Nedapt RFC

Entering Gaussian System, Link 0=g09
Input=nedapt_p1b_opt.com
Output=nedapt_p1b_opt.log
Initial command:
/opt/g09d01/g09/l1.exe "/home/diego/TFG/NEDAPT/Gau-16798.inp"
-scrdir="/home/diego/TFG/NEDAPT/"
Entering Link 1 = /opt/g09d01/g09/l1.exe PID= 16799.
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
29-May-2021
******************************************
%chk=nedapt_p1b_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
N -1.18426 1.81616 -2.3934
H -1.97611 1.20503 -2.6404
H -1.07084 2.50458 -3.13886
H -1.42159 2.30937 -1.53147
N 1.90798 1.77611 -1.72352
H 2.13023 2.46316 -2.44537
H 2.71569 1.14426 -1.6241
H 1.77959 2.26785 -0.83797
O 1.66355 -1.06691 -2.31044
C 0.59237 -2.02919 -2.73067
O 0.93763 -3.20829 -2.79452
H -0.8721 -2.27931 -4.4601
H -1.61872 -2.15104 -2.93657
C -0.92669 -1.70698 -3.64189
O -1.15365 -0.4431 -4.37775
H -1.70743 -0.61301 -5.14329
Pt 0.56888 0.54133 -1.97039
H -1.43059 -0.9275 -1.32525
O -0.88812 -0.80217 -2.23899
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Initialization pass.
----------------------------
! Initial Parameters !
! (Angstroms and Degrees) !
-------------------------- --------------------------
! Name Definition Value Derivative Info. !
--------------------------------------------------------------------------------
! R1 R(1,2) 1.0303 estimate D2E/DX2 !
! R2 R(1,3) 1.021 estimate D2E/DX2 !
! R3 R(1,4) 1.021 estimate D2E/DX2 !
! R4 R(1,17) 2.2085 estimate D2E/DX2 !
! R5 R(5,6) 1.021 estimate D2E/DX2 !
! R6 R(5,7) 1.0303 estimate D2E/DX2 !
! R7 R(5,8) 1.021 estimate D2E/DX2 !
! R8 R(5,17) 1.8382 estimate D2E/DX2 !
! R9 R(9,10) 1.5 estimate D2E/DX2 !
! R10 R(9,17) 1.9749 estimate D2E/DX2 !
! R11 R(10,11) 1.2303 estimate D2E/DX2 !
! R12 R(10,14) 1.8005 estimate D2E/DX2 !
! R13 R(12,14) 1.0 estimate D2E/DX2 !
! R14 R(13,14) 1.0833 estimate D2E/DX2 !
! R15 R(14,15) 1.48 estimate D2E/DX2 !
! R16 R(15,16) 0.96 estimate D2E/DX2 !
! R17 R(17,19) 2.0 estimate D2E/DX2 !
! R18 R(18,19) 1.07 estimate D2E/DX2 !
! A1 A(2,1,3) 108.0754 estimate D2E/DX2 !
! A2 A(2,1,4) 108.0753 estimate D2E/DX2 !
! A3 A(2,1,17) 108.2776 estimate D2E/DX2 !
! A4 A(3,1,4) 108.4496 estimate D2E/DX2 !
! A5 A(3,1,17) 116.1582 estimate D2E/DX2 !
! A6 A(4,1,17) 107.5566 estimate D2E/DX2 !
! A7 A(6,5,7) 108.0742 estimate D2E/DX2 !
! A8 A(6,5,8) 108.4498 estimate D2E/DX2 !
! A9 A(6,5,17) 121.0406 estimate D2E/DX2 !
! A10 A(7,5,8) 108.0736 estimate D2E/DX2 !
! A11 A(7,5,17) 99.9106 estimate D2E/DX2 !
! A12 A(8,5,17) 110.3893 estimate D2E/DX2 !
! A13 A(10,9,17) 100.0679 estimate D2E/DX2 !
! A14 A(9,10,11) 115.4018 estimate D2E/DX2 !
! A15 A(9,10,14) 129.0127 estimate D2E/DX2 !
! A16 A(11,10,14) 112.459 estimate D2E/DX2 !
! A17 A(10,14,12) 105.4035 estimate D2E/DX2 !
! A18 A(10,14,13) 97.8222 estimate D2E/DX2 !
! A19 A(10,14,15) 122.2654 estimate D2E/DX2 !
! A20 A(12,14,13) 109.45 estimate D2E/DX2 !
! A21 A(12,14,15) 95.1815 estimate D2E/DX2 !
! A22 A(13,14,15) 125.156 estimate D2E/DX2 !
! A23 A(14,15,16) 109.5 estimate D2E/DX2 !
! A24 A(1,17,5) 102.4894 estimate D2E/DX2 !
! A25 A(1,17,9) 151.2899 estimate D2E/DX2 !
! A26 A(1,17,19) 77.5106 estimate D2E/DX2 !
! A27 A(5,17,9) 99.5758 estimate D2E/DX2 !
! A28 A(9,17,19) 80.4242 estimate D2E/DX2 !
! A29 A(17,19,18) 109.4712 estimate D2E/DX2 !
! A30 L(5,17,19,1,-1) 180.0 estimate D2E/DX2 !
! A31 L(5,17,19,1,-2) 180.0 estimate D2E/DX2 !
! D1 D(2,1,17,5) 174.4468 estimate D2E/DX2 !
! D2 D(2,1,17,9) 35.0622 estimate D2E/DX2 !
! D3 D(2,1,17,19) -5.5532 estimate D2E/DX2 !
! D4 D(3,1,17,5) 52.6938 estimate D2E/DX2 !
! D5 D(3,1,17,9) -86.6908 estimate D2E/DX2 !
! D6 D(3,1,17,19) -127.3062 estimate D2E/DX2 !
! D7 D(4,1,17,5) -68.9881 estimate D2E/DX2 !
! D8 D(4,1,17,9) 151.6273 estimate D2E/DX2 !
! D9 D(4,1,17,19) 111.0119 estimate D2E/DX2 !
! D10 D(6,5,17,1) -56.4307 estimate D2E/DX2 !
! D11 D(6,5,17,9) 105.0795 estimate D2E/DX2 !
! D12 D(7,5,17,1) -174.6428 estimate D2E/DX2 !
! D13 D(7,5,17,9) -13.1325 estimate D2E/DX2 !
! D14 D(8,5,17,1) 71.7209 estimate D2E/DX2 !
! D15 D(8,5,17,9) -126.7688 estimate D2E/DX2 !
! D16 D(6,5,19,18) -140.2456 estimate D2E/DX2 !
! D17 D(7,5,19,18) 101.5423 estimate D2E/DX2 !
! D18 D(8,5,19,18) -12.094 estimate D2E/DX2 !
! D19 D(17,9,10,11) -167.9941 estimate D2E/DX2 !
! D20 D(17,9,10,14) 33.727 estimate D2E/DX2 !
! D21 D(10,9,17,1) -31.4364 estimate D2E/DX2 !
! D22 D(10,9,17,5) -171.3041 estimate D2E/DX2 !
! D23 D(10,9,17,19) 8.6959 estimate D2E/DX2 !
! D24 D(9,10,14,12) 121.3919 estimate D2E/DX2 !
! D25 D(9,10,14,13) -125.8722 estimate D2E/DX2 !
! D26 D(9,10,14,15) 14.8497 estimate D2E/DX2 !
! D27 D(11,10,14,12) -37.4006 estimate D2E/DX2 !
! D28 D(11,10,14,13) 75.3353 estimate D2E/DX2 !
! D29 D(11,10,14,15) -143.9428 estimate D2E/DX2 !
! D30 D(10,14,15,16) 148.6084 estimate D2E/DX2 !
! D31 D(12,14,15,16) 36.7286 estimate D2E/DX2 !
! D32 D(13,14,15,16) -81.4884 estimate D2E/DX2 !
! D33 D(1,17,19,18) -83.8149 estimate D2E/DX2 !
! D34 D(9,17,19,18) 114.6749 estimate D2E/DX2 !
--------------------------------------------------------------------------------
Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06
Number of steps in this run= 93 maximum allowed number of steps= 114.
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 7 0 -1.184264 1.816161 -2.393400
2 1 0 -1.976114 1.205034 -2.640401
3 1 0 -1.070845 2.504575 -3.138864
4 1 0 -1.421586 2.309372 -1.531473
5 7 0 1.907983 1.776110 -1.723521
6 1 0 2.130232 2.463160 -2.445372
7 1 0 2.715694 1.144257 -1.624096
8 1 0 1.779594 2.267849 -0.837966
9 8 0 1.663554 -1.066913 -2.310436
10 6 0 0.592369 -2.029185 -2.730670
11 8 0 0.937632 -3.208287 -2.794524
12 1 0 -0.872098 -2.279311 -4.460096
13 1 0 -1.618723 -2.151039 -2.936571
14 6 0 -0.926690 -1.706981 -3.641892
15 8 0 -1.153648 -0.443100 -4.377754
16 1 0 -1.707435 -0.613009 -5.143294
17 78 0 0.568883 0.541332 -1.970386
18 1 0 -1.430589 -0.927502 -1.325246
19 8 0 -0.888123 -0.802166 -2.238986
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 N 0.000000
2 H 1.030297 0.000000
3 H 1.021026 1.660357 0.000000
4 H 1.021027 1.660358 1.656753 0.000000
5 N 3.164227 4.031501 3.377465 3.377466 0.000000
6 H 3.377453 4.299185 3.275597 3.670732 1.021029
7 H 4.031496 4.801003 4.299170 4.299204 1.030301
8 H 3.377551 4.299265 3.670854 3.275702 1.021028
9 O 4.053279 4.303231 4.573703 4.639415 2.913244
10 C 4.249337 4.131032 4.846430 4.931244 4.150356
11 O 5.468859 5.290658 6.065422 6.132354 5.189686
12 H 4.597997 4.082989 4.966963 5.471269 5.627089
13 H 4.027713 3.388019 4.692104 4.680645 5.415870
14 C 3.746680 3.253322 4.243940 4.563977 4.883383
15 O 3.007135 2.532033 3.198514 3.968528 4.619895
16 H 3.706278 3.105148 3.760628 4.654813 5.520324
17 Pt 2.208542 2.714116 2.812183 2.698254 1.838153
18 H 2.954542 2.564165 3.898434 3.243450 4.314418
19 O 2.639542 2.318126 3.431867 3.235248 3.838153
6 7 8 9 10
6 H 0.000000
7 H 1.660351 0.000000
8 H 1.656758 1.660344 0.000000
9 O 3.563343 2.543095 3.647227 0.000000
10 C 4.756846 3.975393 4.843173 1.500000 0.000000
11 O 5.805989 4.845208 5.875804 2.312312 1.230270
12 H 5.963567 5.712790 6.389676 3.538429 2.279944
13 H 5.965465 5.600780 5.956448 3.512935 2.223999
14 C 5.307212 5.046585 5.566439 2.981916 1.800467
15 O 4.792110 5.007409 5.336970 3.549588 2.877001
16 H 5.609749 5.919190 6.244562 4.426587 3.621520
17 Pt 2.521279 2.256598 2.393544 1.974940 2.680698
18 H 5.042888 4.644692 4.555544 3.250193 2.698385
19 O 4.451451 4.141757 4.301693 2.566369 1.984738
11 12 13 14 15
11 O 0.000000
12 H 2.629116 0.000000
13 H 2.770000 1.701479 0.000000
14 C 2.539222 1.000000 1.083317 0.000000
15 O 3.811343 1.859495 2.282622 1.480000 0.000000
16 H 4.387319 1.985222 2.691288 2.015080 0.960000
17 Pt 3.856789 4.028785 3.601110 3.175780 3.119558
18 H 3.601281 3.459275 2.031946 2.495666 3.103087
19 O 3.071061 2.667497 1.685188 1.669826 2.184894
16 17 18 19
16 H 0.000000
17 Pt 4.072036 0.000000
18 H 3.840969 2.563507 0.000000
19 O 3.023584 2.000000 1.070000 0.000000
Stoichiometry C2H10N2O4Pt
Framework group C1[X(C2H10N2O4Pt)]
Deg. of freedom 51
Full point group C1 NOp 1
Largest Abelian subgroup C1 NOp 1
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
---------------------------------------------------------------------
1 7 0 -1.201443 1.987949 -0.200323
2 1 0 -0.372525 2.526932 -0.489985
3 1 0 -1.565477 2.403662 0.658256
4 1 0 -1.910011 2.080151 -0.929657
5 7 0 -2.154271 -0.921560 0.599181
6 1 0 -2.551894 -0.608242 1.485876
7 1 0 -1.818193 -1.887584 0.723162
8 1 0 -2.896361 -0.931887 -0.102029
9 8 0 0.670875 -1.570702 0.309082
10 6 0 1.945937 -0.862593 -0.041346
11 8 0 2.943753 -1.578375 -0.116065
12 1 0 3.168026 0.900522 0.730706
13 1 0 2.659603 1.067719 -0.884404
14 6 0 2.361415 0.879870 0.139984
15 8 0 1.559466 1.800417 0.976567
16 1 0 2.130924 2.477378 1.346379
17 78 0 -0.636262 -0.144003 -0.086282
18 1 0 0.914237 0.808336 -1.891987
19 8 0 1.015406 0.702017 -0.832100
---------------------------------------------------------------------
Rotational constants (GHZ): 1.6610032 0.8866486 0.6465804
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 7
No pseudopotential on this center.
2 1
3 1
4 1
5 7
6 1
7 1
8 1
9 8
10 6
11 8
12 1
13 1
14 6
15 8
16 1
17 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
18 1
19 8
===================================================================================
===================
There are 349 symmetry adapted cartesian basis functions of A symmetry.
There are 326 symmetry adapted basis functions of A symmetry.
326 basis functions, 539 primitive gaussians, 349 cartesian basis functions
43 alpha electrons 43 beta electrons
nuclear repulsion energy 665.4991981995 Hartrees.
NAtoms= 19 NActive= 19 NUniq= 19 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= 9870 NPrTT= 39461 LenC2= 9826 LenP2D= 30413.
LDataN: DoStor=T MaxTD1= 8 Len= 415
NBasis= 326 RedAO= T EigKep= 2.08D-05 NBF= 326
NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326
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 3 forward-backward iterations
SCF Done: E(RTPSSh) = -611.826970707 A.U. after 16 cycles
NFock= 16 Conv=0.86D-08 -V/T= 2.1532
**********************************************************************
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) (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) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (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 -- -19.05148 -19.04997 -19.04978 -19.01312 -14.35410
Alpha occ. eigenvalues -- -0.20814 -0.18673 -0.14932
Alpha virt. eigenvalues -- -0.05895 -0.03824 -0.02177 -0.01297 -0.00575
Alpha virt. eigenvalues -- 0.00821 0.01273 0.01421 0.02011 0.02445
Alpha virt. eigenvalues -- 46.79550 47.12014 115.78713
Condensed to atoms (all electrons):
1 2 3 4 5 6
1 N 6.574649 0.405889 0.401078 0.391408 -0.098710 -0.007074
2 H 0.405889 0.620632 -0.088569 -0.058037 -0.018203 0.001206
3 H 0.401078 -0.088569 0.681195 -0.095581 0.004151 -0.004233
4 H 0.391408 -0.058037 -0.095581 0.699005 -0.006040 0.000740
5 N -0.098710 -0.018203 0.004151 -0.006040 7.310395 0.362867
6 H -0.007074 0.001206 -0.004233 0.000740 0.362867 0.792263
7 H 0.005108 0.002270 -0.002192 -0.001947 0.391538 -0.070663
8 H -0.025328 -0.002785 0.000877 -0.004909 0.469140 -0.127496
9 O -0.008878 -0.001027 -0.000813 -0.002701 0.034199 -0.008207
10 C -0.019345 -0.005279 -0.008238 -0.004766 -0.035219 0.000452
11 O -0.001437 -0.000835 0.000607 0.000207 0.001108 0.001983
12 H -0.005016 0.004831 0.000958 -0.002425 -0.004484 0.000902
13 H 0.000914 -0.002656 -0.002651 0.001211 -0.002593 -0.000321
14 C -0.000736 0.009550 0.005090 -0.008979 -0.005768 -0.008137
15 O -0.023587 0.020408 -0.004499 0.007966 -0.004133 0.002633
16 H 0.000075 0.002007 -0.002653 -0.000540 0.000819 -0.000839
17 Pt -0.205816 -0.056849 0.006500 -0.001363 -0.816117 -0.006526
18 H -0.002385 0.006052 -0.004929 0.001516 -0.052656 0.002286
19 O -0.089803 0.019143 -0.021521 -0.019700 0.113447 -0.026810
7 8 9 10 11 12
1 N 0.005108 -0.025328 -0.008878 -0.019345 -0.001437 -0.005016
2 H 0.002270 -0.002785 -0.001027 -0.005279 -0.000835 0.004831
3 H -0.002192 0.000877 -0.000813 -0.008238 0.000607 0.000958
4 H -0.001947 -0.004909 -0.002701 -0.004766 0.000207 -0.002425
5 N 0.391538 0.469140 0.034199 -0.035219 0.001108 -0.004484
6 H -0.070663 -0.127496 -0.008207 0.000452 0.001983 0.000902
7 H 0.662621 -0.059024 0.021386 -0.005257 -0.000269 0.002058
8 H -0.059024 0.735144 -0.000692 0.008026 0.000604 -0.001392
9 O 0.021386 -0.000692 9.132118 -0.091018 -0.117875 -0.008763
10 C -0.005257 0.008026 -0.091018 5.844080 0.113413 0.042889
11 O -0.000269 0.000604 -0.117875 0.113413 8.573739 -0.015466
12 H 0.002058 -0.001392 -0.008763 0.042889 -0.015466 2.723979
13 H -0.000749 0.002763 0.028111 0.037922 0.034297 -0.653689
14 C 0.002212 0.002063 0.090892 0.074097 -0.087560 -0.297842
15 O -0.005688 -0.003176 -0.002786 -0.066592 0.018770 -0.313476
16 H 0.000318 0.000292 0.001409 -0.001754 -0.001534 0.017474
17 Pt -0.138743 -0.096923 -0.173253 0.182314 0.112239 0.036937
18 H 0.002138 -0.000064 -0.006640 0.057597 0.001124 -0.002173
19 O -0.000749 -0.006244 -0.016757 -0.706661 -0.030516 0.192120
13 14 15 16 17 18
1 N 0.000914 -0.000736 -0.023587 0.000075 -0.205816 -0.002385
2 H -0.002656 0.009550 0.020408 0.002007 -0.056849 0.006052
3 H -0.002651 0.005090 -0.004499 -0.002653 0.006500 -0.004929
4 H 0.001211 -0.008979 0.007966 -0.000540 -0.001363 0.001516
5 N -0.002593 -0.005768 -0.004133 0.000819 -0.816117 -0.052656
6 H -0.000321 -0.008137 0.002633 -0.000839 -0.006526 0.002286
7 H -0.000749 0.002212 -0.005688 0.000318 -0.138743 0.002138
8 H 0.002763 0.002063 -0.003176 0.000292 -0.096923 -0.000064
9 O 0.028111 0.090892 -0.002786 0.001409 -0.173253 -0.006640
10 C 0.037922 0.074097 -0.066592 -0.001754 0.182314 0.057597
11 O 0.034297 -0.087560 0.018770 -0.001534 0.112239 0.001124
12 H -0.653689 -0.297842 -0.313476 0.017474 0.036937 -0.002173
13 H 1.803892 0.305503 0.203329 -0.038253 0.095413 0.102815
14 C 0.305503 4.751994 0.106000 -0.044056 -0.354888 0.009540
15 O 0.203329 0.106000 8.543161 0.344426 0.185680 0.027530
16 H -0.038253 -0.044056 0.344426 0.595387 -0.028490 -0.001419
17 Pt 0.095413 -0.354888 0.185680 -0.028490 19.654239 0.156826
18 H 0.102815 0.009540 0.027530 -0.001419 0.156826 0.532105
19 O -0.765263 0.057185 -0.414913 0.072306 -1.767541 -0.075921
19
1 N -0.089803
2 H 0.019143
3 H -0.021521
4 H -0.019700
5 N 0.113447
6 H -0.026810
7 H -0.000749
8 H -0.006244
9 O -0.016757
10 C -0.706661
11 O -0.030516
12 H 0.192120
13 H -0.765263
14 C 0.057185
15 O -0.414913
16 H 0.072306
17 Pt -1.767541
18 H -0.075921
19 O 11.901238
Mulliken charges:
1
1 N -0.291006
2 H 0.142250
3 H 0.135425
4 H 0.104935
5 N -0.643744
6 H 0.094974
7 H 0.195633
8 H 0.109124
9 O -0.868704
10 C 0.583340
11 O -0.602601
12 H -0.717423
13 H -0.149996
14 C 1.393842
15 O -0.621053
16 H 0.085025
17 Pt 1.216361
18 H 0.246659
19 O -0.413040
Sum of Mulliken charges = 0.00000
Mulliken charges with hydrogens summed into heavy atoms:
1
1 N 0.091604
5 N -0.244012
9 O -0.868704
10 C 0.583340
11 O -0.602601
14 C 0.526422
15 O -0.536028
17 Pt 1.216361
19 O -0.166382
Electronic spatial extent (au): <R**2>= 1668.7533
Charge= 0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= -10.1563 Y= 5.7235 Z= 0.1829
Tot= 11.6594
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -68.8552 YY= -68.5679 ZZ= -68.7914
XY= 11.3262 XZ= -3.2063 YZ= -1.8974
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= -0.1171 YY= 0.1702 ZZ= -0.0532
XY= 11.3262 XZ= -3.2063 YZ= -1.8974
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= -155.6730 YYY= 27.1429 ZZZ= -8.3747
XYY= -52.0486
XXY= 26.0090 XXZ= 9.8313 XZZ= -27.8183
YZZ= 2.0471
YYZ= 3.8952 XYZ= 6.1588
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -1284.8032 YYYY= -637.5543 ZZZZ= -183.6953
XXXY= 120.2376
XXXZ= 11.0983 YYYX= 58.6190 YYYZ= 15.6048
ZZZX= -11.0360
ZZZY= -1.4387 XXYY= -311.9745 XXZZ= -211.3614
YYZZ= -130.0408
XXYZ= 3.9447 YYXZ= 15.5462 ZZXY= 11.0273
N-N= 6.654991981995D+02 E-N=-2.738505504492D+03 KE= 5.305471007185D+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 7 0.009055512 0.011881792 0.018658680
2 1 0.012555257 -0.003851875 -0.000657951
3 1 0.000784530 -0.001382298 0.000496736
4 1 -0.006372110 0.004074073 -0.002970226
5 7 0.089871112 0.044942422 0.017539731
6 1 0.001599343 0.002672167 -0.003293346
7 1 0.011399743 0.014955654 0.001938759
8 1 0.006200248 0.004884910 0.002860963
9 8 -0.041260659 -0.026618298 0.002570367
10 6 0.046297984 -0.027636518 -0.080253600
11 8 -0.010676135 0.021927422 0.023011194
12 1 0.017663074 -0.070282878 -0.073149177
13 1 -0.025304788 -0.022373166 -0.021062200
14 6 0.041663668 -0.016688995 -0.006408463
15 8 -0.007808650 0.019898706 0.020380254
16 1 0.000476750 -0.010036268 -0.008120664
17 78 -0.141348697 -0.054814922 -0.045602165
18 1 0.021990245 0.009468868 -0.043699883
19 8 -0.026786425 0.098979204 0.197760991
-------------------------------------------------------------------
Cartesian Forces: Max 0.197760991 RMS 0.045307440
Berny optimization.
FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
Internal Forces: Max 0.811926677 RMS 0.111618928
Search for a local minimum.
Step number 1 out of a maximum of 93
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Mixed Optimization -- RFO/linear search
Second derivative matrix not updated -- first step.
ITU= 0
Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.00257
Eigenvalues --- 0.00369 0.00430 0.00626 0.00634 0.00722
Eigenvalues --- 0.04238 0.04320 0.04990 0.05927 0.06401
Eigenvalues --- 0.07327 0.11526 0.11726 0.12383 0.13933
Eigenvalues --- 0.14640 0.16000 0.16000 0.16000 0.16000
Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.17644
Eigenvalues --- 0.19823 0.21255 0.22112 0.24441 0.24665
Eigenvalues --- 0.25000 0.25000 0.32100 0.32377 0.34570
Eigenvalues --- 0.35597 0.37230 0.42734 0.42735 0.44174
Eigenvalues --- 0.44174 0.44175 0.44175 0.47688 0.55473
Eigenvalues --- 0.90974
RFO step: Lambda=-9.21944635D-01 EMin= 2.30000000D-03
Linear search not attempted -- first point.
Maximum step size ( 0.300) exceeded in Quadratic search.
-- Step size scaled by 0.377
Iteration 1 RMS(Cart)= 0.30696206 RMS(Int)= 0.01373102
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 1.94698 -0.00720 0.00000 -0.00201 -0.00201 1.94497
R2 1.92946 -0.00120 0.00000 -0.00033 -0.00033 1.92913
R3 1.92946 0.00093 0.00000 0.00026 0.00026 1.92972
R4 4.17354 -0.00949 0.00000 -0.00344 -0.00344 4.17010
R5 1.92947 0.00447 0.00000 0.00124 0.00124 1.93070
R6 1.94699 -0.00005 0.00000 -0.00002 -0.00002 1.94697
R7 1.92946 0.00406 0.00000 0.00112 0.00112 1.93059
R8 3.47361 0.12732 0.00000 0.03863 0.03863 3.51223
R9 2.83459 0.06375 0.00000 0.01930 0.01930 2.85389
R10 3.73210 0.14368 0.00000 0.04776 0.04776 3.77985
R11 2.32487 -0.02521 0.00000 -0.00519 -0.00519 2.31968
R12 3.40239 0.00436 0.00000 0.00155 0.00155 3.40394
R13 1.88973 0.10104 0.00000 0.02724 0.02724 1.91696
R14 2.04717 0.01162 0.00000 0.00343 0.00343 2.05060
R15 2.79679 0.00344 0.00000 0.00102 0.00102 2.79782
R16 1.81414 0.00798 0.00000 0.00204 0.00204 1.81617
R17 3.77945 -0.09004 0.00000 -0.03031 -0.03031 3.74914
R18 2.02201 -0.04958 0.00000 -0.01444 -0.01444 2.00756
A1 1.88627 0.00564 0.00000 0.00183 0.00183 1.88810
A2 1.88627 0.00201 0.00000 0.00074 0.00075 1.88702
A3 1.88980 -0.01585 0.00000 -0.00558 -0.00558 1.88422
A4 1.89280 -0.00423 0.00000 -0.00138 -0.00138 1.89143
A5 2.02734 -0.00134 0.00000 -0.00048 -0.00049 2.02685
A6 1.87722 0.01400 0.00000 0.00496 0.00496 1.88218
A7 1.88625 -0.01597 0.00000 -0.00563 -0.00564 1.88061
A8 1.89281 -0.00083 0.00000 -0.00033 -0.00034 1.89247
A9 2.11256 -0.00656 0.00000 -0.00234 -0.00235 2.11020
A10 1.88624 -0.01027 0.00000 -0.00343 -0.00341 1.88283
A11 1.74377 0.02269 0.00000 0.00793 0.00794 1.75170
A12 1.92666 0.01010 0.00000 0.00354 0.00354 1.93020
A13 1.74651 0.81193 0.00000 0.26124 0.26124 2.00776
A14 2.01414 -0.09399 0.00000 -0.03078 -0.03068 1.98346
A15 2.25170 0.19733 0.00000 0.06298 0.06307 2.31476
A16 1.96278 -0.11298 0.00000 -0.03689 -0.03680 1.92598
A17 1.83964 -0.02756 0.00000 -0.00990 -0.00989 1.82974
A18 1.70732 0.02885 0.00000 0.01028 0.01028 1.71760
A19 2.13393 0.00040 0.00000 0.00033 0.00033 2.13426
A20 1.91026 -0.01534 0.00000 -0.00576 -0.00573 1.90453
A21 1.66123 0.01878 0.00000 0.00649 0.00649 1.66772
A22 2.18438 -0.01578 0.00000 -0.00537 -0.00539 2.17900
A23 1.91114 -0.01400 0.00000 -0.00488 -0.00488 1.90626
A24 1.78878 0.02790 0.00000 0.00705 0.00733 1.79611
A25 2.64051 0.10316 0.00000 0.03483 0.03467 2.67517
A26 1.35281 -0.06610 0.00000 -0.02033 -0.02060 1.33222
A27 1.73793 -0.12134 0.00000 -0.03914 -0.03904 1.69888
A28 1.40367 0.18468 0.00000 0.06278 0.06233 1.46600
A29 1.91063 0.00004 0.00000 0.00001 0.00001 1.91064
A30 3.14159 -0.03819 0.00000 -0.01328 -0.01327 3.12833
A31 3.14159 0.08757 0.00000 0.03567 0.03569 3.17728
D1 3.04467 0.00875 0.00000 0.00437 0.00435 3.04902
D2 0.61195 0.06046 0.00000 0.02316 0.02323 0.63518
D3 -0.09692 -0.07883 0.00000 -0.03130 -0.03133 -0.12826
D4 0.91968 0.01467 0.00000 0.00666 0.00664 0.92632
D5 -1.51304 0.06638 0.00000 0.02546 0.02552 -1.48752
D6 -2.22191 -0.07290 0.00000 -0.02901 -0.02904 -2.25096
D7 -1.20407 0.01027 0.00000 0.00496 0.00493 -1.19914
D8 2.64639 0.06199 0.00000 0.02375 0.02381 2.67020
D9 1.93752 -0.07730 0.00000 -0.03072 -0.03075 1.90677
D10 -0.98490 -0.03079 0.00000 -0.01023 -0.01047 -0.99537
D11 1.83398 0.01887 0.00000 0.00592 0.00587 1.83985
D12 -3.04809 -0.02458 0.00000 -0.00798 -0.00818 -3.05627
D13 -0.22921 0.02508 0.00000 0.00817 0.00816 -0.22105
D14 1.25177 -0.02756 0.00000 -0.00920 -0.00947 1.24230
D15 -2.21253 0.02210 0.00000 0.00695 0.00687 -2.20566
D16 -2.44775 0.02275 0.00000 0.00875 0.00905 -2.43869
D17 1.77225 -0.00328 0.00000 -0.00155 -0.00135 1.77090
D18 -0.21108 -0.00066 0.00000 -0.00005 0.00031 -0.21077
D19 -2.93205 0.12971 0.00000 0.05291 0.05292 -2.87913
D20 0.58865 0.19495 0.00000 0.07935 0.07933 0.66798
D21 -0.54867 0.11240 0.00000 0.04562 0.04532 -0.50335
D22 -2.98982 0.14077 0.00000 0.05721 0.05738 -2.93244
D23 0.15177 0.21072 0.00000 0.08644 0.08656 0.23833
D24 2.11869 -0.03847 0.00000 -0.01591 -0.01591 2.10277
D25 -2.19688 -0.05189 0.00000 -0.02103 -0.02107 -2.21795
D26 0.25918 -0.04219 0.00000 -0.01700 -0.01701 0.24217
D27 -0.65276 0.02428 0.00000 0.00960 0.00963 -0.64314
D28 1.31485 0.01085 0.00000 0.00448 0.00447 1.31932
D29 -2.51228 0.02055 0.00000 0.00851 0.00853 -2.50374
D30 2.59371 -0.02132 0.00000 -0.00805 -0.00804 2.58566
D31 0.64104 -0.00092 0.00000 -0.00060 -0.00060 0.64044
D32 -1.42224 0.01089 0.00000 0.00404 0.00403 -1.41821
D33 -1.46285 0.00492 0.00000 0.00016 0.00032 -1.46253
D34 2.00145 -0.01416 0.00000 -0.00341 -0.00442 1.99703
Item Value Threshold Converged?
Maximum Force 0.811927 0.000450 NO
RMS Force 0.111619 0.000300 NO
Maximum Displacement 1.214735 0.001800 NO
RMS Displacement 0.401420 0.001200 NO
Predicted change in Energy=-3.364850D-01
Input orientation:
---------------------------------------------------------------------
---------------------------------------------------------------------
1 7 0 -1.174774 2.168637 -2.099090
2 1 0 -2.039304 1.644949 -2.293147
3 1 0 -1.057092 2.871281 -2.830239
4 1 0 -1.288742 2.649830 -1.205647
5 7 0 1.965514 1.798427 -1.701454
6 1 0 2.203609 2.484474 -2.420124
7 1 0 2.710325 1.086690 -1.687574
8 1 0 1.963783 2.268310 -0.794304
9 8 0 1.431693 -0.978212 -2.341981
10 6 0 0.553235 -2.094852 -2.854001
11 8 0 1.102453 -3.192657 -2.854164
12 1 0 -0.618350 -2.701899 -4.716348
13 1 0 -1.561703 -2.670730 -3.289173
14 6 0 -0.888298 -2.115431 -3.933904
15 8 0 -1.276302 -0.947721 -4.757257
16 1 0 -1.689821 -1.255819 -5.568273
17 78 0 0.467933 0.711891 -1.877691
18 1 0 -1.604817 -0.501974 -1.040972
19 8 0 -1.153514 -0.424836 -1.999605
---------------------------------------------------------------------
1 2 3 4 5
1 N 0.000000
2 H 1.029232 0.000000
3 H 1.020851 1.660451 0.000000
4 H 1.021164 1.660055 1.655899 0.000000
5 N 3.186939 4.051200 3.400194 3.400132 0.000000
6 H 3.408268 4.327036 3.309076 3.701191 1.021683
7 H 4.053881 4.820513 4.322485 4.320671 1.030293
8 H 3.400432 4.319700 3.692464 3.300557 1.021623
9 O 4.093327 4.350997 4.609885 4.674902 2.899132
10 C 4.661893 4.584968 5.220747 5.349949 4.298898
11 O 5.873616 5.795499 6.437045 6.524575 5.194664
12 H 5.557136 5.175529 5.900020 6.435483 6.001573
13 H 4.998548 4.454801 5.583828 5.720485 5.910624
14 C 4.669245 4.261144 5.110172 5.505583 5.333513
15 O 4.097297 3.657314 4.283249 5.055339 5.233415
16 H 4.901775 4.388969 4.993008 5.869196 6.135323
17 Pt 2.206720 2.707294 2.809985 2.700585 1.858593
18 H 2.904602 2.523093 3.857502 3.171890 4.298295
19 O 2.595467 2.270418 3.400534 3.178399 3.841891
6 7 8 9 10
6 H 0.000000
7 H 1.657465 0.000000
8 H 1.657569 1.658759 0.000000
9 O 3.548543 2.515348 3.635702 0.000000
10 C 4.886943 4.016940 5.026846 1.510211 0.000000
11 O 5.799203 4.717945 5.899752 2.296627 1.227524
12 H 6.335185 5.882768 6.837603 3.579300 2.282423
13 H 6.442744 5.910461 6.561062 3.566820 2.234720
14 C 5.745481 5.315042 6.099888 3.034772 1.801286
15 O 5.417743 5.427244 6.045328 3.628736 2.878454
16 H 6.249755 6.317315 6.968435 4.497763 3.619745
17 Pt 2.539460 2.281434 2.415313 2.000211 2.972922
18 H 5.032399 4.643532 4.524402 3.337636 3.237518
19 O 4.462196 4.160688 4.292240 2.665847 2.536127
11 12 13 14 15
11 O 0.000000
12 H 2.582583 0.000000
13 H 2.749431 1.711056 0.000000
14 C 2.507856 1.014414 1.085131 0.000000
15 O 3.784174 1.873957 2.281553 1.480542 0.000000
16 H 4.349083 1.991224 2.685644 2.013091 0.961078
17 Pt 4.074507 4.570770 4.189729 3.749816 3.753473
18 H 4.225725 4.395585 3.124063 3.389055 3.757311
19 O 3.671579 3.584984 2.621764 2.582627 2.809471
16 17 18 19
16 H 0.000000
17 Pt 4.706185 0.000000
18 H 4.590421 2.543591 0.000000
19 O 3.703181 1.983961 1.062356 0.000000
Deg. of freedom 51
---------------------------------------------------------------------
---------------------------------------------------------------------
1 7 0 -1.601880 1.913607 -0.087686
2 1 0 -0.896084 2.558061 -0.469590
3 1 0 -1.912050 2.278803 0.813737
4 1 0 -2.400903 1.904735 -0.723500
5 7 0 -2.039676 -1.118906 0.789116
6 1 0 -2.363295 -0.869965 1.725671
7 1 0 -1.561566 -2.029265 0.853636
8 1 0 -2.855802 -1.235341 0.185713
9 8 0 0.775658 -1.409167 0.160937
10 6 0 2.144991 -0.859281 -0.160451
11 8 0 3.003614 -1.725708 -0.297876
12 1 0 3.726114 0.544370 0.699356
13 1 0 3.236766 0.949179 -0.889474
14 6 0 2.913563 0.744431 0.125970
15 8 0 2.331658 1.747032 1.046939
16 1 0 3.040501 2.257520 1.447705
17 78 0 -0.731522 -0.114120 -0.067335
18 1 0 0.342540 1.042647 -2.061861
19 8 0 0.619328 0.966193 -1.039049
---------------------------------------------------------------------
Basis read from rwf: (5D, 7F)
Pseudo-potential data read from rwf file.
Initial guess from the checkpoint file: "nedapt_p1b_opt.chk"
B after Tr= 0.000000 0.000000 0.000000
Rot= 0.998773 -0.025710 -0.042216 0.003089 Ang= -5.68 deg.
AccDes= 0.00D+00
guess.
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
0
0
NFock= 16 Conv=0.41D-08 -V/T= 2.1553
NMatT=0.
-------------------------------------------------------------------
Number Number X Y Z
-------------------------------------------------------------------
1 7 0.014554850 0.010895662 0.015688521
2 1 0.010992201 -0.007903472 0.000725959
3 1 0.001074294 0.000026205 0.000685793
4 1 -0.006036359 0.004326886 -0.002096866
5 7 0.084490486 0.029421571 0.007890223
6 1 0.001894896 0.002314766 -0.002369602
7 1 0.011377945 0.012370154 0.001056191
8 1 0.006032581 0.003736296 0.001625912
9 8 -0.034410720 -0.034713566 -0.008825330
10 6 0.035005855 0.016953059 -0.038094383
11 8 -0.023035838 0.024080388 0.011089006
12 1 0.033800858 -0.056647755 -0.035716518
13 1 -0.019231844 0.014211029 0.003718868
14 6 0.033815417 0.043660273 0.030280813
15 8 -0.001528129 0.009997883 0.046714139
16 1 0.000432508 -0.010106603 -0.002583678
17 78 -0.141866667 -0.058168864 -0.037499635
18 1 0.031464773 0.003781332 -0.054806083
19 8 -0.038827108 -0.008235242 0.062516670
-------------------------------------------------------------------
Berny optimization.
Using GEDIIS/GDIIS optimizer.
GSVD: received Info= 1 from GESDD.
Update second derivatives using D2CorX and points 1 2
DE= -1.34D-01 DEPred=-3.36D-01 R= 3.97D-01
Trust test= 3.97D-01 RLast= 3.43D-01 DXMaxT set to 3.00D-01
ITU= 0 0
Use linear search instead of GDIIS.
Eigenvalues --- 0.00230 0.00230 0.00230 0.00250 0.00257
Eigenvalues --- 0.00391 0.00444 0.00634 0.00644 0.00738
Eigenvalues --- 0.04209 0.04316 0.04996 0.05929 0.06363
Eigenvalues --- 0.07349 0.11633 0.11725 0.12401 0.13863
Eigenvalues --- 0.14653 0.15979 0.15998 0.15999 0.16000
Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.17249
Eigenvalues --- 0.19868 0.21348 0.22108 0.24461 0.24678
Eigenvalues --- 0.24969 0.31466 0.32180 0.34549 0.35593
Eigenvalues --- 0.37063 0.42733 0.42734 0.44172 0.44174
Eigenvalues --- 0.44175 0.44175 0.47203 0.55470 0.90839
Quartic linear search produced a step of 0.93330.
Maximum step size ( 0.300) exceeded in Quadratic search.
-- Step size scaled by 0.446
R1 1.94497 -0.00535 -0.00188 -0.00537 -0.00725 1.93772
R2 1.92913 -0.00035 -0.00031 -0.00025 -0.00056 1.92857
R3 1.92972 0.00088 0.00024 0.00089 0.00113 1.93085
R4 4.17010 -0.01198 -0.00321 -0.02481 -0.02802 4.14208
R5 1.93070 0.00366 0.00115 0.00364 0.00479 1.93549
R6 1.94697 -0.00031 -0.00001 -0.00036 -0.00037 1.94660
R7 1.93059 0.00316 0.00105 0.00312 0.00417 1.93475
R8 3.51223 0.11237 0.03605 0.14148 0.17753 3.68976
R9 2.85389 -0.07087 0.01801 -0.10476 -0.08675 2.76714
R10 3.77985 0.00417 0.04457 -0.00360 0.04097 3.82082
R11 2.31968 -0.03184 -0.00484 -0.01885 -0.02369 2.29600
R12 3.40394 -0.06329 0.00144 -0.12501 -0.12357 3.28037
R13 1.91696 0.06930 0.02542 0.06281 0.08823 2.00519
R14 2.05060 0.00686 0.00320 0.00762 0.01082 2.06142
R15 2.79782 -0.02433 0.00096 -0.03277 -0.03181 2.76601
R16 1.81617 0.00523 0.00190 0.00412 0.00602 1.82220
R17 3.74914 0.00810 -0.02829 0.02008 -0.00821 3.74093
R18 2.00756 -0.06310 -0.01348 -0.07456 -0.08804 1.91952
A1 1.88810 0.00763 0.00171 0.01225 0.01373 1.90183
A2 1.88702 0.00228 0.00070 0.00423 0.00532 1.89234
A3 1.88422 -0.01863 -0.00521 -0.03545 -0.04061 1.84361
A4 1.89143 -0.00444 -0.00129 -0.00633 -0.00776 1.88367
A5 2.02685 0.00017 -0.00046 0.00037 -0.00027 2.02659
A6 1.88218 0.01315 0.00463 0.02524 0.02995 1.91212
A7 1.88061 -0.01014 -0.00527 -0.01820 -0.02350 1.85711
A8 1.89247 -0.00432 -0.00032 -0.00904 -0.00933 1.88314
A9 2.11020 -0.00511 -0.00220 -0.00987 -0.01210 2.09811
A10 1.88283 -0.00944 -0.00319 -0.01597 -0.01960 1.86323
A11 1.75170 0.02248 0.00741 0.04197 0.04918 1.80088
A12 1.93020 0.00646 0.00330 0.01146 0.01459 1.94479
A13 2.00776 0.02509 0.24382 -0.03332 0.21050 2.21825
A14 1.98346 0.01491 -0.02864 0.03126 0.00271 1.98616
A15 2.31476 -0.02188 0.05886 -0.05252 0.00642 2.32118
A16 1.92598 0.00771 -0.03434 0.02154 -0.01272 1.91326
A17 1.82974 -0.01885 -0.00923 -0.03479 -0.04354 1.78620
A18 1.71760 0.02170 0.00959 0.03475 0.04388 1.76148
A19 2.13426 -0.02039 0.00031 -0.03454 -0.03459 2.09967
A20 1.90453 0.00085 -0.00535 0.00538 0.00096 1.90549
A21 1.66772 0.03344 0.00605 0.06796 0.07426 1.74198
A22 2.17900 -0.01768 -0.00503 -0.03805 -0.04310 2.13589
A23 1.90626 -0.01609 -0.00455 -0.02965 -0.03421 1.87205
A24 1.79611 0.00413 0.00684 -0.00061 0.00833 1.80444
A25 2.67517 0.03936 0.03236 0.06408 0.09514 2.77031
A26 1.33222 0.00788 -0.01922 0.02874 0.00700 1.33922
A27 1.69888 -0.03719 -0.03644 -0.05493 -0.09034 1.60854
A28 1.46600 0.02552 0.05818 0.03281 0.08750 1.55350
A29 1.91064 -0.00737 0.00001 -0.01389 -0.01386 1.89679
A30 3.12833 0.01201 -0.01238 0.02813 0.01534 3.14366
A31 3.17728 0.00132 0.03331 0.01845 0.05181 3.22909
D1 3.04902 -0.00531 0.00406 -0.00680 -0.00267 3.04635
D2 0.63518 0.00647 0.02168 0.01709 0.03918 0.67436
D3 -0.12826 -0.00663 -0.02924 -0.02526 -0.05448 -0.18274
D4 0.92632 -0.00096 0.00620 0.00444 0.01052 0.93684
D5 -1.48752 0.01083 0.02382 0.02834 0.05238 -1.43515
D6 -2.25096 -0.00228 -0.02711 -0.01401 -0.04129 -2.29225
D7 -1.19914 -0.00548 0.00460 -0.00713 -0.00277 -1.20191
D8 2.67020 0.00630 0.02222 0.01676 0.03908 2.70929
D9 1.90677 -0.00680 -0.02870 -0.02558 -0.05458 1.85219
D10 -0.99537 -0.00775 -0.00977 -0.00905 -0.02023 -1.01561
D11 1.83985 0.01431 0.00547 0.02497 0.03073 1.87058
D12 -3.05627 -0.00953 -0.00763 -0.01315 -0.02174 -3.07802
D13 -0.22105 0.01253 0.00761 0.02087 0.02922 -0.19183
D14 1.24230 -0.01227 -0.00884 -0.01989 -0.03038 1.21192
D15 -2.20566 0.00980 0.00641 0.01412 0.02058 -2.18508
D16 -2.43869 -0.00243 0.00845 -0.00356 0.00604 -2.43265
D17 1.77090 -0.00158 -0.00126 -0.00573 -0.00641 1.76449
D18 -0.21077 -0.00148 0.00029 -0.00370 -0.00218 -0.21295
D19 -2.87913 0.01593 0.04939 0.06541 0.11479 -2.76433
D20 0.66798 0.00995 0.07404 0.05554 0.12959 0.79757
D21 -0.50335 0.00586 0.04230 0.03687 0.07706 -0.42629
D22 -2.93244 0.01234 0.05356 0.05405 0.10881 -2.82363
D23 0.23833 0.01771 0.08078 0.08065 0.16234 0.40067
D24 2.10277 0.00848 -0.01485 0.01491 0.00042 2.10320
D25 -2.21795 0.01186 -0.01966 0.02337 0.00364 -2.21431
D26 0.24217 -0.01063 -0.01587 -0.02972 -0.04590 0.19626
D27 -0.64314 0.00112 0.00898 0.00294 0.01229 -0.63084
D28 1.31932 0.00451 0.00418 0.01140 0.01551 1.33483
D29 -2.50374 -0.01798 0.00796 -0.04170 -0.03403 -2.53778
D30 2.58566 0.00159 -0.00751 0.00765 -0.00085 2.58481
D31 0.64044 0.00807 -0.00056 0.01404 0.01359 0.65402
D32 -1.41821 -0.01266 0.00376 -0.03183 -0.02718 -1.44539
D33 -1.46253 0.01034 0.00030 0.01136 0.01380 -1.44872
D34 1.99703 -0.01177 -0.00413 -0.01710 -0.02629 1.97074
RMS Force 0.023309 0.000300 NO
Input orientation:
---------------------------------------------------------------------
---------------------------------------------------------------------
1 7 0 -1.220421 2.418961 -1.795311
2 1 0 -2.136911 1.965815 -1.873684
3 1 0 -1.132103 3.118528 -2.533103
4 1 0 -1.175105 2.902520 -0.896357
5 7 0 1.960504 1.728664 -1.856705
6 1 0 2.174829 2.387761 -2.610814
7 1 0 2.645576 0.963458 -1.935682
8 1 0 2.144621 2.198901 -0.966087
9 8 0 1.109118 -0.958340 -2.360230
10 6 0 0.442843 -2.137200 -2.917508
11 8 0 1.067099 -3.168990 -2.769483
12 1 0 -0.235071 -2.977891 -4.856676
13 1 0 -1.499677 -2.926013 -3.642418
14 6 0 -0.740775 -2.346562 -4.169928
15 8 0 -1.080979 -1.233924 -5.058038
16 1 0 -1.308325 -1.611591 -5.915645
17 78 0 0.247701 0.791708 -1.827939
18 1 0 -1.738810 -0.157998 -0.648774
19 8 0 -1.478285 -0.157451 -1.630565
---------------------------------------------------------------------
1 2 3 4 5
1 N 0.000000
2 H 1.025396 0.000000
3 H 1.020554 1.665299 0.000000
4 H 1.021764 1.660619 1.651498 0.000000
5 N 3.255543 4.104307 3.457377 3.483138 0.000000
6 H 3.491953 4.394599 3.387603 3.798210 1.024220
7 H 4.133295 4.886794 4.390000 4.408828 1.030098
8 H 3.472686 4.382874 3.746755 3.394190 1.023828
9 O 4.141503 4.395920 4.655514 4.718775 2.863282
10 C 4.978390 4.957765 5.500082 5.665826 4.286432
11 O 6.116122 6.118363 6.665227 6.737901 5.061457
12 H 6.282426 6.079101 6.585590 7.151715 5.997669
13 H 5.662025 5.240655 6.156474 6.451201 6.068577
14 C 5.345939 5.081193 5.718351 6.201433 5.408823
15 O 4.899837 4.636101 5.032073 5.868443 5.317526
16 H 5.764566 5.460938 5.817789 6.751904 6.190116
17 Pt 2.191894 2.658382 2.795569 2.710674 1.952539
18 H 2.867750 2.483842 3.828108 3.121831 4.324755
19 O 2.594520 2.236326 3.415620 3.161392 3.928592
6 7 8 9 10
6 H 0.000000
7 H 1.645006 0.000000
8 H 1.655810 1.648451 0.000000
9 O 3.520643 2.496849 3.603342 0.000000
10 C 4.854803 3.928117 5.050333 1.464306 0.000000
11 O 5.668309 4.501549 5.764334 2.248606 1.214989
12 H 6.296169 5.688987 6.899188 3.481045 2.219617
13 H 6.542354 5.934986 6.834354 3.510207 2.218356
14 C 5.774547 5.235978 6.265089 2.936711 1.735897
15 O 5.450303 5.335243 6.239620 3.485777 2.778455
16 H 6.248927 6.172870 7.137284 4.348763 3.511649
17 Pt 2.621851 2.406432 2.514218 2.021890 3.131092
18 H 5.064292 4.704959 4.553756 3.417648 3.718064
19 O 4.558973 4.284363 4.372571 2.805083 3.044070
11 12 13 14 15
11 O 0.000000
12 H 2.467496 0.000000
13 H 2.722020 1.753951 0.000000
14 C 2.430235 1.061102 1.090854 0.000000
15 O 3.687303 1.948725 2.245541 1.463708 0.000000
16 H 4.238687 2.034716 2.632847 1.977327 0.964266
17 Pt 4.152715 4.859649 4.490780 4.038654 4.037588
18 H 4.629968 5.283887 4.084237 4.264318 4.586062
19 O 4.104325 4.461867 3.422418 3.432855 3.614446
16 17 18 19
16 H 0.000000
17 Pt 4.990631 0.000000
18 H 5.480710 2.497718 0.000000
19 O 4.528281 1.979618 1.015768 0.000000
Deg. of freedom 51
---------------------------------------------------------------------
---------------------------------------------------------------------
1 7 0 -2.084698 1.643830 0.057192
2 1 0 -1.580475 2.405314 -0.409004
3 1 0 -2.349182 1.946585 0.995232
4 1 0 -2.941986 1.456273 -0.466146
5 7 0 -1.696652 -1.448654 0.997682
6 1 0 -1.927633 -1.267520 1.978939
7 1 0 -1.042616 -2.244475 0.994890
8 1 0 -2.548979 -1.765442 0.527143
9 8 0 0.959117 -1.163121 -0.033696
10 6 0 2.308115 -0.668728 -0.316491
11 8 0 3.090997 -1.538975 -0.642014
12 1 0 4.025118 0.321648 0.682388
13 1 0 3.494774 1.149892 -0.769883
14 6 0 3.182834 0.741671 0.192412
15 8 0 2.662342 1.584690 1.269838
16 1 0 3.421247 1.954213 1.736019
17 78 0 -0.759616 -0.098474 -0.056539
18 1 0 -0.342065 1.166013 -2.169669
19 8 0 0.108242 1.211726 -1.260318
---------------------------------------------------------------------
B after Tr= 0.000000 0.000000 0.000000
Rot= 0.997698 -0.049441 -0.032856 -0.032772 Ang= -7.78 deg.
AccDes= 0.00D+00
guess.
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
0
0
NFock= 16 Conv=0.34D-08 -V/T= 2.1556
NMatT=0.
-------------------------------------------------------------------
Number Number X Y Z
-------------------------------------------------------------------
1 7 0.021493414 0.006111837 0.012881313
2 1 0.005572068 -0.008712614 -0.000472578
3 1 0.000976436 -0.000853037 -0.000279370
4 1 -0.004969385 0.003096259 -0.001178272
5 7 0.045536292 0.005766450 -0.005363082
6 1 -0.000487246 0.000299902 -0.000086907
7 1 0.004579297 0.004931821 -0.000661055
8 1 0.001891608 0.000829358 -0.001653727
9 8 -0.025924698 -0.030671619 -0.012909042
10 6 0.030152226 0.037307757 -0.026760715
11 8 -0.013455223 -0.001286501 0.008357618
12 1 0.019582806 -0.025342959 -0.001164838
13 1 -0.016693628 0.010345536 -0.002456970
14 6 0.033108998 0.031120941 0.018462398
15 8 -0.008972241 0.002959947 0.034819131
16 1 0.000566575 -0.004295166 -0.000499297
17 78 -0.088170224 -0.022569431 -0.014541162
18 1 0.014560747 -0.002155489 -0.034472852
19 8 -0.019347822 -0.006882992 0.027979406
-------------------------------------------------------------------
Berny optimization.
DE= -5.50D-02 DEPred=-6.19D-02 R= 8.89D-01
TightC=F SS= 1.41D+00 RLast= 5.14D-01 DXNew= 5.0454D-01 1.5422D+00
ITU= 1 0 0
Linear search step of 0.820 exceeds DXMaxT= 0.505 but not scaled.
R1 1.93772 -0.00109 -0.01450 0.00000 -0.01450 1.92322
R2 1.92857 -0.00029 -0.00112 0.00000 -0.00112 1.92745
R3 1.93085 0.00020 0.00227 0.00000 0.00227 1.93312
R4 4.14208 -0.01555 -0.05604 0.00000 -0.05604 4.08604
R5 1.93549 0.00015 0.00959 0.00000 0.00959 1.94508
R6 1.94660 -0.00057 -0.00074 0.00000 -0.00074 1.94586
R7 1.93475 -0.00071 0.00833 0.00000 0.00833 1.94309
R8 3.68976 0.05096 0.35506 0.00000 0.35509 4.04485
R9 2.76714 -0.07278 -0.17350 0.00000 -0.17350 2.59364
R10 3.82082 -0.01428 0.08193 0.00000 0.08193 3.90275
R11 2.29600 -0.00480 -0.04738 0.00000 -0.04738 2.24862
R12 3.28037 -0.05609 -0.24713 0.00000 -0.24713 3.03324
R13 2.00519 0.02517 0.17645 0.00000 0.17645 2.18165
R14 2.06142 0.00492 0.02163 0.00000 0.02163 2.08305
R15 2.76601 -0.01989 -0.06362 0.00000 -0.06362 2.70238
R16 1.82220 0.00199 0.01205 0.00000 0.01205 1.83425
R17 3.74093 0.00788 -0.01641 0.00000 -0.01644 3.72449
R18 1.91952 -0.03706 -0.17608 0.00000 -0.17608 1.74345
A1 1.90183 0.00644 0.02746 0.00000 0.02612 1.92795
A2 1.89234 0.00202 0.01063 0.00000 0.01290 1.90524
A3 1.84361 -0.01528 -0.08122 0.00000 -0.08085 1.76276
A4 1.88367 -0.00272 -0.01551 0.00000 -0.01630 1.86737
A5 2.02659 -0.00087 -0.00054 0.00000 -0.00156 2.02503
A6 1.91212 0.01057 0.05989 0.00000 0.06023 1.97235
A7 1.85711 -0.00293 -0.04700 0.00000 -0.04694 1.81016
A8 1.88314 -0.00204 -0.01866 0.00000 -0.01831 1.86483
A9 2.09811 -0.00324 -0.02420 0.00000 -0.02418 2.07392
A10 1.86323 -0.00351 -0.03920 0.00000 -0.04188 1.82134
A11 1.80088 0.00959 0.09836 0.00000 0.09729 1.89817
A12 1.94479 0.00215 0.02919 0.00000 0.02789 1.97268
A13 2.21825 -0.03217 0.42099 0.00000 0.42099 2.63925
A14 1.98616 0.02287 0.00541 0.00000 0.00531 1.99147
A15 2.32118 -0.03780 0.01284 0.00000 0.01277 2.33395
A16 1.91326 0.01631 -0.02544 0.00000 -0.02550 1.88776
A17 1.78620 -0.01114 -0.08708 0.00000 -0.08391 1.70229
A18 1.76148 0.01860 0.08777 0.00000 0.08476 1.84624
A19 2.09967 -0.01807 -0.06918 0.00000 -0.07054 2.02913
A20 1.90549 0.00051 0.00192 0.00000 0.00666 1.91215
A21 1.74198 0.02625 0.14852 0.00000 0.14927 1.89125
A22 2.13589 -0.01558 -0.08620 0.00000 -0.08602 2.04988
A23 1.87205 -0.00703 -0.06842 0.00000 -0.06842 1.80363
A24 1.80444 0.00182 0.01667 0.00000 0.02937 1.83381
A25 2.77031 0.02803 0.19028 0.00000 0.18115 2.95147
A26 1.33922 0.01249 0.01401 0.00000 -0.00235 1.33687
A27 1.60854 -0.02417 -0.18069 0.00000 -0.17337 1.43517
A28 1.55350 0.00660 0.17500 0.00000 0.15276 1.70626
A29 1.89679 -0.00659 -0.02772 0.00000 -0.02728 1.86951
A30 3.14366 0.01431 0.03068 0.00000 0.02702 3.17068
A31 3.22909 -0.00867 0.10362 0.00000 0.10312 3.33221
D1 3.04635 -0.00655 -0.00534 0.00000 -0.00422 3.04214
D2 0.67436 0.00075 0.07837 0.00000 0.07865 0.75301
D3 -0.18274 0.00212 -0.10897 0.00000 -0.10733 -0.29007
D4 0.93684 -0.00294 0.02105 0.00000 0.02098 0.95782
D5 -1.43515 0.00436 0.10475 0.00000 0.10384 -1.33131
D6 -2.29225 0.00573 -0.08258 0.00000 -0.08214 -2.37438
D7 -1.20191 -0.00720 -0.00554 0.00000 -0.00626 -1.20817
D8 2.70929 0.00009 0.07817 0.00000 0.07660 2.78588
D9 1.85219 0.00146 -0.10916 0.00000 -0.10938 1.74281
D10 -1.01561 -0.00515 -0.04047 0.00000 -0.04770 -1.06331
D11 1.87058 0.01192 0.06145 0.00000 0.06360 1.93418
D12 -3.07802 -0.00702 -0.04349 0.00000 -0.04845 -3.12646
D13 -0.19183 0.01005 0.05844 0.00000 0.06286 -0.12897
D14 1.21192 -0.00902 -0.06076 0.00000 -0.06920 1.14272
D15 -2.18508 0.00805 0.04117 0.00000 0.04210 -2.14298
D16 -2.43265 -0.00513 0.01208 0.00000 0.01711 -2.41554
D17 1.76449 -0.00092 -0.01282 0.00000 -0.01004 1.75444
D18 -0.21295 -0.00140 -0.00437 0.00000 0.00089 -0.21206
D19 -2.76433 0.00369 0.22959 0.00000 0.22948 -2.53486
D20 0.79757 -0.00767 0.25918 0.00000 0.25929 1.05686
D21 -0.42629 -0.00262 0.15411 0.00000 0.14374 -0.28255
D22 -2.82363 0.00307 0.21761 0.00000 0.22331 -2.60032
D23 0.40067 -0.00084 0.32468 0.00000 0.32935 0.73002
D24 2.10320 0.01003 0.00085 0.00000 0.00313 2.10633
D25 -2.21431 0.01313 0.00728 0.00000 0.00703 -2.20729
D26 0.19626 -0.00683 -0.09181 0.00000 -0.09370 0.10257
D27 -0.63084 -0.00279 0.02459 0.00000 0.02678 -0.60406
D28 1.33483 0.00032 0.03102 0.00000 0.03067 1.36551
D29 -2.53778 -0.01965 -0.06806 0.00000 -0.07005 -2.60783
D30 2.58481 0.00241 -0.00170 0.00000 -0.00811 2.57671
D31 0.65402 0.00529 0.02717 0.00000 0.02848 0.68250
D32 -1.44539 -0.00841 -0.05436 0.00000 -0.04925 -1.49464
D33 -1.44872 0.01003 0.02761 0.00000 0.03730 -1.41142
D34 1.97074 -0.01088 -0.05259 0.00000 -0.07503 1.89571
RMS Force 0.016734 0.000300 NO
Input orientation:
---------------------------------------------------------------------
---------------------------------------------------------------------
1 7 0 -1.241037 2.763061 -1.286191
2 1 0 -2.196007 2.439499 -1.147972
3 1 0 -1.209597 3.483937 -2.007072
4 1 0 -0.902856 3.190830 -0.420682
5 7 0 1.759342 1.466365 -2.275982
6 1 0 1.906757 2.092217 -3.079736
7 1 0 2.286694 0.618310 -2.526976
8 1 0 2.281971 1.867205 -1.486389
9 8 0 0.401242 -0.938310 -2.432270
10 6 0 0.161233 -2.152000 -3.026488
11 8 0 0.810199 -3.046167 -2.584657
12 1 0 0.542169 -3.211832 -4.794770
13 1 0 -1.228781 -3.265596 -4.284127
14 6 0 -0.377104 -2.591844 -4.473257
15 8 0 -0.566581 -1.540803 -5.424269
16 1 0 -0.366233 -1.967635 -6.272691
17 78 0 -0.240247 0.905328 -1.757929
18 1 0 -1.836717 0.370971 -0.034072
19 8 0 -1.938623 0.316821 -0.949419
---------------------------------------------------------------------
1 2 3 4 5
1 N 0.000000
2 H 1.017725 0.000000
3 H 1.019962 1.673890 0.000000
4 H 1.022965 1.663036 1.642143 0.000000
5 N 3.415169 4.226604 3.599655 3.674672 0.000000
6 H 3.684487 4.548075 3.577592 4.021374 1.029292
7 H 4.310962 5.031201 4.550404 4.607338 1.029706
8 H 3.640634 4.527066 3.882780 3.609824 1.028237
9 O 4.208411 4.450249 4.725661 4.774615 2.766102
10 C 5.399335 5.492473 5.889158 6.038903 4.026137
11 O 6.296086 6.418244 6.859697 6.820372 4.621590
12 H 7.154669 7.261837 7.461453 7.887637 5.450810
13 H 6.732939 6.581724 7.123310 7.531126 5.945837
14 C 6.291167 6.299233 6.609859 7.080897 5.085419
15 O 6.008480 6.065027 6.110542 6.894731 4.936060
16 H 6.928921 7.002403 6.973264 7.819446 5.681911
17 Pt 2.162241 2.559438 2.766033 2.729615 2.140443
18 H 2.764910 2.376693 3.738525 2.995525 4.376950
19 O 2.565955 2.147423 3.417709 3.100371 4.093430
6 7 8 9 10
6 H 0.000000
7 H 1.619350 0.000000
8 H 1.652323 1.625602 0.000000
9 O 3.445269 2.446827 3.507527 0.000000
10 C 4.589452 3.527282 4.798276 1.372496 0.000000
11 O 5.277360 3.951171 5.245334 2.152563 1.189918
12 H 5.739022 4.780821 6.306260 3.281793 2.096467
13 H 6.323631 5.525475 6.818971 3.391550 2.180342
14 C 5.394289 4.603143 5.989590 2.739640 1.605120
15 O 4.981272 4.604048 5.935964 3.201833 2.579269
16 H 5.643035 5.268351 6.680395 4.049365 3.293940
17 Pt 2.786665 2.656923 2.713028 2.065247 3.334319
18 H 5.123705 4.824756 4.616441 3.531860 4.394513
19 O 4.741016 4.520275 4.528293 3.041246 3.849506
11 12 13 14 15
11 O 0.000000
12 H 2.232461 0.000000
13 H 2.663416 1.843885 0.000000
14 C 2.276600 1.154478 1.102300 0.000000
15 O 3.496432 2.101888 2.171024 1.430040 0.000000
16 H 4.018559 2.134823 2.526476 1.904657 0.970641
17 Pt 4.171478 5.175479 4.975488 4.429667 4.419514
18 H 5.018812 6.415592 5.626471 5.533092 5.858529
19 O 4.641090 5.778620 4.945490 4.828676 5.035629
16 17 18 19
16 H 0.000000
17 Pt 5.352837 0.000000
18 H 6.822886 2.409552 0.000000
19 O 6.002365 1.970917 0.922593 0.000000
Deg. of freedom 51
---------------------------------------------------------------------
---------------------------------------------------------------------
1 7 0 -2.724082 0.586764 0.748127
2 1 0 -2.637661 1.599466 0.695872
3 1 0 -2.931511 0.295394 1.703323
4 1 0 -3.510218 0.286394 0.166556
5 7 0 -0.767154 -2.158498 0.202827
6 1 0 -0.837390 -2.552240 1.151234
7 1 0 0.135322 -2.513938 -0.142852
8 1 0 -1.468835 -2.641471 -0.373064
9 8 0 1.167254 -0.335417 -0.562527
10 6 0 2.472881 0.082852 -0.626817
11 8 0 3.052956 -0.282807 -1.599294
12 1 0 4.355718 -0.296402 0.213578
13 1 0 3.923158 1.495751 0.182073
14 6 0 3.560660 0.497759 0.478171
15 8 0 3.177392 0.313985 1.843582
16 1 0 4.014702 0.096907 2.283962
17 78 0 -0.806907 -0.031941 -0.037322
18 1 0 -1.475141 1.868324 -1.359592
19 8 0 -0.946605 1.850696 -0.603605
---------------------------------------------------------------------
B after Tr= 0.000000 0.000000 0.000000
Rot= 0.939541 -0.331743 -0.046126 -0.071290 Ang= -40.05 deg.
AccDes= 0.00D+00
guess.
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
0
0
NFock= 16 Conv=0.80D-08 -V/T= 2.1549
NMatT=0.
-------------------------------------------------------------------
Number Number X Y Z
-------------------------------------------------------------------
1 7 0.028794468 -0.003611134 0.001524739
2 1 -0.005436684 -0.006996575 0.000666655
3 1 -0.000499629 -0.002052399 -0.002144184
4 1 -0.002954773 -0.000402313 0.000012882
5 7 0.005944177 0.000185854 -0.010403231
6 1 -0.003325908 -0.000354930 0.004700533
7 1 -0.008138283 -0.003714216 0.001409134
8 1 -0.006412736 0.000200465 -0.002877951
9 8 -0.013948066 -0.000233052 -0.012357306
10 6 0.011568096 0.057845679 -0.019536833
11 8 0.019816348 -0.059122655 0.033482747
12 1 -0.029075443 0.012568417 0.007067373
13 1 -0.003751963 0.004749419 -0.007111498
14 6 0.035717468 0.006501502 0.015546597
15 8 -0.007864342 -0.007245735 0.001565560
16 1 -0.002931234 0.006444228 -0.000203656
17 78 -0.007858705 0.002244096 -0.002183911
18 1 0.010585624 -0.000570792 0.053334956
19 8 -0.020228415 -0.006435858 -0.062492608
-------------------------------------------------------------------
Berny optimization.
ITU= 0 1 0 0
Eigenvalues --- 0.00230 0.00230 0.00230 0.00238 0.00257
Eigenvalues --- 0.00284 0.00372 0.00447 0.00634 0.00719
Eigenvalues --- 0.04269 0.04818 0.05146 0.05603 0.06229
Eigenvalues --- 0.07153 0.07941 0.11669 0.11926 0.12191
Eigenvalues --- 0.14121 0.14219 0.15540 0.15965 0.15983
Eigenvalues --- 0.15987 0.16000 0.16000 0.16000 0.16218
Eigenvalues --- 0.17730 0.19909 0.21364 0.22402 0.24391
Eigenvalues --- 0.24878 0.26835 0.32129 0.34520 0.35594
Eigenvalues --- 0.38932 0.42720 0.42740 0.44105 0.44175
Eigenvalues --- 0.44175 0.44175 0.44787 0.55442 0.67451
Quartic linear search produced a step of -0.28501.
R1 1.92322 0.00742 0.00413 0.01096 0.01509 1.93831
R2 1.92745 0.00005 0.00032 -0.00006 0.00026 1.92771
R3 1.93312 -0.00114 -0.00065 -0.00164 -0.00229 1.93084
R4 4.08604 -0.02042 0.01597 -0.10450 -0.08853 3.99751
R5 1.94508 -0.00437 -0.00273 -0.00685 -0.00958 1.93550
R6 1.94586 -0.00145 0.00021 -0.00225 -0.00204 1.94382
R7 1.94309 -0.00539 -0.00237 -0.00863 -0.01100 1.93208
R8 4.04485 -0.01041 -0.10120 -0.01449 -0.11569 3.92916
R9 2.59364 -0.03668 0.04945 -0.09560 -0.04616 2.54748
R10 3.90275 -0.02226 -0.02335 -0.06139 -0.08474 3.81801
R11 2.24862 0.06767 0.01350 0.05042 0.06392 2.31254
R12 3.03324 -0.01886 0.07044 -0.12588 -0.05545 2.97779
R13 2.18165 -0.03187 -0.05029 -0.04393 -0.09422 2.08742
R14 2.08305 -0.00123 -0.00616 0.00001 -0.00616 2.07689
R15 2.70238 -0.00006 0.01813 -0.00697 0.01116 2.71355
R16 1.83425 -0.00326 -0.00343 -0.00380 -0.00724 1.82701
R17 3.72449 0.00668 0.00469 0.01340 0.01809 3.74258
R18 1.74345 0.05405 0.05018 0.07499 0.12517 1.86862
A1 1.92795 0.00323 -0.00745 0.00795 0.00057 1.92852
A2 1.90524 0.00097 -0.00368 0.00189 -0.00215 1.90309
A3 1.76276 -0.00709 0.02304 -0.04418 -0.02128 1.74148
A4 1.86737 0.00108 0.00464 0.01036 0.01509 1.88247
A5 2.02503 -0.00236 0.00044 -0.00676 -0.00624 2.01878
A6 1.97235 0.00413 -0.01717 0.02876 0.01151 1.98387
A7 1.81016 0.00744 0.01338 0.02353 0.03619 1.84635
A8 1.86483 0.00090 0.00522 -0.00070 0.00471 1.86954
A9 2.07392 -0.00033 0.00689 -0.00533 0.00136 2.07529
A10 1.82134 0.00631 0.01194 0.02001 0.03244 1.85379
A11 1.89817 -0.00962 -0.02773 -0.02248 -0.05044 1.84773
A12 1.97268 -0.00293 -0.00795 -0.00885 -0.01645 1.95623
A13 2.63925 -0.03522 -0.11999 -0.05812 -0.17810 2.46114
A14 1.99147 0.03017 -0.00151 0.09501 0.09008 2.08155
A15 2.33395 -0.05438 -0.00364 -0.11508 -0.12218 2.21177
A16 1.88776 0.02577 0.00727 0.07862 0.08230 1.97006
A17 1.70229 0.00778 0.02392 0.03064 0.05346 1.75576
A18 1.84624 0.00739 -0.02416 0.02609 0.00140 1.84764
A19 2.02913 -0.00670 0.02010 -0.03093 -0.01143 2.01770
A20 1.91215 -0.00162 -0.00190 -0.00022 -0.00306 1.90909
A21 1.89125 0.00575 -0.04254 0.06948 0.02667 1.91792
A22 2.04988 -0.00952 0.02452 -0.07533 -0.05139 1.99848
A23 1.80363 0.01133 0.01950 0.03098 0.05048 1.85411
A24 1.83381 -0.00162 -0.00837 -0.01085 -0.02058 1.81324
A25 2.95147 0.01533 -0.05163 0.09165 0.04044 2.99190
A26 1.33687 0.00942 0.00067 0.04537 0.04969 1.38656
A27 1.43517 -0.00961 0.04941 -0.06818 -0.01811 1.41706
A28 1.70626 -0.00225 -0.04354 0.00329 -0.03486 1.67140
A29 1.86951 -0.00568 0.00777 -0.02352 -0.01578 1.85373
A30 3.17068 0.00779 -0.00770 0.03452 0.02911 3.19979
A31 3.33221 -0.01252 -0.02939 -0.12325 -0.15249 3.17971
D1 3.04214 -0.00631 0.00120 -0.08629 -0.08539 2.95675
D2 0.75301 -0.00054 -0.02241 0.03382 0.01178 0.76479
D3 -0.29007 0.00621 0.03059 0.03696 0.06711 -0.22296
D4 0.95782 -0.00432 -0.00598 -0.06300 -0.06915 0.88867
D5 -1.33131 0.00146 -0.02960 0.05712 0.02802 -1.30329
D6 -2.37438 0.00820 0.02341 0.06026 0.08334 -2.29104
D7 -1.20817 -0.00745 0.00178 -0.09699 -0.09526 -1.30343
D8 2.78588 -0.00168 -0.02183 0.02312 0.00192 2.78780
D9 1.74281 0.00507 0.03117 0.02626 0.05724 1.80005
D10 -1.06331 -0.00270 0.01360 0.00031 0.01340 -1.04991
D11 1.93418 0.00793 -0.01813 0.05283 0.03447 1.96865
D12 -3.12646 -0.00460 0.01381 -0.00920 0.00505 -3.12142
D13 -0.12897 0.00603 -0.01792 0.04332 0.02612 -0.10286
D14 1.14272 -0.00460 0.01972 -0.01451 0.00532 1.14804
D15 -2.14298 0.00604 -0.01200 0.03800 0.02639 -2.11659
D16 -2.41554 -0.00520 -0.00488 -0.05049 -0.05397 -2.46951
D17 1.75444 -0.00003 0.00286 -0.00915 -0.00841 1.74603
D18 -0.21206 -0.00229 -0.00025 -0.03670 -0.03717 -0.24923
D19 -2.53486 0.00441 -0.06540 0.17751 0.11316 -2.42169
D20 1.05686 -0.01158 -0.07390 -0.03351 -0.10846 0.94840
D21 -0.28255 -0.00255 -0.04097 0.06414 0.02558 -0.25697
D22 -2.60032 0.00479 -0.06364 0.19073 0.12713 -2.47319
D23 0.73002 -0.00575 -0.09387 0.07924 -0.01708 0.71294
D24 2.10633 0.00936 -0.00089 0.09322 0.09167 2.19800
D25 -2.20729 0.01239 -0.00200 0.11094 0.10896 -2.09833
D26 0.10257 0.00040 0.02670 0.00454 0.03142 0.13399
D27 -0.60406 -0.00819 -0.00763 -0.11539 -0.12338 -0.72744
D28 1.36551 -0.00516 -0.00874 -0.09767 -0.10608 1.25942
D29 -2.60783 -0.01714 0.01996 -0.20408 -0.18362 -2.79145
D30 2.57671 0.00567 0.00231 0.04858 0.05170 2.62840
D31 0.68250 -0.00407 -0.00812 -0.01700 -0.02580 0.65670
D32 -1.49464 0.00046 0.01404 -0.01906 -0.00514 -1.49978
D33 -1.41142 0.00646 -0.01063 0.01586 0.00186 -1.40956
D34 1.89571 -0.00755 0.02138 -0.06392 -0.03822 1.85749
RMS Force 0.015525 0.000300 NO
Input orientation:
---------------------------------------------------------------------
---------------------------------------------------------------------
1 7 0 -1.211744 2.593693 -1.444773
2 1 0 -2.161094 2.220739 -1.336499
3 1 0 -1.179372 3.272851 -2.205230
4 1 0 -0.942121 3.073894 -0.584137
5 7 0 1.732443 1.425893 -2.381748
6 1 0 1.815681 2.000574 -3.225458
7 1 0 2.269079 0.569327 -2.572499
8 1 0 2.230693 1.914470 -1.634504
9 8 0 0.628150 -1.000914 -2.283117
10 6 0 0.285413 -2.167095 -2.866081
11 8 0 0.691318 -3.217427 -2.386921
12 1 0 0.346661 -3.065640 -4.745537
13 1 0 -1.325451 -2.858265 -4.117104
14 6 0 -0.364337 -2.353840 -4.289467
15 8 0 -0.450348 -1.166845 -5.092954
16 1 0 -0.402222 -1.459333 -6.013205
17 78 0 -0.154079 0.792485 -1.779262
18 1 0 -1.872037 0.144489 -0.159910
19 8 0 -1.890806 0.081299 -1.146541
---------------------------------------------------------------------
1 2 3 4 5
1 N 0.000000
2 H 1.025711 0.000000
3 H 1.020098 1.680896 0.000000
4 H 1.021756 1.667278 1.650398 0.000000
5 N 3.303016 4.109009 3.452691 3.619476 0.000000
6 H 3.562012 4.408103 3.410263 3.966618 1.024224
7 H 4.181620 4.886848 4.397242 4.531914 1.028625
8 H 3.513931 4.412527 3.714763 3.537553 1.022415
9 O 4.124224 4.365204 4.640934 4.685759 2.668067
10 C 5.189094 5.251486 5.672331 5.846544 3.903593
11 O 6.186954 6.230032 6.756938 6.745286 4.758612
12 H 6.734368 6.771719 6.997028 7.528086 5.261345
13 H 6.072736 5.850328 6.423954 6.915151 5.542218
14 C 5.769615 5.733683 6.055409 6.597242 4.724644
15 O 5.294393 5.339788 5.346151 6.209279 4.340220
16 H 6.160594 6.205493 6.123578 7.093407 5.105762
17 Pt 2.115393 2.502810 2.717516 2.693355 2.079221
18 H 2.843494 2.403899 3.801285 3.102600 4.423893
19 O 2.619578 2.164796 3.436999 3.189346 4.057290
6 7 8 9 10
6 H 0.000000
7 H 1.637191 0.000000
8 H 1.646446 1.640340 0.000000
9 O 3.362613 2.289552 3.389440 0.000000
10 C 4.454250 3.392511 4.686157 1.348071 0.000000
11 O 5.403229 4.106492 5.410377 2.219842 1.223744
12 H 5.489552 4.650889 6.166814 3.225809 2.084104
13 H 5.854064 5.201426 6.448911 3.260340 2.153523
14 C 4.984527 4.292757 5.656984 2.615508 1.575778
15 O 4.319141 4.094175 5.351949 3.014279 2.549669
16 H 4.966043 4.805181 6.122729 3.896841 3.298205
17 Pt 2.725970 2.559437 2.639496 2.020403 3.183307
18 H 5.142169 4.811436 4.705279 3.474318 4.161896
19 O 4.662999 4.424496 4.537111 2.967849 3.570438
11 12 13 14 15
11 O 0.000000
12 H 2.388493 0.000000
13 H 2.681398 1.798303 0.000000
14 C 2.340913 1.104616 1.099042 0.000000
15 O 3.582026 2.088383 2.139857 1.435948 0.000000
16 H 4.175723 2.178997 2.530723 1.942382 0.966812
17 Pt 4.142867 4.892306 4.490612 4.030471 3.860998
18 H 4.778373 6.021256 4.997467 5.056486 5.298653
19 O 4.368925 5.278471 4.217216 4.258873 4.382575
16 17 18 19
16 H 0.000000
17 Pt 4.801930 0.000000
18 H 6.244490 2.448179 0.000000
19 O 5.317316 1.980491 0.988831 0.000000
Deg. of freedom 51
---------------------------------------------------------------------
---------------------------------------------------------------------
1 7 0 -2.588921 0.485444 0.808612
2 1 0 -2.430396 1.483997 0.981364
3 1 0 -2.802758 0.001600 1.680833
4 1 0 -3.391853 0.378278 0.185876
5 7 0 -0.775952 -2.098730 -0.163551
6 1 0 -0.852850 -2.623381 0.712727
7 1 0 0.121387 -2.380035 -0.580346
8 1 0 -1.504061 -2.450006 -0.789487
9 8 0 1.146783 -0.338592 -0.732393
10 6 0 2.399699 0.133607 -0.575791
11 8 0 3.123260 0.246697 -1.556210
12 1 0 4.099604 -0.259857 0.563944
13 1 0 3.417650 1.378132 0.856897
14 6 0 3.177911 0.308086 0.783260
15 8 0 2.531549 -0.238641 1.943109
16 1 0 3.238370 -0.492480 2.551956
17 78 0 -0.742729 -0.021029 -0.091358
18 1 0 -1.172103 2.241688 -0.921616
19 8 0 -0.639299 1.956183 -0.139061
---------------------------------------------------------------------
B after Tr= 0.000000 0.000000 0.000000
Rot= 0.992772 -0.116262 0.028465 0.008805 Ang= -13.79 deg.
AccDes= 0.00D+00
guess.
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
0
0
NFock= 15 Conv=0.46D-08 -V/T= 2.1551
NMatT=0.
-------------------------------------------------------------------
Number Number X Y Z
-------------------------------------------------------------------
1 7 0.017475680 -0.005085259 0.004736825
2 1 -0.001746464 -0.003413964 -0.000222946
3 1 -0.001013536 -0.001759506 -0.000885274
4 1 -0.002403159 0.000821505 0.000119414
5 7 0.008671162 0.001580525 -0.003811768
6 1 -0.002850668 -0.000333906 0.001180807
7 1 -0.004238850 -0.002052299 0.000549853
8 1 -0.000335164 0.000449509 -0.000673309
9 8 -0.002426504 -0.011469040 -0.006018513
10 6 0.013203437 0.015358046 -0.001124697
11 8 -0.005028473 -0.004063268 0.003734414
12 1 -0.005824735 0.000591294 -0.000092956
13 1 -0.003557159 0.002947749 -0.004069549
14 6 0.016788053 0.007737819 0.016440645
15 8 -0.003285033 -0.001841451 0.005797915
16 1 -0.001323843 0.001184646 -0.000195732
17 78 -0.018321182 0.000950651 -0.011817135
18 1 0.001966511 -0.005132070 -0.015191265
19 8 -0.005750072 0.003529021 0.011543273
-------------------------------------------------------------------
Berny optimization.
DE= -4.17D-02 DEPred=-3.77D-02 R= 1.11D+00
Trust test= 1.11D+00 RLast= 5.85D-01 DXMaxT set to 8.49D-01
ITU= 1 0 1 0 0
Eigenvalues --- 0.00230 0.00230 0.00230 0.00246 0.00257
Eigenvalues --- 0.00286 0.00346 0.00420 0.00497 0.00634
Eigenvalues --- 0.04401 0.04755 0.05413 0.05875 0.06343
Eigenvalues --- 0.07104 0.07661 0.10192 0.11648 0.12183
Eigenvalues --- 0.12682 0.14053 0.14733 0.15858 0.15982
Eigenvalues --- 0.15997 0.16000 0.16000 0.16001 0.16139
Eigenvalues --- 0.17576 0.19935 0.21127 0.21880 0.23259
Eigenvalues --- 0.24777 0.25090 0.31268 0.34454 0.35593
Eigenvalues --- 0.38047 0.42687 0.42735 0.44047 0.44174
Eigenvalues --- 0.44175 0.44181 0.45149 0.55432 0.66857
R1 1.93831 0.00283 0.01007 0.00557 0.01564 1.95395
R2 1.92771 -0.00056 0.00017 -0.00189 -0.00172 1.92599
R3 1.93084 -0.00013 -0.00153 0.00021 -0.00132 1.92952
R4 3.99751 -0.01362 -0.05908 -0.09292 -0.15200 3.84551
R5 1.93550 -0.00139 -0.00639 -0.00215 -0.00854 1.92696
R6 1.94382 -0.00060 -0.00136 -0.00089 -0.00225 1.94157
R7 1.93208 -0.00044 -0.00734 0.00222 -0.00512 1.92697
R8 3.92916 0.00183 -0.07721 -0.01320 -0.09042 3.83874
R9 2.54748 -0.03060 -0.03080 -0.06873 -0.09953 2.44795
R10 3.81801 -0.00962 -0.05655 -0.01670 -0.07325 3.74476
R11 2.31254 0.00328 0.04266 -0.01556 0.02710 2.33964
R12 2.97779 -0.01851 -0.03700 -0.08236 -0.11936 2.85843
R13 2.08742 -0.00410 -0.06288 -0.00500 -0.06788 2.01955
R14 2.07689 0.00113 -0.00411 0.00367 -0.00044 2.07645
R15 2.71355 -0.00338 0.00745 -0.00437 0.00308 2.71662
R16 1.82701 -0.00024 -0.00483 0.00031 -0.00452 1.82249
R17 3.74258 0.00272 0.01207 -0.00450 0.00758 3.75017
R18 1.86862 -0.01544 0.08353 -0.09109 -0.00756 1.86105
A1 1.92852 0.00128 0.00038 -0.01034 -0.01068 1.91784
A2 1.90309 0.00021 -0.00144 -0.00396 -0.00499 1.89809
A3 1.74148 -0.00423 -0.01420 -0.01656 -0.03091 1.71056
A4 1.88247 -0.00009 0.01007 0.00898 0.01866 1.90113
A5 2.01878 -0.00148 -0.00417 -0.00647 -0.01113 2.00765
A6 1.98387 0.00416 0.00768 0.02521 0.03276 2.01663
A7 1.84635 0.00412 0.02415 0.01583 0.03733 1.88367
A8 1.86954 0.00060 0.00314 0.01282 0.01626 1.88580
A9 2.07529 -0.00292 0.00091 -0.02402 -0.02386 2.05142
A10 1.85379 0.00236 0.02165 0.01716 0.03948 1.89327
A11 1.84773 -0.00539 -0.03366 -0.04566 -0.08043 1.76730
A12 1.95623 0.00188 -0.01098 0.02660 0.01605 1.97228
A13 2.46114 -0.02877 -0.11885 -0.07116 -0.19001 2.27113
A14 2.08155 0.01572 0.06011 0.03846 0.09247 2.17402
A15 2.21177 -0.02926 -0.08154 -0.07379 -0.16147 2.05030
A16 1.97006 0.01434 0.05492 0.03902 0.08775 2.05781
A17 1.75576 0.00645 0.03568 0.06711 0.10186 1.85761
A18 1.84764 0.00596 0.00093 0.02069 0.01848 1.86612
A19 2.01770 -0.00855 -0.00763 -0.03167 -0.04054 1.97716
A20 1.90909 -0.00144 -0.00204 -0.01379 -0.01799 1.89111
A21 1.91792 0.00357 0.01780 -0.00477 0.01305 1.93097
A22 1.99848 -0.00455 -0.03430 -0.02613 -0.06177 1.93671
A23 1.85411 0.00238 0.03369 0.00776 0.04145 1.89556
A24 1.81324 -0.00038 -0.01373 -0.01471 -0.02569 1.78755
A25 2.99190 0.01098 0.02698 0.06330 0.08834 3.08025
A26 1.38656 0.00319 0.03316 0.00347 0.03603 1.42259
A27 1.41706 -0.00642 -0.01209 -0.02206 -0.02973 1.38733
A28 1.67140 0.00265 -0.02326 0.03511 0.01294 1.68434
A29 1.85373 -0.00102 -0.01053 0.00853 -0.00202 1.85171
A30 3.19979 0.00281 0.01943 -0.01123 0.01034 3.21013
A31 3.17971 -0.00481 -0.10176 0.03443 -0.06705 3.11267
D1 2.95675 -0.00252 -0.05698 0.01428 -0.04234 2.91441
D2 0.76479 -0.00091 0.00786 0.00237 0.01077 0.77556
D3 -0.22296 0.00229 0.04478 -0.02014 0.02470 -0.19826
D4 0.88867 -0.00067 -0.04615 0.04025 -0.00597 0.88270
D5 -1.30329 0.00094 0.01870 0.02834 0.04714 -1.25615
D6 -2.29104 0.00414 0.05562 0.00582 0.06107 -2.22997
D7 -1.30343 -0.00301 -0.06357 0.01042 -0.05332 -1.35674
D8 2.78780 -0.00139 0.00128 -0.00150 -0.00021 2.78759
D9 1.80005 0.00180 0.03820 -0.02401 0.01373 1.81378
D10 -1.04991 -0.00354 0.00894 0.00002 0.00694 -1.04297
D11 1.96865 0.00519 0.02300 0.05255 0.07738 2.04603
D12 -3.12142 -0.00285 0.00337 0.03028 0.03220 -3.08921
D13 -0.10286 0.00589 0.01743 0.08281 0.10265 -0.00021
D14 1.14804 -0.00347 0.00355 0.02300 0.02448 1.17252
D15 -2.11659 0.00527 0.01761 0.07553 0.09492 -2.02166
D16 -2.46951 -0.00322 -0.03601 -0.07390 -0.10738 -2.57688
D17 1.74603 -0.00043 -0.00561 -0.05532 -0.06465 1.68138
D18 -0.24923 -0.00153 -0.02480 -0.05756 -0.08170 -0.33094
D19 -2.42169 -0.00051 0.07552 -0.00640 0.07071 -2.35099
D20 0.94840 -0.00736 -0.07238 -0.03345 -0.10741 0.84098
D21 -0.25697 -0.00118 0.01707 0.15030 0.16769 -0.08928
D22 -2.47319 0.00180 0.08484 0.14835 0.23461 -2.23858
D23 0.71294 -0.00300 -0.01140 0.17808 0.16493 0.87787
D24 2.19800 0.00361 0.06117 -0.00312 0.05661 2.25461
D25 -2.09833 0.00654 0.07271 0.01507 0.08820 -2.01012
D26 0.13399 -0.00083 0.02097 -0.02574 -0.00518 0.12881
D27 -0.72744 -0.00347 -0.08233 -0.02978 -0.11260 -0.84004
D28 1.25942 -0.00054 -0.07079 -0.01159 -0.08101 1.17841
D29 -2.79145 -0.00791 -0.12254 -0.05241 -0.17439 -2.96584
D30 2.62840 0.00353 0.03450 0.06359 0.09645 2.72485
D31 0.65670 -0.00190 -0.01721 0.00120 -0.01607 0.64064
D32 -1.49978 0.00055 -0.00343 0.04244 0.04070 -1.45909
D33 -1.40956 0.00306 0.00124 -0.09001 -0.08999 -1.49955
D34 1.85749 -0.00635 -0.02551 -0.14063 -0.16439 1.69310
RMS Force 0.007719 0.000300 NO
Input orientation:
---------------------------------------------------------------------
---------------------------------------------------------------------
1 7 0 -1.191244 2.381354 -1.644043
2 1 0 -2.128810 1.979871 -1.474012
3 1 0 -1.209696 2.962800 -2.480896
4 1 0 -0.932142 2.960491 -0.844026
5 7 0 1.608628 1.251060 -2.607719
6 1 0 1.587792 1.735244 -3.504897
7 1 0 2.090914 0.354084 -2.743565
8 1 0 2.153669 1.815663 -1.956600
9 8 0 0.744795 -1.107963 -2.084863
10 6 0 0.339301 -2.181950 -2.685022
11 8 0 0.453321 -3.327195 -2.228655
12 1 0 0.247871 -2.727284 -4.694751
13 1 0 -1.312823 -2.324943 -3.993802
14 6 0 -0.257806 -2.026452 -4.066070
15 8 0 -0.135063 -0.693970 -4.591475
16 1 0 -0.172944 -0.738062 -5.554141
17 78 0 -0.164595 0.634426 -1.831881
18 1 0 -1.806546 -0.045590 -0.148623
19 8 0 -1.868794 -0.101227 -1.129906
---------------------------------------------------------------------
1 2 3 4 5
1 N 0.000000
2 H 1.033987 0.000000
3 H 1.019188 1.680695 0.000000
4 H 1.021058 1.670483 1.660236 0.000000
5 N 3.169466 3.973021 3.299862 3.533876 0.000000
6 H 3.406358 4.242342 3.222020 3.864134 1.019704
7 H 4.011400 4.696916 4.215261 4.420461 1.027434
8 H 3.406779 4.312711 3.592080 3.474289 1.019707
9 O 4.014711 4.262096 4.532989 4.572101 2.566043
10 C 4.924424 4.987872 5.376757 5.608077 3.660973
11 O 5.969413 5.949944 6.511013 6.585719 4.736965
12 H 6.121769 6.178922 6.277158 6.969311 4.694101
13 H 5.261690 5.054364 5.500886 6.164562 4.821193
14 C 5.115298 5.125431 5.320856 5.975441 4.043816
15 O 4.388678 4.565417 4.356759 5.294695 3.280074
16 H 5.104562 5.278259 4.920982 6.036626 3.976431
17 Pt 2.034957 2.407579 2.633398 2.641130 2.031374
18 H 2.916322 2.441926 3.853069 3.206975 4.403619
19 O 2.624238 2.125321 3.412895 3.214524 4.013113
6 7 8 9 10
6 H 0.000000
7 H 1.655404 0.000000
8 H 1.650427 1.661164 0.000000
9 O 3.288004 2.093682 3.247917 0.000000
10 C 4.192295 3.082700 4.450105 1.295401 0.000000
11 O 5.342668 4.061853 5.423484 2.242905 1.238086
12 H 4.808877 4.086411 5.636302 3.111374 2.084408
13 H 5.013752 4.508403 5.771601 3.059229 2.112549
14 C 4.227470 3.596172 5.002691 2.402917 1.512617
15 O 3.170168 3.077037 4.298734 2.688614 2.464481
16 H 3.662900 3.770566 4.987679 3.607625 3.252545
17 Pt 2.661136 2.448893 2.604845 1.981643 2.985588
18 H 5.094847 4.699324 4.734589 3.374463 3.949938
19 O 4.578340 4.300057 4.531898 2.959106 3.409322
11 12 13 14 15
11 O 0.000000
12 H 2.546317 0.000000
13 H 2.690635 1.757548 0.000000
14 C 2.360874 1.068698 1.098808 0.000000
15 O 3.586500 2.071635 2.098667 1.437576 0.000000
16 H 4.260830 2.207406 2.500434 1.970154 0.964419
17 Pt 4.029105 4.434777 3.840598 3.475710 3.062820
18 H 4.494715 5.663867 4.497179 4.654976 4.790948
19 O 4.123874 4.907603 3.668231 3.863008 3.916584
16 17 18 19
16 H 0.000000
17 Pt 3.967242 0.000000
18 H 5.689270 2.447811 0.000000
19 O 4.780724 1.984503 0.984828 0.000000
Deg. of freedom 51
---------------------------------------------------------------------
---------------------------------------------------------------------
1 7 0 -2.466617 0.098846 0.769518
2 1 0 -2.333274 0.962855 1.321638
3 1 0 -2.663026 -0.683658 1.392298
4 1 0 -3.261049 0.229866 0.141608
5 7 0 -0.583320 -1.827478 -0.900208
6 1 0 -0.668528 -2.608583 -0.250277
7 1 0 0.362624 -1.850925 -1.300535
8 1 0 -1.256449 -1.968111 -1.653150
9 8 0 1.188817 0.028319 -0.889013
10 6 0 2.325291 0.324654 -0.342498
11 8 0 3.197329 1.026417 -0.871586
12 1 0 3.596950 -0.727815 0.930275
13 1 0 2.687735 0.548123 1.726696
14 6 0 2.628827 -0.282177 1.009401
15 8 0 1.656007 -1.254699 1.427070
16 1 0 2.070302 -1.851686 2.061161
17 78 0 -0.639646 0.049462 -0.125349
18 1 0 -0.975369 2.472454 -0.034905
19 8 0 -0.547488 1.883094 0.628011
---------------------------------------------------------------------
B after Tr= 0.000000 0.000000 0.000000
Rot= 0.969892 -0.238134 0.050051 0.009857 Ang= -28.19 deg.
AccDes= 0.00D+00
guess.
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
0
0
NFock= 15 Conv=0.46D-08 -V/T= 2.1543
NMatT=0.
-------------------------------------------------------------------
Number Number X Y Z
-------------------------------------------------------------------
1 7 -0.001572034 0.000475845 0.005087812
2 1 -0.000385443 0.000675379 0.000688246
3 1 -0.001176448 0.000781016 -0.000176478
4 1 -0.001100797 0.001482770 -0.000048563
5 7 0.011556433 0.005746662 -0.003039347
6 1 -0.000737415 -0.000432083 -0.001655316
7 1 0.001192522 -0.000139301 -0.001080722
8 1 0.002880080 0.000202420 -0.000497251
9 8 0.017720029 0.000031625 0.022494180
10 6 -0.006035517 -0.021879654 0.001489907
11 8 0.001379934 0.015501239 -0.006757022
12 1 0.009407416 -0.014003620 -0.012973963
13 1 -0.002624238 0.000791800 -0.001269584
14 6 -0.013564766 0.007235725 0.002937115
15 8 0.003397273 0.003986884 0.003037906
16 1 -0.001949978 -0.002718532 -0.002246253
17 78 -0.013915327 0.001818161 -0.005760035
18 1 -0.000115266 -0.005217182 -0.012150777
19 8 -0.004356460 0.005660846 0.011920145
-------------------------------------------------------------------
Berny optimization.
DE= -1.48D-02 DEPred=-1.81D-02 R= 8.16D-01
TightC=F SS= 1.41D+00 RLast= 6.98D-01 DXNew= 1.4270D+00 2.0937D+00
Trust test= 8.16D-01 RLast= 6.98D-01 DXMaxT set to 1.43D+00
ITU= 1 1 0 1 0 0
Eigenvalues --- 0.00223 0.00230 0.00231 0.00241 0.00251
Eigenvalues --- 0.00257 0.00302 0.00337 0.00410 0.00633
Eigenvalues --- 0.04512 0.04566 0.05625 0.06260 0.06484
Eigenvalues --- 0.07087 0.07428 0.10172 0.11746 0.12075
Eigenvalues --- 0.12313 0.14289 0.15437 0.15794 0.15980
Eigenvalues --- 0.15994 0.16000 0.16003 0.16005 0.16297
Eigenvalues --- 0.17810 0.19966 0.21523 0.22094 0.24414
Eigenvalues --- 0.24990 0.25698 0.34378 0.35093 0.35693
Eigenvalues --- 0.38596 0.42666 0.42740 0.44116 0.44175
Eigenvalues --- 0.44178 0.44181 0.46244 0.55441 0.65001
R1 1.95395 0.00018 -0.00223 0.00145 -0.00078 1.95318
R2 1.92599 0.00061 0.00024 0.00054 0.00078 1.92677
R3 1.92952 0.00054 0.00019 0.00100 0.00118 1.93070
R4 3.84551 0.00557 0.02163 0.00003 0.02167 3.86718
R5 1.92696 0.00127 0.00122 0.00194 0.00316 1.93012
R6 1.94157 0.00084 0.00032 0.00115 0.00147 1.94304
R7 1.92697 0.00133 0.00073 0.00289 0.00362 1.93059
R8 3.83874 0.01705 0.01287 0.05552 0.06838 3.90712
R9 2.44795 0.01968 0.01416 0.03147 0.04563 2.49358
R10 3.74476 0.01234 0.01042 0.05276 0.06319 3.80795
R11 2.33964 -0.01670 -0.00386 -0.01745 -0.02131 2.31834
R12 2.85843 0.01126 0.01699 0.03528 0.05227 2.91070
R13 2.01955 0.02125 0.00966 0.04304 0.05270 2.07224
R14 2.07645 0.00224 0.00006 0.00681 0.00687 2.08332
R15 2.71662 0.00101 -0.00044 0.00116 0.00072 2.71735
R16 1.82249 0.00244 0.00064 0.00413 0.00478 1.82727
R17 3.75017 0.00358 -0.00108 0.00375 0.00268 3.75285
R18 1.86105 -0.01240 0.00108 -0.04533 -0.04425 1.81680
A1 1.91784 -0.00077 0.00152 -0.00802 -0.00640 1.91144
A2 1.89809 -0.00120 0.00071 -0.00881 -0.00812 1.88997
A3 1.71056 0.00061 0.00440 -0.00873 -0.00430 1.70627
A4 1.90113 -0.00152 -0.00266 -0.00087 -0.00358 1.89754
A5 2.00765 0.00083 0.00158 0.00296 0.00453 2.01218
A6 2.01663 0.00199 -0.00466 0.02016 0.01545 2.03208
A7 1.88367 -0.00076 -0.00531 -0.00541 -0.01088 1.87279
A8 1.88580 -0.00047 -0.00231 0.00421 0.00251 1.88831
A9 2.05142 -0.00225 0.00340 -0.01732 -0.01375 2.03768
A10 1.89327 -0.00175 -0.00562 -0.00185 -0.00813 1.88514
A11 1.76730 0.00120 0.01145 -0.00834 0.00303 1.77033
A12 1.97228 0.00383 -0.00228 0.02696 0.02469 1.99697
A13 2.27113 -0.00883 0.02704 0.04581 0.07285 2.34398
A14 2.17402 -0.00594 -0.01316 -0.01134 -0.02678 2.14724
A15 2.05030 0.01022 0.02298 0.02762 0.04830 2.09860
A16 2.05781 -0.00429 -0.01249 -0.00919 -0.02400 2.03382
A17 1.85761 0.00116 -0.01450 0.02680 0.01236 1.86997
A18 1.86612 0.00150 -0.00263 0.01685 0.01452 1.88064
A19 1.97716 -0.00073 0.00577 -0.01052 -0.00463 1.97253
A20 1.89111 -0.00035 0.00256 -0.00847 -0.00578 1.88533
A21 1.93097 -0.00077 -0.00186 -0.00044 -0.00232 1.92865
A22 1.93671 -0.00068 0.00879 -0.02201 -0.01307 1.92364
A23 1.89556 -0.00509 -0.00590 -0.01925 -0.02515 1.87041
A24 1.78755 -0.00050 0.00366 -0.00822 -0.00462 1.78292
A25 3.08025 0.00323 -0.01257 0.05621 0.04263 3.12287
A26 1.42259 -0.00130 -0.00513 -0.01381 -0.01756 1.40503
A27 1.38733 -0.00128 0.00423 -0.02788 -0.02012 1.36721
A28 1.68434 0.00304 -0.00184 0.03913 0.03979 1.72414
A29 1.85171 0.00210 0.00029 0.00969 0.00956 1.86127
A30 3.21013 -0.00180 -0.00147 -0.02203 -0.02218 3.18795
A31 3.11267 -0.00204 0.00954 -0.23458 -0.22423 2.88844
D1 2.91441 -0.00043 0.00603 -0.09458 -0.08812 2.82628
D2 0.77556 -0.00035 -0.00153 0.00991 0.00824 0.78380
D3 -0.19826 0.00161 -0.00352 0.14001 0.13610 -0.06216
D4 0.88270 -0.00021 0.00085 -0.08119 -0.07984 0.80286
D5 -1.25615 -0.00012 -0.00671 0.02331 0.01653 -1.23962
D6 -2.22997 0.00184 -0.00869 0.15340 0.14439 -2.08558
D7 -1.35674 -0.00072 0.00759 -0.10241 -0.09437 -1.45112
D8 2.78759 -0.00063 0.00003 0.00208 0.00200 2.78959
D9 1.81378 0.00132 -0.00195 0.13217 0.12985 1.94363
D10 -1.04297 -0.00130 -0.00099 0.05286 0.05238 -0.99059
D11 2.04603 0.00146 -0.01101 0.09725 0.08794 2.13397
D12 -3.08921 -0.00008 -0.00458 0.07380 0.07028 -3.01894
D13 -0.00021 0.00268 -0.01461 0.11818 0.10584 0.10563
D14 1.17252 -0.00034 -0.00348 0.06919 0.06729 1.23981
D15 -2.02166 0.00241 -0.01351 0.11358 0.10285 -1.91881
D16 -2.57688 -0.00176 0.01528 -0.17203 -0.15849 -2.73537
D17 1.68138 -0.00065 0.00920 -0.10974 -0.10348 1.57790
D18 -0.33094 -0.00155 0.01163 -0.15562 -0.14901 -0.47994
D19 -2.35099 -0.00147 -0.01006 0.04496 0.03443 -2.31656
D20 0.84098 -0.00105 0.01529 -0.12502 -0.10926 0.73172
D21 -0.08928 0.00003 -0.02387 0.13237 0.10819 0.01892
D22 -2.23858 0.00065 -0.03339 0.24519 0.21150 -2.02708
D23 0.87787 -0.00168 -0.02347 0.00761 -0.01525 0.86262
D24 2.25461 0.00041 -0.00806 0.11728 0.10940 2.36401
D25 -2.01012 0.00128 -0.01255 0.12838 0.11588 -1.89424
D26 0.12881 0.00102 0.00074 0.10581 0.10664 0.23545
D27 -0.84004 0.00088 0.01602 -0.04095 -0.02496 -0.86500
D28 1.17841 0.00175 0.01153 -0.02985 -0.01848 1.15993
D29 -2.96584 0.00149 0.02482 -0.05242 -0.02773 -2.99357
D30 2.72485 0.00075 -0.01373 0.07401 0.06045 2.78530
D31 0.64064 0.00030 0.00229 0.04709 0.04939 0.69003
D32 -1.45909 0.00170 -0.00579 0.07256 0.06658 -1.39250
D33 -1.49955 -0.00057 0.01281 -0.16330 -0.14722 -1.64677
D34 1.69310 -0.00331 0.02340 -0.21435 -0.18409 1.50900
RMS Force 0.005265 0.000300 NO
Input orientation:
---------------------------------------------------------------------
---------------------------------------------------------------------
1 7 0 -1.147899 2.477860 -1.478533
2 1 0 -2.097276 2.110868 -1.298864
3 1 0 -1.164811 3.077261 -2.303166
4 1 0 -0.862486 3.037030 -0.672487
5 7 0 1.539607 1.236154 -2.694985
6 1 0 1.432417 1.745582 -3.573733
7 1 0 1.948274 0.319993 -2.920498
8 1 0 2.206290 1.744296 -2.111000
9 8 0 0.707278 -1.099269 -1.985314
10 6 0 0.413156 -2.191785 -2.664364
11 8 0 0.488164 -3.318158 -2.184025
12 1 0 0.363920 -2.821826 -4.706718
13 1 0 -1.227117 -2.384009 -4.041277
14 6 0 -0.166159 -2.088057 -4.087770
15 8 0 -0.041953 -0.770730 -4.650752
16 1 0 -0.115721 -0.862412 -5.610513
17 78 0 -0.198800 0.681379 -1.722892
18 1 0 -2.015540 -0.124834 -0.304682
19 8 0 -2.015519 0.031014 -1.253376
---------------------------------------------------------------------
1 2 3 4 5
1 N 0.000000
2 H 1.033577 0.000000
3 H 1.019601 1.676910 0.000000
4 H 1.021685 1.665782 1.658955 0.000000
5 N 3.200668 3.992643 3.295007 3.619904 0.000000
6 H 3.403546 4.215115 3.183285 3.918118 1.021374
7 H 4.040042 4.712049 4.204156 4.509569 1.028210
8 H 3.491234 4.394840 3.630158 3.627377 1.021623
9 O 4.061325 4.317606 4.587935 4.614829 2.578876
10 C 5.064452 5.165238 5.512104 5.738932 3.608406
11 O 6.063683 6.078021 6.606657 6.670639 4.701954
12 H 6.386975 6.480928 6.550826 7.218399 4.679371
13 H 5.496518 5.336847 5.731526 6.392915 4.751089
14 C 5.349723 5.397980 5.555415 6.198028 3.987464
15 O 4.673268 4.874743 4.645322 5.567666 3.217754
16 H 5.412585 5.599757 5.249777 6.336198 3.955299
17 Pt 2.046423 2.414011 2.647668 2.663254 2.067559
18 H 2.984082 2.448151 3.869250 3.385587 4.494987
19 O 2.605862 2.081957 3.332474 3.271551 4.021134
6 7 8 9 10
6 H 0.000000
7 H 1.650797 0.000000
8 H 1.654833 1.658462 0.000000
9 O 3.337975 2.104505 3.216938 0.000000
10 C 4.167578 2.954863 4.360536 1.319548 0.000000
11 O 5.335201 3.988791 5.346562 2.238519 1.226812
12 H 4.825615 3.946111 5.566107 3.239003 2.137894
13 H 4.934090 4.318666 5.705888 3.101520 2.150194
14 C 4.185268 3.410580 4.921693 2.482119 1.540276
15 O 3.108949 2.853850 4.222593 2.788161 2.484403
16 H 3.653332 3.590869 4.943000 3.724982 3.275170
17 Pt 2.686821 2.484911 2.657984 2.015080 3.084790
18 H 5.106227 4.769924 4.957850 3.344815 3.967234
19 O 4.495783 4.309809 4.636219 3.037581 3.581925
11 12 13 14 15
11 O 0.000000
12 H 2.574056 0.000000
13 H 2.695219 1.779296 0.000000
14 C 2.359137 1.096584 1.102443 0.000000
15 O 3.585408 2.091616 2.092544 1.437959 0.000000
16 H 4.258660 2.210476 2.452134 1.955376 0.966948
17 Pt 4.084221 4.635981 3.978561 3.641907 3.271939
18 H 4.471888 5.684498 4.437074 4.646096 4.816695
19 O 4.283864 5.072081 3.771778 3.993042 4.009978
16 17 18 19
16 H 0.000000
17 Pt 4.183753 0.000000
18 H 5.683764 2.441689 0.000000
19 O 4.836537 1.985922 0.961409 0.000000
Deg. of freedom 51
---------------------------------------------------------------------
---------------------------------------------------------------------
1 7 0 -2.560924 -0.028864 0.667012
2 1 0 -2.502416 0.820801 1.252612
3 1 0 -2.742731 -0.838788 1.259090
4 1 0 -3.340586 0.083300 0.016330
5 7 0 -0.412055 -1.868969 -0.829870
6 1 0 -0.509390 -2.620394 -0.144967
7 1 0 0.574086 -1.845494 -1.120026
8 1 0 -0.976285 -2.107539 -1.647452
9 8 0 1.182171 0.156967 -0.897939
10 6 0 2.376949 0.376481 -0.382646
11 8 0 3.182004 1.162427 -0.871771
12 1 0 3.792059 -0.665068 0.835231
13 1 0 2.805636 0.522917 1.719286
14 6 0 2.775423 -0.272273 0.956304
15 8 0 1.876609 -1.318097 1.363871
16 1 0 2.351078 -1.870283 2.000234
17 78 0 -0.681945 0.060874 -0.138736
18 1 0 -0.935201 2.447753 0.309050
19 8 0 -0.669277 1.746729 0.910845
---------------------------------------------------------------------
B after Tr= 0.000000 0.000000 0.000000
Rot= 0.999471 -0.025239 -0.003585 -0.020212 Ang= -3.73 deg.
AccDes= 0.00D+00
guess.
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
0
0
NFock= 14 Conv=0.70D-08 -V/T= 2.1546
NMatT=0.
-------------------------------------------------------------------
Number Number X Y Z
-------------------------------------------------------------------
1 7 -0.000749229 -0.001749560 0.005047027
2 1 -0.001530359 -0.000668001 -0.001012362
3 1 -0.000638556 0.000306910 -0.000190604
4 1 0.000725562 0.000290983 -0.000574605
5 7 0.012125095 0.005071901 0.006663502
6 1 -0.003016755 -0.000641019 0.001381887
7 1 -0.001098097 -0.000239999 0.000654591
8 1 0.002426584 0.000137360 -0.002067638
9 8 0.007407441 -0.007696396 0.004295737
10 6 -0.023594600 0.001894606 0.005101726
11 8 0.008462843 0.001603231 -0.004032250
12 1 0.001499872 -0.001789538 -0.000172622
13 1 0.000783497 0.000529075 0.002185774
14 6 0.002769669 0.001577575 0.002447483
15 8 0.004256741 0.002537719 -0.000098119
16 1 -0.001373059 0.000187764 0.000029558
17 78 -0.007256204 -0.000332573 -0.031550223
18 1 -0.002634788 -0.007010272 0.009498432
19 8 0.001434343 0.005990234 0.002392705
-------------------------------------------------------------------
Berny optimization.
DE= -7.48D-05 DEPred=-7.00D-03 R= 1.07D-02
ITU= -1 1 1 0 1 0 0
Eigenvalues --- 0.00168 0.00230 0.00231 0.00234 0.00252
Eigenvalues --- 0.00269 0.00291 0.00400 0.00611 0.02126
Eigenvalues --- 0.04411 0.04458 0.05629 0.06156 0.06473
Eigenvalues --- 0.07163 0.07401 0.09489 0.11482 0.11861
Eigenvalues --- 0.12027 0.14302 0.14580 0.15767 0.15904
Eigenvalues --- 0.15954 0.15994 0.16001 0.16010 0.16634
Eigenvalues --- 0.17897 0.19649 0.20443 0.22187 0.24407
Eigenvalues --- 0.24561 0.24983 0.29203 0.34652 0.35593
Eigenvalues --- 0.40973 0.42668 0.42735 0.44032 0.44173
Eigenvalues --- 0.44176 0.44193 0.44932 0.55435 0.63774
R1 1.95318 0.00146 0.00039 0.00458 0.00497 1.95815
R2 1.92677 0.00034 -0.00039 0.00348 0.00309 1.92986
R3 1.93070 -0.00008 -0.00059 0.00178 0.00119 1.93189
R4 3.86718 -0.00021 -0.01088 0.07069 0.05981 3.92699
R5 1.93012 -0.00119 -0.00158 0.00298 0.00139 1.93151
R6 1.94304 -0.00036 -0.00074 0.00320 0.00246 1.94549
R7 1.93059 0.00046 -0.00182 0.00410 0.00228 1.93287
R8 3.90712 0.00684 -0.03435 0.08561 0.05126 3.95838
R9 2.49358 -0.00660 -0.02292 0.11296 0.09004 2.58362
R10 3.80795 -0.00020 -0.03174 0.08676 0.05502 3.86297
R11 2.31834 -0.00253 0.01070 -0.02390 -0.01319 2.30514
R12 2.91070 -0.00680 -0.02626 0.13757 0.11132 3.02202
R13 2.07224 0.00201 -0.02647 0.06890 0.04243 2.11467
R14 2.08332 -0.00079 -0.00345 0.00801 0.00456 2.08787
R15 2.71735 0.00278 -0.00036 0.01400 0.01364 2.73099
R16 1.82727 0.00006 -0.00240 0.00699 0.00459 1.83186
R17 3.75285 0.00423 -0.00135 0.05151 0.05017 3.80302
R18 1.81680 0.01052 0.02223 -0.00488 0.01735 1.83415
A1 1.91144 -0.00055 0.00322 -0.01691 -0.01371 1.89773
A2 1.88997 0.00079 0.00408 -0.01489 -0.01086 1.87912
A3 1.70627 -0.00025 0.00216 0.00334 0.00547 1.71174
A4 1.89754 -0.00027 0.00180 -0.00844 -0.00671 1.89084
A5 2.01218 0.00049 -0.00228 0.01229 0.00996 2.02214
A6 2.03208 -0.00019 -0.00776 0.02063 0.01281 2.04490
A7 1.87279 0.00156 0.00547 -0.01135 -0.00703 1.86577
A8 1.88831 0.00006 -0.00126 0.00313 0.00305 1.89136
A9 2.03768 -0.00545 0.00691 -0.03601 -0.02871 2.00897
A10 1.88514 -0.00045 0.00408 -0.00994 -0.00673 1.87841
A11 1.77033 -0.00169 -0.00152 -0.00689 -0.00942 1.76092
A12 1.99697 0.00595 -0.01240 0.05674 0.04489 2.04185
A13 2.34398 -0.01881 -0.03659 -0.16224 -0.19883 2.14515
A14 2.14724 0.00428 0.01345 -0.02078 -0.01285 2.13439
A15 2.09860 -0.00872 -0.02426 0.03890 0.00908 2.10768
A16 2.03382 0.00498 0.01205 -0.00630 0.00013 2.03395
A17 1.86997 0.00031 -0.00621 0.02939 0.02319 1.89316
A18 1.88064 -0.00177 -0.00729 0.00540 -0.00191 1.87873
A19 1.97253 -0.00269 0.00232 -0.00410 -0.00178 1.97075
A20 1.88533 0.00083 0.00290 -0.00041 0.00245 1.88778
A21 1.92865 0.00073 0.00117 -0.01630 -0.01515 1.91350
A22 1.92364 0.00262 0.00657 -0.01235 -0.00582 1.91782
A23 1.87041 0.00005 0.01263 -0.04157 -0.02893 1.84148
A24 1.78292 -0.00138 0.00232 -0.02257 -0.02058 1.76235
A25 3.12287 -0.00015 -0.02141 0.03130 0.01027 3.13314
A26 1.40503 0.00049 0.00882 0.00418 0.01287 1.41789
A27 1.36721 0.00154 0.01011 0.00977 0.01690 1.38410
A28 1.72414 -0.00051 -0.01999 0.01814 -0.00488 1.71926
A29 1.86127 0.00741 -0.00480 0.03876 0.03402 1.89529
A30 3.18795 -0.00090 0.01114 -0.01839 -0.00771 3.18024
A31 2.88844 0.01082 0.11263 0.19998 0.31212 3.20055
D1 2.82628 0.00496 0.04427 0.10775 0.15173 2.97802
D2 0.78380 -0.00040 -0.00414 0.01597 0.01188 0.79568
D3 -0.06216 -0.00586 -0.06837 -0.09222 -0.16038 -0.22254
D4 0.80286 0.00557 0.04010 0.12088 0.16072 0.96358
D5 -1.23962 0.00021 -0.00831 0.02910 0.02086 -1.21875
D6 -2.08558 -0.00525 -0.07253 -0.07910 -0.15140 -2.23697
D7 -1.45112 0.00567 0.04741 0.10009 0.14722 -1.30390
D8 2.78959 0.00031 -0.00100 0.00831 0.00736 2.79695
D9 1.94363 -0.00515 -0.06523 -0.09989 -0.16490 1.77873
D10 -0.99059 -0.00051 -0.02631 0.02226 -0.00510 -0.99569
D11 2.13397 -0.00060 -0.04417 0.05156 0.00489 2.13886
D12 -3.01894 0.00129 -0.03530 0.05767 0.02219 -2.99674
D13 0.10563 0.00120 -0.05316 0.08698 0.03218 0.13781
D14 1.23981 0.00019 -0.03380 0.04829 0.01574 1.25555
D15 -1.91881 0.00011 -0.05166 0.07759 0.02573 -1.89308
D16 -2.73537 0.00007 0.07961 -0.09403 -0.00922 -2.74459
D17 1.57790 -0.00088 0.05198 -0.09950 -0.04596 1.53194
D18 -0.47994 -0.00007 0.07485 -0.07237 -0.00011 -0.48005
D19 -2.31656 -0.00471 -0.01729 -0.10814 -0.12445 -2.44101
D20 0.73172 0.00256 0.05488 0.04776 0.10166 0.83339
D21 0.01892 0.00053 -0.05435 0.08368 0.02951 0.04842
D22 -2.02708 -0.00483 -0.10624 -0.00179 -0.10816 -2.13524
D23 0.86262 0.00597 0.00766 0.19532 0.20293 1.06555
D24 2.36401 -0.00256 -0.05495 -0.01281 -0.06789 2.29612
D25 -1.89424 -0.00233 -0.05821 0.00431 -0.05404 -1.94828
D26 0.23545 -0.00200 -0.05357 -0.01014 -0.06383 0.17161
D27 -0.86500 0.00427 0.01254 0.13230 0.14497 -0.72003
D28 1.15993 0.00451 0.00928 0.14941 0.15882 1.31875
D29 -2.99357 0.00484 0.01393 0.13497 0.14903 -2.84453
D30 2.78530 0.00126 -0.03037 0.08408 0.05370 2.83900
D31 0.69003 0.00218 -0.02481 0.06075 0.03598 0.72601
D32 -1.39250 -0.00098 -0.03345 0.07943 0.04596 -1.34654
D33 -1.64677 -0.00342 0.07395 -0.18109 -0.10764 -1.75442
D34 1.50900 -0.00323 0.09247 -0.20340 -0.11455 1.39445
RMS Force 0.004115 0.000300 NO
Input orientation:
---------------------------------------------------------------------
---------------------------------------------------------------------
1 7 0 -1.235882 2.428455 -1.663714
2 1 0 -2.170269 2.049200 -1.425355
3 1 0 -1.310179 2.962479 -2.531022
4 1 0 -0.960315 3.067702 -0.915013
5 7 0 1.613782 1.258859 -2.599108
6 1 0 1.546024 1.759237 -3.487783
7 1 0 2.063308 0.354376 -2.798430
8 1 0 2.235921 1.784150 -1.980080
9 8 0 0.779626 -1.157319 -1.933415
10 6 0 0.301283 -2.220796 -2.647155
11 8 0 0.389317 -3.368720 -2.244038
12 1 0 0.223093 -2.810212 -4.789583
13 1 0 -1.333038 -2.195753 -4.122792
14 6 0 -0.241255 -2.027065 -4.138968
15 8 0 0.045691 -0.716567 -4.676357
16 1 0 -0.064076 -0.800153 -5.635865
17 78 0 -0.213305 0.624159 -1.794986
18 1 0 -1.727175 -0.150785 0.034022
19 8 0 -1.896726 -0.040891 -0.915306
---------------------------------------------------------------------
1 2 3 4 5
1 N 0.000000
2 H 1.036208 0.000000
3 H 1.021238 1.672224 0.000000
4 H 1.022314 1.661861 1.656793 0.000000
5 N 3.219239 4.039972 3.384746 3.568482 0.000000
6 H 3.393241 4.260108 3.243622 3.822691 1.022111
7 H 4.058823 4.762451 4.272485 4.477912 1.029511
8 H 3.545227 4.448874 3.777145 3.605246 1.022831
9 O 4.122231 4.386544 4.658021 4.681382 2.641379
10 C 4.994554 5.082738 5.429239 5.706151 3.719269
11 O 6.048577 6.047775 6.561610 6.709347 4.799988
12 H 6.272424 6.376527 6.385608 7.138811 4.825924
13 H 5.238302 5.098701 5.398297 6.175171 4.789542
14 C 5.193056 5.263148 5.350106 6.071868 4.075492
15 O 4.539781 4.809258 4.469477 5.429590 3.267443
16 H 5.251193 5.503023 5.034900 6.168468 4.034431
17 Pt 2.078071 2.448893 2.685633 2.702458 2.094685
18 H 3.126684 2.676947 4.055336 3.442005 4.481346
19 O 2.663550 2.168745 3.460464 3.246570 4.104657
6 7 8 9 10
6 H 0.000000
7 H 1.648158 0.000000
8 H 1.658236 1.656425 0.000000
9 O 3.392599 2.163635 3.282562 0.000000
10 C 4.254021 3.123960 4.497488 1.367194 0.000000
11 O 5.401927 4.119593 5.480118 2.266963 1.219829
12 H 4.932007 4.167218 5.749169 3.346563 2.223404
13 H 4.932969 4.448850 5.759194 3.214820 2.202076
14 C 4.237274 3.574818 5.032153 2.581303 1.599183
15 O 3.129427 2.957078 4.280257 2.873440 2.538837
16 H 3.709064 3.729577 5.033227 3.814124 3.329279
17 Pt 2.692434 2.502529 2.716348 2.044196 3.014094
18 H 5.173502 4.758753 4.848372 3.341851 3.948202
19 O 4.659466 4.402757 4.641475 3.073405 3.547187
11 12 13 14 15
11 O 0.000000
12 H 2.611391 0.000000
13 H 2.805722 1.801031 0.000000
14 C 2.405914 1.119035 1.104856 0.000000
15 O 3.614993 2.104196 2.096502 1.445175 0.000000
16 H 4.278737 2.199772 2.418130 1.943555 0.969376
17 Pt 4.062990 4.577441 3.824185 3.538930 3.188562
18 H 4.474841 5.843224 4.649338 4.810637 5.064665
19 O 4.250408 5.212754 3.905016 4.132490 4.286611
16 17 18 19
16 H 0.000000
17 Pt 4.099181 0.000000
18 H 5.944341 2.497521 0.000000
19 O 5.120426 2.012470 0.970591 0.000000
Deg. of freedom 51
---------------------------------------------------------------------
---------------------------------------------------------------------
1 7 0 -2.503035 -0.105038 0.810122
2 1 0 -2.448439 0.742598 1.403638
3 1 0 -2.631457 -0.919557 1.412610
4 1 0 -3.327925 -0.013226 0.213252
5 7 0 -0.516813 -1.788118 -1.083463
6 1 0 -0.605190 -2.606134 -0.477039
7 1 0 0.457489 -1.765414 -1.415297
8 1 0 -1.118653 -1.925026 -1.899078
9 8 0 1.188970 0.226587 -0.993183
10 6 0 2.336365 0.461128 -0.287708
11 8 0 3.205643 1.216577 -0.689749
12 1 0 3.734917 -0.747021 0.948396
13 1 0 2.606979 0.293425 1.891232
14 6 0 2.677922 -0.387463 1.024016
15 8 0 1.793567 -1.515093 1.210830
16 1 0 2.245051 -2.096942 1.841150
17 78 0 -0.645480 0.060400 -0.106666
18 1 0 -1.014116 2.527472 0.016920
19 8 0 -0.750427 1.898022 0.707070
---------------------------------------------------------------------
B after Tr= 0.000000 0.000000 0.000000
Rot= 0.999502 -0.030936 0.003495 0.005080 Ang= -3.62 deg.
AccDes= 0.00D+00
guess.
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
0
0
NFock= 14 Conv=0.87D-08 -V/T= 2.1554
NMatT=0.
-------------------------------------------------------------------
Number Number X Y Z
-------------------------------------------------------------------
1 7 -0.005391831 -0.007176934 0.002594766
2 1 0.002891046 0.000385127 0.001265984
3 1 0.000631522 -0.000765563 0.000333388
4 1 0.001045260 -0.001291214 -0.000510383
5 7 -0.000807669 -0.002942640 -0.007733829
6 1 0.000838385 -0.000217682 0.000608711
7 1 -0.001371167 0.000290062 0.000740337
8 1 -0.003493883 -0.000509445 0.000206016
9 8 -0.020111564 -0.017489355 -0.013693099
10 6 0.010470287 0.017852421 -0.009163549
11 8 -0.001895869 0.003978156 -0.000556011
12 1 -0.002490226 0.006383274 0.012276680
13 1 0.002085329 -0.000113330 0.001816640
14 6 0.005722094 -0.001341506 0.015247769
15 8 0.001998369 -0.003703429 -0.000043773
16 1 -0.000288913 0.002390752 0.001376567
17 78 0.006952078 0.000220621 0.007627888
18 1 0.004173063 -0.001724462 -0.002087251
19 8 -0.000956309 0.005775147 -0.010306851
-------------------------------------------------------------------
Berny optimization.
DE= -9.33D-05 DEPred=-1.20D-02 R= 7.79D-03
ITU= -1 -1 1 1 0 1 0 0
Eigenvalues --- 0.00180 0.00230 0.00230 0.00233 0.00253
Eigenvalues --- 0.00269 0.00323 0.00405 0.00619 0.04271
Eigenvalues --- 0.04350 0.04895 0.05688 0.06269 0.06517
Eigenvalues --- 0.07223 0.07432 0.09930 0.11557 0.11784
Eigenvalues --- 0.12420 0.14301 0.15411 0.15773 0.15894
Eigenvalues --- 0.15998 0.16000 0.16004 0.16047 0.16542
Eigenvalues --- 0.17872 0.20093 0.20458 0.21955 0.23873
Eigenvalues --- 0.24861 0.24941 0.30582 0.34408 0.35592
Eigenvalues --- 0.38394 0.42661 0.42735 0.44109 0.44174
Eigenvalues --- 0.44175 0.44197 0.45053 0.55439 0.63919
R1 1.95815 -0.00245 -0.00250 0.00254 0.00004 1.95820
R2 1.92986 -0.00076 -0.00155 0.00002 -0.00154 1.92832
R3 1.93189 -0.00088 -0.00060 -0.00119 -0.00179 1.93011
R4 3.92699 -0.00708 -0.03004 -0.02409 -0.05413 3.87285
R5 1.93151 -0.00068 -0.00070 -0.00336 -0.00406 1.92745
R6 1.94549 -0.00100 -0.00123 -0.00122 -0.00245 1.94304
R7 1.93287 -0.00227 -0.00115 -0.00330 -0.00445 1.92842
R8 3.95838 -0.00286 -0.02575 -0.02379 -0.04954 3.90884
R9 2.58362 -0.03616 -0.04523 -0.04230 -0.08753 2.49609
R10 3.86297 -0.00971 -0.02764 -0.02469 -0.05233 3.81065
R11 2.30514 -0.00407 0.00663 0.00480 0.01143 2.31657
R12 3.02202 -0.03046 -0.05592 -0.08627 -0.14219 2.87983
R13 2.11467 -0.01264 -0.02131 -0.02677 -0.04809 2.06658
R14 2.08787 -0.00200 -0.00229 -0.00453 -0.00682 2.08106
R15 2.73099 -0.00132 -0.00685 0.00841 0.00156 2.73254
R16 1.83186 -0.00153 -0.00231 -0.00213 -0.00444 1.82742
R17 3.80302 -0.00946 -0.02520 -0.00466 -0.02986 3.77316
R18 1.83415 -0.00109 -0.00872 0.03219 0.02347 1.85762
A1 1.89773 0.00122 0.00689 0.00174 0.00863 1.90637
A2 1.87912 0.00037 0.00545 0.00132 0.00679 1.88591
A3 1.71174 -0.00052 -0.00275 0.00409 0.00136 1.71309
A4 1.89084 0.00112 0.00337 0.00095 0.00429 1.89513
A5 2.02214 -0.00015 -0.00500 0.00017 -0.00485 2.01729
A6 2.04490 -0.00190 -0.00644 -0.00714 -0.01359 2.03131
A7 1.86577 0.00063 0.00353 0.01015 0.01369 1.87945
A8 1.89136 0.00070 -0.00153 0.00409 0.00226 1.89362
A9 2.00897 0.00223 0.01442 -0.01085 0.00328 2.01225
A10 1.87841 0.00161 0.00338 0.01009 0.01389 1.89230
A11 1.76092 -0.00120 0.00473 -0.02135 -0.01623 1.74469
A12 2.04185 -0.00371 -0.02255 0.00839 -0.01421 2.02765
A13 2.14515 -0.00813 0.09988 -0.12059 -0.02071 2.12444
A14 2.13439 0.00581 0.00646 0.01585 0.02437 2.15877
A15 2.10768 -0.01165 -0.00456 -0.05888 -0.06133 2.04635
A16 2.03395 0.00613 -0.00007 0.02056 0.02267 2.05662
A17 1.89316 -0.00569 -0.01165 -0.01253 -0.02430 1.86886
A18 1.87873 -0.00035 0.00096 -0.00789 -0.00691 1.87182
A19 1.97075 -0.00243 0.00089 -0.01018 -0.00935 1.96140
A20 1.88778 0.00178 -0.00123 0.00948 0.00804 1.89582
A21 1.91350 0.00416 0.00761 -0.00269 0.00462 1.91812
A22 1.91782 0.00253 0.00292 0.02420 0.02708 1.94490
A23 1.84148 0.00385 0.01453 0.01549 0.03002 1.87150
A24 1.76235 0.00330 0.01034 -0.00533 0.00454 1.76688
A25 3.13314 -0.00011 -0.00516 -0.00586 -0.01095 3.12220
A26 1.41789 -0.00363 -0.00646 -0.00032 -0.00697 1.41092
A27 1.38410 -0.00327 -0.00849 0.00854 0.00022 1.38432
A28 1.71926 0.00354 0.00245 -0.00291 -0.00050 1.71876
A29 1.89529 -0.00684 -0.01709 0.00407 -0.01317 1.88212
A30 3.18024 -0.00032 0.00387 -0.00565 -0.00244 3.17780
A31 3.20055 -0.00873 -0.15679 -0.04540 -0.20195 2.99861
D1 2.97802 -0.00322 -0.07622 0.00517 -0.07092 2.90710
D2 0.79568 0.00075 -0.00597 0.02963 0.02366 0.81934
D3 -0.22254 0.00552 0.08057 0.05058 0.13103 -0.09151
D4 0.96358 -0.00428 -0.08074 0.00060 -0.08000 0.88358
D5 -1.21875 -0.00032 -0.01048 0.02505 0.01457 -1.20418
D6 -2.23697 0.00446 0.07605 0.04600 0.12194 -2.11503
D7 -1.30390 -0.00384 -0.07395 0.00653 -0.06731 -1.37121
D8 2.79695 0.00012 -0.00370 0.03098 0.02726 2.82421
D9 1.77873 0.00490 0.08284 0.05193 0.13463 1.91336
D10 -0.99569 0.00102 0.00256 0.03278 0.03600 -0.95969
D11 2.13886 0.00091 -0.00246 0.02779 0.02588 2.16475
D12 -2.99674 0.00004 -0.01115 0.03828 0.02824 -2.96851
D13 0.13781 -0.00007 -0.01617 0.03329 0.01812 0.15593
D14 1.25555 0.00061 -0.00791 0.03626 0.02846 1.28401
D15 -1.89308 0.00050 -0.01293 0.03127 0.01834 -1.87474
D16 -2.74459 -0.00189 0.00463 -0.09941 -0.09622 -2.84081
D17 1.53194 -0.00096 0.02309 -0.08497 -0.06434 1.46760
D18 -0.48005 -0.00199 0.00005 -0.09588 -0.09539 -0.57544
D19 -2.44101 0.00011 0.06252 -0.08826 -0.02635 -2.46737
D20 0.83339 -0.00300 -0.05107 0.11757 0.06711 0.90050
D21 0.04842 0.00073 -0.01482 0.10893 0.09409 0.14251
D22 -2.13524 0.00465 0.05433 0.13250 0.18673 -1.94851
D23 1.06555 -0.00407 -0.10194 0.08725 -0.01457 1.05098
D24 2.29612 0.00232 0.03411 -0.01584 0.01841 2.31452
D25 -1.94828 0.00124 0.02715 -0.01548 0.01178 -1.93650
D26 0.17161 0.00264 0.03207 0.00304 0.03508 0.20669
D27 -0.72003 -0.00070 -0.07283 0.17849 0.10566 -0.61437
D28 1.31875 -0.00178 -0.07978 0.17886 0.09903 1.41779
D29 -2.84453 -0.00038 -0.07487 0.19737 0.12233 -2.72220
D30 2.83900 -0.00128 -0.02697 0.03148 0.00452 2.84352
D31 0.72601 0.00467 -0.01807 0.05621 0.03827 0.76428
D32 -1.34654 -0.00157 -0.02309 0.03160 0.00836 -1.33818
D33 -1.75442 -0.00042 0.05407 -0.12063 -0.06468 -1.81910
D34 1.39445 -0.00035 0.05755 -0.11568 -0.05646 1.33799
RMS Force 0.006449 0.000300 NO
Input orientation:
---------------------------------------------------------------------
---------------------------------------------------------------------
1 7 0 -1.213584 2.379643 -1.622665
2 1 0 -2.129860 2.020917 -1.297809
3 1 0 -1.339695 2.870280 -2.508462
4 1 0 -0.869830 3.044966 -0.928134
5 7 0 1.457253 1.124791 -2.815366
6 1 0 1.274204 1.577099 -3.711039
7 1 0 1.848292 0.193904 -3.009681
8 1 0 2.158614 1.670975 -2.314221
9 8 0 0.719189 -1.188982 -1.866692
10 6 0 0.231212 -2.182839 -2.586999
11 8 0 0.276684 -3.358467 -2.242605
12 1 0 0.286102 -2.674123 -4.649229
13 1 0 -1.239977 -1.931090 -4.104414
14 6 0 -0.142300 -1.878838 -4.032844
15 8 0 0.355290 -0.593975 -4.471532
16 1 0 0.324276 -0.589613 -5.438053
17 78 0 -0.223925 0.588599 -1.736155
18 1 0 -1.784402 -0.225669 0.012373
19 8 0 -1.941717 -0.047223 -0.941420
---------------------------------------------------------------------
1 2 3 4 5
1 N 0.000000
2 H 1.036232 0.000000
3 H 1.020424 1.676741 0.000000
4 H 1.021369 1.665236 1.657928 0.000000
5 N 3.182855 3.996674 3.311170 3.558656 0.000000
6 H 3.345814 4.196225 3.154517 3.807371 1.019960
7 H 4.009533 4.700444 4.192550 4.455287 1.028212
8 H 3.514567 4.421149 3.703273 3.602855 1.020475
9 O 4.065741 4.329453 4.596574 4.618678 2.607350
10 C 4.881969 4.990814 5.292252 5.594110 3.534932
11 O 5.960799 5.968405 6.440547 6.636737 4.671338
12 H 6.078627 6.253982 6.161697 6.920311 4.377945
13 H 4.974153 4.928213 5.060649 5.914973 4.274939
14 C 5.009120 5.161289 5.129486 5.866206 3.614224
15 O 4.406792 4.804804 4.327549 5.224795 2.628948
16 H 5.073330 5.475333 4.829303 5.914002 3.331862
17 Pt 2.049426 2.424102 2.654707 2.665301 2.068468
18 H 3.128391 2.623559 4.017122 3.523924 4.508678
19 O 2.623729 2.107039 3.365989 3.272729 4.054417
6 7 8 9 10
6 H 0.000000
7 H 1.653695 0.000000
8 H 1.655927 1.661837 0.000000
9 O 3.370589 2.119829 3.232891 0.000000
10 C 4.060595 2.905601 4.317542 1.320877 0.000000
11 O 5.245108 3.959507 5.370482 2.245837 1.225878
12 H 4.464240 3.654331 5.276215 3.183665 2.120653
13 H 4.333964 3.905310 5.265936 3.065364 2.128456
14 C 3.748806 3.050505 4.566075 2.431107 1.523941
15 O 2.477159 2.233118 3.610536 2.696600 2.468066
16 H 2.929092 2.972122 4.270056 3.642777 3.267344
17 Pt 2.668649 2.464089 2.679961 2.016507 2.934613
18 H 5.144787 4.743976 4.955569 3.275183 3.827524
19 O 4.544377 4.324352 4.652903 3.039764 3.462716
11 12 13 14 15
11 O 0.000000
12 H 2.502050 0.000000
13 H 2.793564 1.782649 0.000000
14 C 2.360043 1.093589 1.101248 0.000000
15 O 3.552001 2.088870 2.113653 1.446000 0.000000
16 H 4.228440 2.229099 2.454596 1.963264 0.967028
17 Pt 4.010789 4.403576 3.604143 3.371897 3.035829
18 H 4.375777 5.657954 4.489187 4.668324 4.981900
19 O 4.192698 5.060794 3.747790 4.018660 4.246984
16 17 18 19
16 H 0.000000
17 Pt 3.923360 0.000000
18 H 5.855435 2.481022 0.000000
19 O 5.064447 1.996669 0.983011 0.000000
Deg. of freedom 51
---------------------------------------------------------------------
---------------------------------------------------------------------
1 7 0 -2.488663 -0.164379 0.703961
2 1 0 -2.523153 0.725071 1.234496
3 1 0 -2.583545 -0.946418 1.352557
4 1 0 -3.280160 -0.178906 0.058580
5 7 0 -0.263125 -1.842162 -0.833110
6 1 0 -0.333611 -2.582339 -0.134905
7 1 0 0.728014 -1.748706 -1.090267
8 1 0 -0.785694 -2.127930 -1.661741
9 8 0 1.205867 0.309992 -0.925663
10 6 0 2.263035 0.539326 -0.167694
11 8 0 3.165310 1.310396 -0.474492
12 1 0 3.560910 -0.697536 0.964940
13 1 0 2.322901 0.153441 1.924633
14 6 0 2.505692 -0.412259 0.997638
15 8 0 1.674151 -1.593105 0.926520
16 1 0 2.062730 -2.253043 1.516971
17 78 0 -0.633525 0.069404 -0.135059
18 1 0 -1.007744 2.514451 0.057756
19 8 0 -0.807267 1.849186 0.753128
---------------------------------------------------------------------
B after Tr= 0.000000 0.000000 0.000000
Rot= 0.999714 -0.014945 0.015990 -0.009679 Ang= -2.74 deg.
AccDes= 0.00D+00
guess.
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
0
0
NFock= 14 Conv=0.53D-08 -V/T= 2.1546
NMatT=0.
-------------------------------------------------------------------
Number Number X Y Z
-------------------------------------------------------------------
1 7 -0.005247127 -0.001879144 0.004973999
2 1 0.001050414 -0.000009236 -0.000061410
3 1 -0.000148298 0.000006863 0.000235067
4 1 0.000655545 0.000092246 -0.000327465
5 7 0.009192284 0.005048321 0.006287290
6 1 -0.000729407 -0.001780271 0.000549549
7 1 -0.000409982 0.001964272 -0.001913328
8 1 0.000408708 0.000917724 0.000369193
9 8 -0.007501287 -0.003173480 0.012056008
10 6 0.022938348 -0.004257620 -0.004442208
11 8 -0.006588819 0.003667469 0.001740419
12 1 0.001098922 -0.002628864 -0.000327205
13 1 -0.000872739 0.002501962 -0.003022547
14 6 -0.010174503 0.000180960 -0.001169906
15 8 -0.001552502 -0.004113812 -0.003122626
16 1 -0.001474018 -0.001375116 -0.000879987
17 78 -0.002746860 0.002833686 -0.012979072
18 1 -0.001710048 -0.001011733 -0.011567810
19 8 0.003811371 0.003015773 0.013602038
-------------------------------------------------------------------
Berny optimization.
DE= -4.39D-03 DEPred=-9.31D-03 R= 4.72D-01
ITU= 0 -1 -1 1 1 0 1 0 0
Eigenvalues --- 0.00176 0.00230 0.00233 0.00234 0.00253
Eigenvalues --- 0.00286 0.00413 0.00618 0.00627 0.04363
Eigenvalues --- 0.04422 0.04854 0.05681 0.06380 0.06530
Eigenvalues --- 0.07151 0.07438 0.09293 0.11491 0.11799
Eigenvalues --- 0.12043 0.14347 0.15458 0.15671 0.15927
Eigenvalues --- 0.15966 0.15996 0.16003 0.16107 0.16433
Eigenvalues --- 0.17649 0.19689 0.20421 0.22554 0.24577
Eigenvalues --- 0.24758 0.28008 0.32090 0.35386 0.35678
Eigenvalues --- 0.42181 0.42697 0.43285 0.44034 0.44172
Eigenvalues --- 0.44174 0.44374 0.45257 0.55452 0.63775
R1 1.95820 -0.00094 -0.00001 -0.00476 -0.00477 1.95342
R2 1.92832 -0.00019 0.00050 -0.00301 -0.00251 1.92582
R3 1.93011 0.00006 0.00058 -0.00251 -0.00193 1.92818
R4 3.87285 0.00047 0.01765 -0.08040 -0.06275 3.81010
R5 1.92745 -0.00115 0.00133 -0.00610 -0.00478 1.92267
R6 1.94304 -0.00157 0.00080 -0.00609 -0.00529 1.93775
R7 1.92842 0.00096 0.00145 -0.00479 -0.00334 1.92508
R8 3.90884 0.00569 0.01615 -0.03456 -0.01841 3.89043
R9 2.49609 0.00940 0.02853 -0.10762 -0.07909 2.41701
R10 3.81065 0.00609 0.01706 -0.03925 -0.02219 3.78845
R11 2.31657 -0.00328 -0.00373 0.01186 0.00813 2.32471
R12 2.87983 0.01024 0.04635 -0.17230 -0.12595 2.75388
R13 2.06658 0.00253 0.01568 -0.05039 -0.03471 2.03187
R14 2.08106 0.00095 0.00222 -0.00705 -0.00483 2.07623
R15 2.73254 -0.00467 -0.00051 -0.00858 -0.00909 2.72345
R16 1.82742 0.00092 0.00145 -0.00451 -0.00307 1.82435
R17 3.77316 -0.00162 0.00973 -0.07006 -0.06033 3.71283
R18 1.85762 -0.01132 -0.00765 0.00894 0.00129 1.85891
A1 1.90637 0.00019 -0.00281 0.01617 0.01336 1.91973
A2 1.88591 0.00042 -0.00222 0.01126 0.00899 1.89490
A3 1.71309 -0.00045 -0.00044 -0.00391 -0.00438 1.70872
A4 1.89513 -0.00003 -0.00140 0.00715 0.00567 1.90080
A5 2.01729 0.00042 0.00158 -0.00546 -0.00393 2.01336
A6 2.03131 -0.00051 0.00443 -0.02172 -0.01735 2.01396
A7 1.87945 -0.00161 -0.00446 0.00538 0.00112 1.88057
A8 1.89362 0.00098 -0.00074 0.00503 0.00413 1.89775
A9 2.01225 -0.00167 -0.00107 0.00408 0.00298 2.01524
A10 1.89230 -0.00017 -0.00453 0.02095 0.01643 1.90873
A11 1.74469 0.00190 0.00529 -0.00565 -0.00031 1.74438
A12 2.02765 0.00046 0.00463 -0.02630 -0.02175 2.00589
A13 2.12444 0.01632 0.00675 0.18302 0.18977 2.31421
A14 2.15877 -0.01456 -0.00795 0.01018 -0.01729 2.14148
A15 2.04635 0.03064 0.01999 0.05122 0.05185 2.09820
A16 2.05662 -0.01361 -0.00739 0.00479 -0.02203 2.03459
A17 1.86886 -0.00506 0.00792 -0.06165 -0.05360 1.81525
A18 1.87182 0.00076 0.00225 0.00545 0.00723 1.87904
A19 1.96140 0.01251 0.00305 0.02602 0.02891 1.99031
A20 1.89582 0.00067 -0.00262 0.00577 0.00309 1.89891
A21 1.91812 -0.00341 -0.00151 0.00352 0.00240 1.92053
A22 1.94490 -0.00562 -0.00883 0.01746 0.00819 1.95309
A23 1.87150 -0.00328 -0.00979 0.03218 0.02240 1.89390
A24 1.76688 -0.00425 -0.00148 0.00689 0.00606 1.77294
A25 3.12220 -0.00245 0.00357 -0.01077 -0.00752 3.11467
A26 1.41092 0.00015 0.00227 -0.03390 -0.03196 1.37896
A27 1.38432 0.00558 -0.00007 0.00040 0.00093 1.38525
A28 1.71876 -0.00166 0.00016 0.02504 0.02508 1.74385
A29 1.88212 0.00132 0.00429 -0.02493 -0.02058 1.86155
A30 3.17780 -0.00409 0.00079 -0.02701 -0.02590 3.15190
A31 2.99861 0.00735 0.06583 -0.03088 0.03478 3.03339
D1 2.90710 0.00508 0.02312 0.06702 0.09003 2.99713
D2 0.81934 -0.00212 -0.00771 -0.04784 -0.05556 0.76378
D3 -0.09151 -0.00227 -0.04271 0.09790 0.05525 -0.03626
D4 0.88358 0.00496 0.02608 0.05249 0.07850 0.96208
D5 -1.20418 -0.00224 -0.00475 -0.06236 -0.06709 -1.27127
D6 -2.11503 -0.00239 -0.03975 0.08338 0.04372 -2.07130
D7 -1.37121 0.00510 0.02194 0.06951 0.09136 -1.27986
D8 2.82421 -0.00210 -0.00889 -0.04535 -0.05423 2.76998
D9 1.91336 -0.00225 -0.04389 0.10039 0.05658 1.96994
D10 -0.95969 0.00046 -0.01174 0.05064 0.03831 -0.92138
D11 2.16475 -0.00161 -0.00844 0.04223 0.03387 2.19862
D12 -2.96851 0.00191 -0.00920 0.04600 0.03593 -2.93258
D13 0.15593 -0.00017 -0.00591 0.03759 0.03150 0.18742
D14 1.28401 0.00071 -0.00928 0.03606 0.02603 1.31004
D15 -1.87474 -0.00137 -0.00598 0.02765 0.02160 -1.85314
D16 -2.84081 0.00087 0.03137 -0.10562 -0.07402 -2.91483
D17 1.46760 0.00037 0.02098 -0.10864 -0.08644 1.38116
D18 -0.57544 -0.00092 0.03110 -0.12885 -0.09684 -0.67228
D19 -2.46737 0.00574 0.00859 0.15554 0.16348 -2.30388
D20 0.90050 -0.00571 -0.02188 -0.18959 -0.21082 0.68968
D21 0.14251 -0.00583 -0.03067 -0.11280 -0.14349 -0.00098
D22 -1.94851 -0.01334 -0.06087 -0.22931 -0.28998 -2.23849
D23 1.05098 -0.00597 0.00475 -0.26005 -0.25549 0.79550
D24 2.31452 0.00692 -0.00600 0.26533 0.25852 2.57304
D25 -1.93650 0.00554 -0.00384 0.24394 0.23942 -1.69708
D26 0.20669 0.00695 -0.01144 0.28610 0.27435 0.48104
D27 -0.61437 -0.00328 -0.03444 -0.05936 -0.09341 -0.70778
D28 1.41779 -0.00466 -0.03228 -0.08075 -0.11250 1.30528
D29 -2.72220 -0.00325 -0.03988 -0.03858 -0.07758 -2.79978
D30 2.84352 -0.00163 -0.00147 0.00541 0.00378 2.84730
D31 0.76428 -0.00101 -0.01248 0.06388 0.05133 0.81561
D32 -1.33818 0.00409 -0.00273 0.04291 0.04040 -1.29778
D33 -1.81910 -0.00384 0.02108 -0.14908 -0.12914 -1.94823
D34 1.33799 -0.00189 0.01841 -0.14217 -0.12503 1.21296
RMS Force 0.006071 0.000300 NO
Input orientation:
---------------------------------------------------------------------
---------------------------------------------------------------------
1 7 0 -1.168508 2.422464 -1.583295
2 1 0 -2.097954 2.026463 -1.364527
3 1 0 -1.227925 3.014280 -2.410812
4 1 0 -0.862668 2.989830 -0.792303
5 7 0 1.632554 1.340721 -2.560087
6 1 0 1.582491 1.958032 -3.367299
7 1 0 2.031864 0.449408 -2.872477
8 1 0 2.247021 1.760794 -1.864577
9 8 0 0.763915 -1.063384 -2.112439
10 6 0 0.436038 -2.135368 -2.728272
11 8 0 0.554311 -3.252490 -2.226877
12 1 0 0.081330 -2.922064 -4.543089
13 1 0 -1.342704 -2.190401 -3.793814
14 6 0 -0.271125 -2.063338 -4.000446
15 8 0 -0.007177 -0.862031 -4.751590
16 1 0 -0.284019 -1.004827 -5.665360
17 78 0 -0.178609 0.684004 -1.834303
18 1 0 -1.878428 -0.382042 -0.452225
19 8 0 -1.964583 0.030306 -1.341155
---------------------------------------------------------------------
1 2 3 4 5
1 N 0.000000
2 H 1.033706 0.000000
3 H 1.019098 1.681501 0.000000
4 H 1.020348 1.667767 1.659392 0.000000
5 N 3.157568 3.976971 3.317442 3.474299 0.000000
6 H 3.311549 4.190639 3.151026 3.697839 1.017433
7 H 3.974584 4.670805 4.173479 4.377121 1.025414
8 H 3.490381 4.381717 3.734280 3.511477 1.018707
9 O 4.020620 4.277479 4.547944 4.562573 2.595119
10 C 4.965820 5.059818 5.421109 5.630476 3.680099
11 O 5.965518 5.970386 6.517868 6.559908 4.729823
12 H 6.235900 6.272197 6.442122 7.064702 4.950750
13 H 5.118131 4.924813 5.386518 6.006188 4.779442
14 C 5.174005 5.197292 5.405979 6.014699 4.157673
15 O 4.709000 4.918022 4.689910 5.589691 3.513335
16 H 5.402953 5.565631 5.257021 6.327623 4.337922
17 Pt 2.016220 2.388885 2.619849 2.621170 2.058726
18 H 3.106213 2.584838 3.974194 3.537929 4.442745
19 O 2.532743 2.000745 3.254371 3.205345 4.017757
6 7 8 9 10
6 H 0.000000
7 H 1.650070 0.000000
8 H 1.654895 1.667899 0.000000
9 O 3.372490 2.115158 3.199534 0.000000
10 C 4.298677 3.041138 4.382431 1.279024 0.000000
11 O 5.432058 4.037823 5.303729 2.202094 1.230182
12 H 5.239399 4.238202 5.813244 3.135072 2.009545
13 H 5.093935 4.382370 5.676268 2.921478 2.074206
14 C 4.473050 3.590260 5.052423 2.373981 1.457290
15 O 3.520804 3.067349 4.505049 2.756853 2.431386
16 H 4.188493 3.908748 5.338612 3.704705 3.228481
17 Pt 2.659830 2.453372 2.654068 2.004764 3.020899
18 H 5.094267 4.673255 4.858581 3.194138 3.689349
19 O 4.516981 4.300254 4.583248 3.039036 3.518127
11 12 13 14 15
11 O 0.000000
12 H 2.386992 0.000000
13 H 2.679923 1.767658 0.000000
14 C 2.289317 1.075219 1.098691 0.000000
15 O 3.521894 2.072448 2.113180 1.441188 0.000000
16 H 4.192606 2.251392 2.455419 1.972955 0.965406
17 Pt 4.023341 4.517612 3.668379 3.499803 3.306081
18 H 4.160178 5.198801 3.837106 4.242646 4.713439
19 O 4.231557 4.811926 3.366572 3.784570 4.032216
16 17 18 19
16 H 0.000000
17 Pt 4.188109 0.000000
18 H 5.486965 2.436386 0.000000
19 O 4.753372 1.964744 0.983692 0.000000
Deg. of freedom 51
---------------------------------------------------------------------
---------------------------------------------------------------------
1 7 0 -2.498695 0.199853 0.691542
2 1 0 -2.402293 1.158378 1.066354
3 1 0 -2.700828 -0.451635 1.448685
4 1 0 -3.273942 0.186753 0.028269
5 7 0 -0.624227 -1.952985 -0.658232
6 1 0 -0.855766 -2.610287 0.083061
7 1 0 0.373113 -2.060366 -0.870970
8 1 0 -1.172760 -2.185314 -1.484609
9 8 0 1.186084 -0.107753 -0.887435
10 6 0 2.337195 0.220507 -0.436778
11 8 0 3.153147 0.859048 -1.099979
12 1 0 3.718043 -0.209217 0.958523
13 1 0 2.499298 0.952252 1.497285
14 6 0 2.664285 0.004374 0.966786
15 8 0 1.944335 -1.085224 1.576271
16 1 0 2.395188 -1.331320 2.393691
17 78 0 -0.661547 0.034465 -0.122508
18 1 0 -0.580620 2.467647 -0.217667
19 8 0 -0.601965 1.873612 0.566117
---------------------------------------------------------------------
B after Tr= 0.000000 0.000000 0.000000
Rot= 0.990124 0.136770 -0.023981 0.019304 Ang= 16.12 deg.
AccDes= 0.00D+00
guess.
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
0
0
NFock= 15 Conv=0.32D-08 -V/T= 2.1539
NMatT=0.
-------------------------------------------------------------------
Number Number X Y Z
-------------------------------------------------------------------
1 7 -0.001803307 0.005463841 0.005878415
2 1 -0.002262768 -0.000786401 0.000244856
3 1 -0.000930214 0.000991965 -0.000566578
4 1 -0.000451029 0.001867647 0.000346056
5 7 0.003663627 0.000353185 -0.000085400
6 1 0.000089171 0.001622905 -0.001744039
7 1 0.003385092 -0.000980688 0.000354751
8 1 0.002824099 -0.000295569 -0.000158885
9 8 0.022830360 0.025940988 0.024686417
10 6 -0.016660679 -0.021449854 0.027357960
11 8 0.010418071 -0.007051740 -0.001373755
12 1 0.000777566 -0.013098425 -0.012476428
13 1 -0.002656155 0.002346107 -0.000475017
14 6 -0.012327299 0.005268021 -0.033739443
15 8 0.002237268 0.005176196 0.004662696
16 1 -0.001954724 -0.002003909 -0.000023798
17 78 0.002021661 0.003883255 -0.018584769
18 1 -0.003027823 0.002148808 -0.011484042
19 8 -0.006172919 -0.009396333 0.017181003
-------------------------------------------------------------------
Berny optimization.
Update second derivatives using D2CorX and points 8 10 9
DE= 4.85D-03 DEPred=-1.60D-02 R=-3.03D-01
Trust test=-3.03D-01 RLast= 8.10D-01 DXMaxT set to 1.78D-01
ITU= -1 0 -1 -1 1 1 0 1 0 0
Energy rises -- skip Quadratic/GDIIS search.
R1 1.95342 0.00237 0.00315 0.00000 0.00315 1.95657
R2 1.92582 0.00109 0.00165 0.00000 0.00165 1.92747
R3 1.92818 0.00119 0.00127 0.00000 0.00127 1.92945
R4 3.81010 0.00989 0.04140 0.00000 0.04140 3.85150
R5 1.92267 0.00235 0.00315 0.00000 0.00315 1.92582
R6 1.93775 0.00208 0.00349 0.00000 0.00349 1.94124
R7 1.92508 0.00148 0.00220 0.00000 0.00220 1.92728
R8 3.89043 0.00957 0.01215 0.00000 0.01215 3.90257
R9 2.41701 0.03876 0.05218 0.00000 0.05218 2.46918
R10 3.78845 0.00423 0.01464 0.00000 0.01464 3.80309
R11 2.32471 0.00684 -0.00537 0.00000 -0.00537 2.31934
R12 2.75388 0.04342 0.08309 0.00000 0.08309 2.83697
R13 2.03187 0.01701 0.02290 0.00000 0.02290 2.05477
R14 2.07623 0.00225 0.00319 0.00000 0.00319 2.07941
R15 2.72345 0.00029 0.00600 0.00000 0.00600 2.72945
R16 1.82435 0.00088 0.00202 0.00000 0.00202 1.82638
R17 3.71283 0.01220 0.03980 0.00000 0.03980 3.75263
R18 1.85891 -0.01155 -0.00085 0.00000 -0.00085 1.85806
A1 1.91973 -0.00055 -0.00882 0.00000 -0.00882 1.91091
A2 1.89490 -0.00038 -0.00593 0.00000 -0.00592 1.88898
A3 1.70872 -0.00019 0.00289 0.00000 0.00289 1.71161
A4 1.90080 -0.00135 -0.00374 0.00000 -0.00372 1.89708
A5 2.01336 0.00057 0.00259 0.00000 0.00261 2.01597
A6 2.01396 0.00188 0.01145 0.00000 0.01147 2.02542
A7 1.88057 -0.00056 -0.00074 0.00000 -0.00073 1.87984
A8 1.89775 -0.00121 -0.00273 0.00000 -0.00271 1.89503
A9 2.01524 -0.00060 -0.00197 0.00000 -0.00196 2.01327
A10 1.90873 -0.00260 -0.01084 0.00000 -0.01085 1.89788
A11 1.74438 0.00274 0.00020 0.00000 0.00021 1.74459
A12 2.00589 0.00214 0.01435 0.00000 0.01436 2.02025
A13 2.31421 -0.01477 -0.12520 0.00000 -0.12520 2.18901
A14 2.14148 0.00247 0.01140 0.00000 0.01579 2.15727
A15 2.09820 -0.00549 -0.03421 0.00000 -0.02984 2.06836
A16 2.03459 0.00410 0.01454 0.00000 0.01891 2.05350
A17 1.81525 0.00947 0.03536 0.00000 0.03535 1.85060
A18 1.87904 0.00168 -0.00477 0.00000 -0.00466 1.87438
A19 1.99031 -0.00864 -0.01907 0.00000 -0.01904 1.97127
A20 1.89891 -0.00187 -0.00204 0.00000 -0.00201 1.89691
A21 1.92053 0.00064 -0.00158 0.00000 -0.00165 1.91888
A22 1.95309 -0.00049 -0.00540 0.00000 -0.00530 1.94779
A23 1.89390 -0.00440 -0.01478 0.00000 -0.01478 1.87912
A24 1.77294 0.00107 -0.00400 0.00000 -0.00411 1.76883
A25 3.11467 0.00137 0.00496 0.00000 0.00504 3.11971
A26 1.37896 0.00377 0.02109 0.00000 0.02117 1.40013
A27 1.38525 -0.00189 -0.00061 0.00000 -0.00071 1.38454
A28 1.74385 -0.00280 -0.01655 0.00000 -0.01647 1.72738
A29 1.86155 0.00472 0.01357 0.00000 0.01357 1.87512
A30 3.15190 0.00484 0.01709 0.00000 0.01706 3.16896
A31 3.03339 0.00212 -0.02294 0.00000 -0.02293 3.01045
D1 2.99713 0.00102 -0.05940 0.00000 -0.05939 2.93774
D2 0.76378 -0.00031 0.03665 0.00000 0.03666 0.80044
D3 -0.03626 -0.00110 -0.03645 0.00000 -0.03646 -0.07271
D4 0.96208 0.00157 -0.05179 0.00000 -0.05179 0.91029
D5 -1.27127 0.00024 0.04426 0.00000 0.04425 -1.22702
D6 -2.07130 -0.00055 -0.02885 0.00000 -0.02886 -2.10016
D7 -1.27986 0.00117 -0.06027 0.00000 -0.06026 -1.34012
D8 2.76998 -0.00016 0.03578 0.00000 0.03578 2.80576
D9 1.96994 -0.00095 -0.03733 0.00000 -0.03733 1.93261
D10 -0.92138 0.00005 -0.02527 0.00000 -0.02517 -0.94655
D11 2.19862 0.00116 -0.02235 0.00000 -0.02237 2.17625
D12 -2.93258 -0.00071 -0.02370 0.00000 -0.02362 -2.95619
D13 0.18742 0.00040 -0.02078 0.00000 -0.02081 0.16661
D14 1.31004 -0.00023 -0.01717 0.00000 -0.01710 1.29295
D15 -1.85314 0.00088 -0.01425 0.00000 -0.01429 -1.86743
D16 -2.91483 -0.00121 0.04884 0.00000 0.04875 -2.86608
D17 1.38116 -0.00150 0.05703 0.00000 0.05698 1.43814
D18 -0.67228 0.00039 0.06389 0.00000 0.06384 -0.60844
D19 -2.30388 -0.00743 -0.10786 0.00000 -0.10794 -2.41182
D20 0.68968 0.00182 0.13908 0.00000 0.13917 0.82885
D21 -0.00098 0.00027 0.09467 0.00000 0.09467 0.09369
D22 -2.23849 -0.00088 0.19131 0.00000 0.19129 -2.04721
D23 0.79550 0.00130 0.16855 0.00000 0.16857 0.96407
D24 2.57304 -0.00428 -0.17055 0.00000 -0.17061 2.40243
D25 -1.69708 -0.00122 -0.15795 0.00000 -0.15804 -1.85512
D26 0.48104 -0.00659 -0.18100 0.00000 -0.18115 0.29989
D27 -0.70778 0.00435 0.06162 0.00000 0.06176 -0.64601
D28 1.30528 0.00741 0.07422 0.00000 0.07434 1.37962
D29 -2.79978 0.00204 0.05118 0.00000 0.05122 -2.74856
D30 2.84730 0.00453 -0.00250 0.00000 -0.00246 2.84484
D31 0.81561 -0.00243 -0.03386 0.00000 -0.03386 0.78175
D32 -1.29778 -0.00018 -0.02665 0.00000 -0.02669 -1.32447
D33 -1.94823 -0.00047 0.08520 0.00000 0.08525 -1.86299
D34 1.21296 -0.00146 0.08248 0.00000 0.08262 1.29558
RMS Force 0.007802 0.000300 NO
Input orientation:
---------------------------------------------------------------------
---------------------------------------------------------------------
1 7 0 -1.199240 2.393714 -1.610355
2 1 0 -2.120859 2.019435 -1.323076
3 1 0 -1.300880 2.918490 -2.479045
4 1 0 -0.870833 3.028404 -0.881106
5 7 0 1.525528 1.207960 -2.725977
6 1 0 1.390223 1.717311 -3.598228
7 1 0 1.920098 0.288574 -2.959016
8 1 0 2.198088 1.717519 -2.153128
9 8 0 0.739158 -1.147041 -1.944069
10 6 0 0.304820 -2.173443 -2.626086
11 8 0 0.372903 -3.332105 -2.227040
12 1 0 0.203182 -2.763556 -4.620868
13 1 0 -1.290619 -2.027422 -3.999241
14 6 0 -0.193536 -1.945961 -4.023827
15 8 0 0.233497 -0.681044 -4.575019
16 1 0 0.114049 -0.723332 -5.533153
17 78 0 -0.206665 0.620536 -1.767178
18 1 0 -1.820852 -0.287898 -0.139459
19 8 0 -1.952238 -0.029785 -1.079077
---------------------------------------------------------------------
1 2 3 4 5
1 N 0.000000
2 H 1.035372 0.000000
3 H 1.019972 1.678371 0.000000
4 H 1.021022 1.666110 1.658442 0.000000
5 N 3.174112 3.990334 3.312924 3.529888 0.000000
6 H 3.333839 4.194674 3.152370 3.770158 1.019101
7 H 3.997596 4.690578 4.185872 4.428733 1.027260
8 H 3.506234 4.408338 3.713668 3.571377 1.019874
9 O 4.050396 4.311833 4.580011 4.599599 2.603035
10 C 4.914553 5.016172 5.341130 5.611268 3.596386
11 O 5.969668 5.972854 6.475723 6.619252 4.710591
12 H 6.134118 6.257284 6.255817 6.977544 4.594795
13 H 5.026090 4.922217 5.174277 5.954861 4.474325
14 C 5.066465 5.170396 5.222589 5.922814 3.819268
15 O 4.505121 4.838462 4.438926 5.350191 2.942216
16 H 5.179676 5.499303 4.959078 6.056984 3.688143
17 Pt 2.038127 2.412113 2.642850 2.650297 2.065153
18 H 3.121055 2.610506 4.003119 3.528518 4.486193
19 O 2.592800 2.070573 3.328138 3.249792 4.042171
6 7 8 9 10
6 H 0.000000
7 H 1.652467 0.000000
8 H 1.655584 1.663916 0.000000
9 O 3.371148 2.117954 3.221473 0.000000
10 C 4.154651 2.963359 4.352900 1.306636 0.000000
11 O 5.330261 4.004862 5.369866 2.233543 1.227342
12 H 4.746896 3.876216 5.490848 3.172639 2.082719
13 H 4.622851 4.093240 5.440937 3.019735 2.110048
14 C 4.013600 3.254907 4.758199 2.415281 1.501262
15 O 2.836237 2.529081 3.934244 2.719328 2.455745
16 H 3.365901 3.303324 4.661066 3.667671 3.254267
17 Pt 2.665654 2.460447 2.671173 2.012511 2.967433
18 H 5.127860 4.719845 4.922240 3.247830 3.775854
19 O 4.535472 4.316308 4.629456 3.039751 3.476035
11 12 13 14 15
11 O 0.000000
12 H 2.466265 0.000000
13 H 2.758659 1.777569 0.000000
14 C 2.338951 1.087338 1.100378 0.000000
15 O 3.544088 2.083237 2.113571 1.444363 0.000000
16 H 4.219370 2.236677 2.454919 1.966595 0.966476
17 Pt 4.021285 4.445626 3.628877 3.417534 3.125992
18 H 4.293921 5.505327 4.266734 4.526107 4.903990
19 O 4.198740 4.966248 3.599397 3.928908 4.174110
16 17 18 19
16 H 0.000000
17 Pt 4.011409 0.000000
18 H 5.746771 2.465831 0.000000
19 O 4.958764 1.985806 0.983243 0.000000
Deg. of freedom 51
---------------------------------------------------------------------
---------------------------------------------------------------------
1 7 0 -2.494279 -0.061257 0.712027
2 1 0 -2.478904 0.835082 1.230039
3 1 0 -2.626956 -0.831054 1.367887
4 1 0 -3.283926 -0.042770 0.065033
5 7 0 -0.398034 -1.852753 -0.860006
6 1 0 -0.522857 -2.598565 -0.176815
7 1 0 0.597800 -1.821708 -1.110234
8 1 0 -0.938438 -2.082241 -1.693937
9 8 0 1.201250 0.200008 -0.925200
10 6 0 2.296104 0.452330 -0.258174
11 8 0 3.175463 1.209724 -0.657486
12 1 0 3.611988 -0.577260 0.985253
13 1 0 2.382347 0.372665 1.848606
14 6 0 2.557335 -0.313505 1.006358
15 8 0 1.752914 -1.507951 1.117662
16 1 0 2.155816 -2.071122 1.791891
17 78 0 -0.643074 0.063988 -0.131368
18 1 0 -0.851040 2.512909 0.068275
19 8 0 -0.724694 1.832981 0.767203
---------------------------------------------------------------------
Lowest energy guess from the checkpoint file: "nedapt_p1b_opt.chk"
B after Tr= 0.000000 0.000000 0.000000
Rot= 0.999597 0.026065 -0.008223 0.007732 Ang= 3.26 deg.
B after Tr= 0.000000 0.000000 0.000000
Rot= 0.993633 -0.110909 0.016368 -0.011210 Ang= -12.94 deg.
NFock= 11 Conv=0.77D-08 -V/T= 2.1544
NMatT=0.
-------------------------------------------------------------------
Number Number X Y Z
-------------------------------------------------------------------
1 7 -0.004022099 0.000419508 0.005032104
2 1 -0.000079431 -0.000254193 0.000144817
3 1 -0.000429973 0.000278110 -0.000059019
4 1 0.000270048 0.000699201 -0.000118873
5 7 0.005457936 0.001589283 0.002375391
6 1 -0.000652196 -0.000549006 -0.000806919
7 1 0.000932597 0.000298216 -0.001066890
8 1 0.001368432 0.000210905 -0.000203339
9 8 0.002929495 0.003959491 0.016697477
10 6 0.006519516 -0.009210141 0.004108017
11 8 -0.000884791 0.001080572 0.000640611
12 1 0.001434881 -0.005612118 -0.004600727
13 1 -0.001684428 0.002353093 -0.002174011
14 6 -0.008102651 0.002785046 -0.009812242
15 8 0.001206837 0.001026333 0.001927265
16 1 -0.001568727 -0.001270638 -0.000444109
17 78 -0.001408974 0.003022324 -0.015296062
18 1 -0.002066612 -0.000019196 -0.011657843
19 8 0.000780142 -0.000806790 0.015314355
-------------------------------------------------------------------
Berny optimization.
Update second derivatives using D2CorX and points 8 10 9 11
ITU= 0 -1 0 -1 -1 1 1 0 1 0 0
Eigenvalues --- 0.00164 0.00229 0.00231 0.00235 0.00253
Eigenvalues --- 0.00312 0.00392 0.00616 0.02546 0.04445
Eigenvalues --- 0.04483 0.04710 0.05698 0.06398 0.06551
Eigenvalues --- 0.07399 0.07764 0.10912 0.11678 0.11815
Eigenvalues --- 0.13085 0.14482 0.15519 0.15875 0.15943
Eigenvalues --- 0.15982 0.16001 0.16004 0.16098 0.16900
Eigenvalues --- 0.18442 0.20027 0.20462 0.22899 0.24475
Eigenvalues --- 0.24956 0.30731 0.33638 0.35587 0.36511
Eigenvalues --- 0.42328 0.42708 0.43350 0.43632 0.44172
Eigenvalues --- 0.44175 0.44427 0.44683 0.55468 0.65849
R1 1.95657 0.00021 0.00009 -0.00046 -0.00037 1.95620
R2 1.92747 0.00021 0.00005 0.00049 0.00054 1.92801
R3 1.92945 0.00045 0.00004 0.00071 0.00075 1.93020
R4 3.85150 0.00343 0.00120 0.02105 0.02225 3.87375
R5 1.92582 0.00050 0.00009 0.00152 0.00161 1.92743
R6 1.94124 0.00034 0.00010 0.00083 0.00093 1.94217
R7 1.92728 0.00090 0.00006 0.00117 0.00124 1.92852
R8 3.90257 0.00625 0.00035 0.02339 0.02374 3.92631
R9 2.46918 0.01340 0.00152 0.03093 0.03244 2.50163
R10 3.80309 0.00360 0.00043 0.01778 0.01821 3.82130
R11 2.31934 -0.00087 -0.00016 -0.00607 -0.00622 2.31312
R12 2.83697 0.01693 0.00241 0.07600 0.07842 2.91539
R13 2.05477 0.00727 0.00067 0.01734 0.01801 2.07278
R14 2.07941 0.00146 0.00009 0.00332 0.00341 2.08283
R15 2.72945 -0.00085 0.00017 -0.00107 -0.00089 2.72856
R16 1.82638 0.00070 0.00006 0.00149 0.00154 1.82792
R17 3.75263 0.00267 0.00116 0.00680 0.00796 3.76059
R18 1.85806 -0.01141 -0.00002 -0.02906 -0.02908 1.82898
A1 1.91091 -0.00004 -0.00026 -0.00093 -0.00119 1.90972
A2 1.88898 0.00013 -0.00017 -0.00350 -0.00367 1.88531
A3 1.71161 -0.00037 0.00008 -0.00144 -0.00136 1.71025
A4 1.89708 -0.00045 -0.00011 -0.00142 -0.00154 1.89554
A5 2.01597 0.00044 0.00007 0.00388 0.00395 2.01992
A6 2.02542 0.00029 0.00033 0.00261 0.00294 2.02836
A7 1.87984 -0.00091 -0.00002 -0.00698 -0.00708 1.87276
A8 1.89503 0.00003 -0.00008 0.00201 0.00204 1.89707
A9 2.01327 -0.00150 -0.00006 -0.00590 -0.00587 2.00740
A10 1.89788 -0.00096 -0.00031 -0.00340 -0.00383 1.89406
A11 1.74459 0.00163 0.00001 0.00461 0.00450 1.74908
A12 2.02025 0.00161 0.00042 0.00839 0.00883 2.02908
A13 2.18901 -0.00339 -0.00364 -0.03022 -0.03386 2.15515
A14 2.15727 -0.00278 0.00008 -0.00606 -0.00824 2.14903
A15 2.06836 0.00456 -0.00124 0.01749 0.01398 2.08235
A16 2.05350 -0.00153 0.00018 -0.00003 -0.00212 2.05138
A17 1.85060 0.00151 0.00103 0.00950 0.01050 1.86110
A18 1.87438 0.00269 -0.00014 0.01083 0.01061 1.88499
A19 1.97127 -0.00142 -0.00056 -0.00696 -0.00752 1.96376
A20 1.89691 -0.00056 -0.00006 0.00061 0.00046 1.89737
A21 1.91888 0.00015 -0.00004 0.00284 0.00281 1.92169
A22 1.94779 -0.00214 -0.00016 -0.01527 -0.01542 1.93237
A23 1.87912 -0.00306 -0.00043 -0.01535 -0.01578 1.86335
A24 1.76883 0.00028 -0.00011 0.00124 0.00121 1.77004
A25 3.11971 -0.00019 0.00014 0.00433 0.00449 3.12420
A26 1.40013 0.00045 0.00061 -0.00076 -0.00010 1.40003
A27 1.38454 -0.00013 -0.00001 -0.00303 -0.00324 1.38130
A28 1.72738 -0.00056 -0.00049 0.00386 0.00326 1.73064
A29 1.87512 0.00228 0.00039 0.00358 0.00403 1.87914
A30 3.16896 0.00073 0.00050 0.00048 0.00111 3.17007
A31 3.01045 0.00325 -0.00067 0.04820 0.04739 3.05785
D1 2.93774 0.00195 -0.00173 0.05813 0.05633 2.99407
D2 0.80044 -0.00028 0.00106 0.02804 0.02910 0.82954
D3 -0.07271 -0.00129 -0.00106 0.00992 0.00894 -0.06377
D4 0.91029 0.00205 -0.00150 0.05857 0.05700 0.96729
D5 -1.22702 -0.00018 0.00129 0.02848 0.02977 -1.19725
D6 -2.10016 -0.00119 -0.00084 0.01037 0.00960 -2.09056
D7 -1.34012 0.00199 -0.00175 0.05413 0.05231 -1.28781
D8 2.80576 -0.00024 0.00104 0.02405 0.02508 2.83084
D9 1.93261 -0.00125 -0.00108 0.00593 0.00492 1.93753
D10 -0.94655 0.00009 -0.00074 0.04157 0.04051 -0.90605
D11 2.17625 -0.00005 -0.00065 0.04564 0.04462 2.22087
D12 -2.95619 0.00081 -0.00069 0.04949 0.04859 -2.90760
D13 0.16661 0.00067 -0.00060 0.05355 0.05270 0.21932
D14 1.29295 0.00024 -0.00050 0.04699 0.04641 1.33936
D15 -1.86743 0.00010 -0.00041 0.05106 0.05052 -1.81691
D16 -2.86608 -0.00077 0.00142 -0.11896 -0.11669 -2.98277
D17 1.43814 -0.00053 0.00166 -0.11931 -0.11717 1.32097
D18 -0.60844 -0.00050 0.00186 -0.11269 -0.11080 -0.71924
D19 -2.41182 0.00096 -0.00313 0.03552 0.03216 -2.37966
D20 0.82885 -0.00199 0.00404 -0.10338 -0.09911 0.72974
D21 0.09369 -0.00017 0.00275 0.09795 0.10070 0.19439
D22 -2.04721 -0.00243 0.00556 0.06860 0.07422 -1.97298
D23 0.96407 0.00083 0.00490 0.11653 0.12137 1.08544
D24 2.40243 0.00184 -0.00495 0.15063 0.14569 2.54813
D25 -1.85512 0.00320 -0.00458 0.16111 0.15664 -1.69848
D26 0.29989 0.00148 -0.00525 0.14492 0.13972 0.43961
D27 -0.64601 -0.00084 0.00178 0.02047 0.02215 -0.62387
D28 1.37962 0.00053 0.00215 0.03095 0.03309 1.41271
D29 -2.74856 -0.00119 0.00148 0.01476 0.01617 -2.73238
D30 2.84484 0.00062 -0.00007 0.06251 0.06239 2.90724
D31 0.78175 -0.00047 -0.00098 0.05308 0.05210 0.83385
D32 -1.32447 0.00154 -0.00077 0.06042 0.05969 -1.26478
D33 -1.86299 -0.00174 0.00247 -0.17331 -0.17148 -2.03447
D34 1.29558 -0.00158 0.00239 -0.17640 -0.17473 1.12085
RMS Force 0.003252 0.000300 NO
Input orientation:
---------------------------------------------------------------------
---------------------------------------------------------------------
1 7 0 -1.233298 2.385372 -1.659232
2 1 0 -2.138197 2.015139 -1.319116
3 1 0 -1.375476 2.863913 -2.549013
4 1 0 -0.892164 3.063196 -0.975510
5 7 0 1.533779 1.187416 -2.714313
6 1 0 1.399419 1.704491 -3.583154
7 1 0 1.918896 0.267453 -2.962556
8 1 0 2.218872 1.681932 -2.141968
9 8 0 0.758429 -1.159873 -1.870365
10 6 0 0.346989 -2.174560 -2.614398
11 8 0 0.339953 -3.333437 -2.220376
12 1 0 0.101718 -2.758096 -4.651875
13 1 0 -1.291742 -1.863700 -3.979637
14 6 0 -0.191516 -1.900614 -4.033931
15 8 0 0.333284 -0.679581 -4.598274
16 1 0 0.123554 -0.695931 -5.542415
17 78 0 -0.216869 0.607902 -1.757079
18 1 0 -1.752024 -0.382076 -0.105051
19 8 0 -1.937781 -0.028589 -0.986687
---------------------------------------------------------------------
1 2 3 4 5
1 N 0.000000
2 H 1.035178 0.000000
3 H 1.020257 1.677739 0.000000
4 H 1.021417 1.664057 1.658076 0.000000
5 N 3.194528 4.014363 3.361804 3.525221 0.000000
6 H 3.331107 4.211544 3.180212 3.727901 1.019953
7 H 4.015041 4.713312 4.214915 4.434703 1.027751
8 H 3.556029 4.446591 3.805536 3.598203 1.020528
9 O 4.071894 4.333016 4.604885 4.621638 2.612123
10 C 4.919617 5.040584 5.325164 5.626326 3.566699
11 O 5.957750 5.963285 6.438777 6.632098 4.701842
12 H 6.098643 6.237651 6.181514 6.956357 4.622988
13 H 4.841726 4.779148 4.940042 5.784353 4.346715
14 C 5.009409 5.147127 5.129079 5.872329 3.775442
15 O 4.526156 4.911478 4.435728 5.351124 2.911388
16 H 5.139512 5.504696 4.886720 6.001611 3.678844
17 Pt 2.049903 2.421494 2.656899 2.663708 2.077715
18 H 3.216104 2.714723 4.080586 3.656084 4.479738
19 O 2.603041 2.080264 3.335208 3.263827 4.063876
6 7 8 9 10
6 H 0.000000
7 H 1.649265 0.000000
8 H 1.658020 1.662558 0.000000
9 O 3.398396 2.139351 3.206637 0.000000
10 C 4.134384 2.924985 4.312733 1.323804 0.000000
11 O 5.325444 4.001288 5.356343 2.240984 1.224050
12 H 4.768739 3.912785 5.522302 3.274505 2.133538
13 H 4.486818 3.985532 5.317231 3.024500 2.155446
14 C 3.966239 3.209703 4.714247 2.476309 1.542759
15 O 2.801948 2.467106 3.894307 2.802305 2.484132
16 H 3.350904 3.287405 4.648400 3.755297 3.287788
17 Pt 2.673844 2.475999 2.689705 2.022145 2.965642
18 H 5.136395 4.697113 4.917029 3.166019 3.730372
19 O 4.569695 4.343461 4.640939 3.054544 3.531970
11 12 13 14 15
11 O 0.000000
12 H 2.509972 0.000000
13 H 2.813815 1.787059 0.000000
14 C 2.371587 1.096867 1.102184 0.000000
15 O 3.563340 2.092061 2.103702 1.443890 0.000000
16 H 4.247259 2.246345 2.410192 1.956030 0.967293
17 Pt 4.007350 4.450987 3.493413 3.387824 3.167440
18 H 4.190645 5.454855 4.173666 4.491908 4.962466
19 O 4.199058 5.004335 3.569699 3.979902 4.315680
16 17 18 19
16 H 0.000000
17 Pt 4.018039 0.000000
18 H 5.760315 2.462915 0.000000
19 O 5.044711 1.990016 0.967854 0.000000
Deg. of freedom 51
---------------------------------------------------------------------
---------------------------------------------------------------------
1 7 0 -2.481467 -0.138200 0.748798
2 1 0 -2.504720 0.768056 1.248550
3 1 0 -2.569376 -0.899394 1.422430
4 1 0 -3.281666 -0.170047 0.114794
5 7 0 -0.350744 -1.829582 -0.925793
6 1 0 -0.479433 -2.598623 -0.268283
7 1 0 0.651392 -1.782687 -1.148942
8 1 0 -0.863922 -2.041903 -1.781974
9 8 0 1.190638 0.279000 -0.960563
10 6 0 2.296292 0.465420 -0.256834
11 8 0 3.153551 1.284089 -0.562097
12 1 0 3.593499 -0.536020 1.109312
13 1 0 2.205867 0.276995 1.888455
14 6 0 2.515318 -0.348487 1.035331
15 8 0 1.793265 -1.598860 1.030266
16 1 0 2.148259 -2.128939 1.757350
17 78 0 -0.639567 0.066695 -0.127287
18 1 0 -0.803152 2.517107 0.058924
19 8 0 -0.794295 1.844031 0.754360
---------------------------------------------------------------------
B after Tr= 0.000000 0.000000 0.000000
Rot= 0.999819 -0.017851 0.002473 -0.006123 Ang= -2.18 deg.
AccDes= 0.00D+00
guess.
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
0
0
NFock= 12 Conv=0.85D-08 -V/T= 2.1547
NMatT=0.
-------------------------------------------------------------------
Number Number X Y Z
-------------------------------------------------------------------
1 7 -0.004201550 -0.002000345 0.005698130
2 1 0.000339864 0.000095122 0.000240022
3 1 -0.000098654 -0.000239031 -0.000006443
4 1 0.000415041 0.000045795 -0.000380880
5 7 0.001898200 0.000868205 -0.000083508
6 1 0.000199273 -0.000372114 -0.000199531
7 1 0.000295422 0.000724907 -0.000156487
8 1 -0.000098827 0.000181065 0.000140517
9 8 -0.000835439 -0.004105592 0.003452104
10 6 -0.010861323 0.003062040 0.000858086
11 8 0.004520793 -0.000070877 -0.002543107
12 1 0.000244265 -0.001174366 0.000054174
13 1 0.000327145 0.000870250 0.001005089
14 6 0.002644315 -0.001557147 0.003527864
15 8 0.001355695 -0.000429046 0.000316873
16 1 -0.000266191 0.000393003 0.000023105
17 78 0.004158354 0.002936677 -0.011911643
18 1 0.000256472 -0.002723052 0.000938301
19 8 -0.000292857 0.003494505 -0.000972664
-------------------------------------------------------------------
Berny optimization.
DE= -2.42D-03 DEPred=-3.47D-03 R= 6.97D-01
ITU= 1 0 -1 0 -1 -1 1 1 0 1 0 0
Eigenvalues --- 0.00168 0.00229 0.00234 0.00235 0.00253
Eigenvalues --- 0.00363 0.00486 0.00632 0.02299 0.04374
Eigenvalues --- 0.04410 0.04440 0.05714 0.06383 0.06504
Eigenvalues --- 0.07307 0.07797 0.10295 0.11572 0.11808
Eigenvalues --- 0.12587 0.14606 0.15623 0.15883 0.15953
Eigenvalues --- 0.15993 0.15998 0.16054 0.16174 0.17176
Eigenvalues --- 0.19397 0.19960 0.21062 0.21505 0.23202
Eigenvalues --- 0.25002 0.25086 0.30356 0.34581 0.35601
Eigenvalues --- 0.40038 0.42660 0.42818 0.43675 0.44173
Eigenvalues --- 0.44177 0.44205 0.44482 0.55440 0.62942
R1 1.95620 -0.00025 0.00003 0.00219 0.00222 1.95843
R2 1.92801 -0.00012 -0.00005 0.00031 0.00026 1.92827
R3 1.93020 -0.00006 -0.00006 0.00011 0.00005 1.93025
R4 3.87375 0.00016 -0.00193 0.00404 0.00211 3.87586
R5 1.92743 -0.00005 -0.00014 -0.00068 -0.00082 1.92661
R6 1.94217 -0.00050 -0.00008 -0.00076 -0.00084 1.94133
R7 1.92852 0.00010 -0.00011 -0.00059 -0.00070 1.92782
R8 3.92631 0.00246 -0.00206 0.00813 0.00606 3.93238
R9 2.50163 -0.00198 -0.00282 0.03702 0.03421 2.53583
R10 3.82130 0.00076 -0.00158 0.02377 0.02218 3.84348
R11 2.31312 -0.00078 0.00054 0.00605 0.00660 2.31971
R12 2.91539 -0.00625 -0.00681 0.04036 0.03355 2.94894
R13 2.07278 0.00095 -0.00156 0.00474 0.00318 2.07596
R14 2.08283 -0.00023 -0.00030 0.00212 0.00183 2.08465
R15 2.72856 0.00027 0.00008 0.00515 0.00522 2.73378
R16 1.82792 0.00004 -0.00013 0.00074 0.00060 1.82852
R17 3.76059 -0.00023 -0.00069 -0.00064 -0.00133 3.75925
R18 1.82898 0.00191 0.00253 0.00733 0.00986 1.83884
A1 1.90972 0.00013 0.00010 -0.00048 -0.00038 1.90934
A2 1.88531 0.00012 0.00032 -0.00384 -0.00352 1.88180
A3 1.71025 0.00002 0.00012 -0.00315 -0.00303 1.70722
A4 1.89554 0.00012 0.00013 0.00144 0.00157 1.89710
A5 2.01992 -0.00010 -0.00034 0.00158 0.00123 2.02115
A6 2.02836 -0.00026 -0.00026 0.00319 0.00293 2.03129
A7 1.87276 -0.00056 0.00061 -0.00316 -0.00255 1.87021
A8 1.89707 0.00011 -0.00018 0.00360 0.00341 1.90049
A9 2.00740 0.00023 0.00051 -0.00548 -0.00499 2.00241
A10 1.89406 -0.00028 0.00033 0.00401 0.00435 1.89840
A11 1.74908 0.00079 -0.00039 -0.00339 -0.00378 1.74531
A12 2.02908 -0.00033 -0.00077 0.00382 0.00305 2.03213
A13 2.15515 -0.00089 0.00294 0.01940 0.02234 2.17749
A14 2.14903 0.00101 0.00072 -0.00655 -0.01162 2.13741
A15 2.08235 -0.00072 -0.00121 0.01936 0.01242 2.09477
A16 2.05138 -0.00020 0.00018 -0.00756 -0.01314 2.03824
A17 1.86110 0.00010 -0.00091 0.01932 0.01835 1.87945
A18 1.88499 -0.00052 -0.00092 0.00684 0.00580 1.89079
A19 1.96376 -0.00145 0.00065 -0.00514 -0.00452 1.95923
A20 1.89737 0.00051 -0.00004 0.00131 0.00114 1.89851
A21 1.92169 0.00057 -0.00024 0.00206 0.00178 1.92347
A22 1.93237 0.00081 0.00134 -0.02261 -0.02130 1.91107
A23 1.86335 0.00045 0.00137 -0.00183 -0.00046 1.86289
A24 1.77004 -0.00067 -0.00011 -0.00541 -0.00631 1.76374
A25 3.12420 -0.00098 -0.00039 0.01404 0.01385 3.13805
A26 1.40003 -0.00063 0.00001 -0.00651 -0.00575 1.39429
A27 1.38130 0.00124 0.00028 -0.00064 -0.00111 1.38019
A28 1.73064 0.00001 -0.00028 0.01363 0.01411 1.74475
A29 1.87914 0.00076 -0.00035 0.00567 0.00531 1.88445
A30 3.17007 -0.00131 -0.00010 -0.01192 -0.01205 3.15802
A31 3.05785 0.00060 -0.00412 0.00141 -0.00270 3.05515
D1 2.99407 0.00081 -0.00489 0.09217 0.08727 3.08134
D2 0.82954 -0.00029 -0.00253 -0.03556 -0.03807 0.79147
D3 -0.06377 0.00021 -0.00078 0.09075 0.08997 0.02619
D4 0.96729 0.00068 -0.00495 0.09403 0.08907 1.05636
D5 -1.19725 -0.00041 -0.00259 -0.03370 -0.03627 -1.23352
D6 -2.09056 0.00008 -0.00083 0.09261 0.09177 -1.99879
D7 -1.28781 0.00086 -0.00454 0.08695 0.08240 -1.20542
D8 2.83084 -0.00024 -0.00218 -0.04078 -0.04295 2.78789
D9 1.93753 0.00026 -0.00043 0.08554 0.08509 2.02262
D10 -0.90605 0.00048 -0.00352 0.03529 0.03225 -0.87380
D11 2.22087 -0.00034 -0.00387 0.04841 0.04421 2.26508
D12 -2.90760 0.00057 -0.00422 0.04331 0.03951 -2.86809
D13 0.21932 -0.00025 -0.00458 0.05642 0.05147 0.27079
D14 1.33936 0.00055 -0.00403 0.03895 0.03534 1.37470
D15 -1.81691 -0.00027 -0.00439 0.05207 0.04731 -1.76960
D16 -2.98277 -0.00032 0.01013 -0.15149 -0.14151 -3.12429
D17 1.32097 -0.00052 0.01018 -0.14577 -0.13565 1.18532
D18 -0.71924 -0.00083 0.00962 -0.15203 -0.14244 -0.86168
D19 -2.37966 -0.00288 -0.00279 -0.20786 -0.21039 -2.59005
D20 0.72974 0.00075 0.00861 -0.00999 -0.00164 0.72810
D21 0.19439 -0.00045 -0.00874 -0.04633 -0.05501 0.13937
D22 -1.97298 -0.00170 -0.00645 -0.17149 -0.17804 -2.15102
D23 1.08544 -0.00108 -0.01054 -0.17073 -0.18123 0.90421
D24 2.54813 -0.00114 -0.01265 0.04063 0.02815 2.57627
D25 -1.69848 -0.00075 -0.01360 0.05548 0.04213 -1.65635
D26 0.43961 -0.00104 -0.01213 0.02839 0.01644 0.45605
D27 -0.62387 0.00231 -0.00192 0.22748 0.22532 -0.39855
D28 1.41271 0.00270 -0.00287 0.24233 0.23931 1.65202
D29 -2.73238 0.00241 -0.00140 0.21524 0.21361 -2.51877
D30 2.90724 0.00049 -0.00542 0.06659 0.06111 2.96834
D31 0.83385 0.00091 -0.00452 0.04418 0.03967 0.87352
D32 -1.26478 -0.00062 -0.00518 0.05577 0.05063 -1.21415
D33 -2.03447 -0.00142 0.01489 -0.18902 -0.17448 -2.20895
D34 1.12085 -0.00064 0.01517 -0.20147 -0.18571 0.93513
RMS Force 0.001160 0.000300 NO
Input orientation:
---------------------------------------------------------------------
---------------------------------------------------------------------
1 7 0 -1.202916 2.436415 -1.656120
2 1 0 -2.106491 2.057895 -1.318028
3 1 0 -1.350995 2.932222 -2.535582
4 1 0 -0.861904 3.100705 -0.959145
5 7 0 1.625322 1.294035 -2.588701
6 1 0 1.544807 1.890295 -3.411750
7 1 0 2.007363 0.393687 -2.902986
8 1 0 2.283238 1.719755 -1.935534
9 8 0 0.809734 -1.107495 -1.932405
10 6 0 0.374801 -2.181363 -2.609421
11 8 0 0.633971 -3.329479 -2.260830
12 1 0 -0.042015 -2.891233 -4.610889
13 1 0 -1.382523 -1.961862 -3.873858
14 6 0 -0.288742 -2.004793 -4.010753
15 8 0 0.161177 -0.805323 -4.682804
16 1 0 -0.168256 -0.854711 -5.591268
17 78 0 -0.189504 0.658528 -1.793225
18 1 0 -1.833115 -0.548206 -0.400003
19 8 0 -1.968126 0.001285 -1.191647
---------------------------------------------------------------------
1 2 3 4 5
1 N 0.000000
2 H 1.036355 0.000000
3 H 1.020395 1.678588 0.000000
4 H 1.021442 1.662902 1.659141 0.000000
5 N 3.189618 4.015534 3.397784 3.479339 0.000000
6 H 3.306126 4.212332 3.199837 3.643161 1.019519
7 H 4.004160 4.712268 4.225838 4.397630 1.027306
8 H 3.570006 4.445826 3.877858 3.571033 1.020156
9 O 4.084897 4.347588 4.620810 4.631474 2.619782
10 C 4.972106 5.078958 5.397460 5.670369 3.693593
11 O 6.081559 6.117419 6.574532 6.728989 4.739954
12 H 6.201789 6.292763 6.319253 7.064755 4.938191
13 H 4.929042 4.818178 5.073858 5.864825 4.615152
14 C 5.109241 5.201963 5.261049 5.975528 4.070398
15 O 4.640089 4.966090 4.567983 5.492666 3.307007
16 H 5.233299 5.522736 5.007689 6.130499 4.104807
17 Pt 2.051019 2.420512 2.658917 2.666840 2.080924
18 H 3.298930 2.776557 4.111753 3.817124 4.488322
19 O 2.594444 2.065131 3.282896 3.299119 4.066427
6 7 8 9 10
6 H 0.000000
7 H 1.647007 0.000000
8 H 1.659391 1.664490 0.000000
9 O 3.422798 2.151718 3.188192 0.000000
10 C 4.311734 3.063058 4.394881 1.341905 0.000000
11 O 5.422203 4.020017 5.321716 2.252991 1.227540
12 H 5.178702 4.231736 5.815973 3.328885 2.164146
13 H 4.860239 4.240581 5.545197 3.050438 2.176044
14 C 4.346542 3.500279 4.979345 2.516212 1.560512
15 O 3.285783 2.830862 4.292628 2.841941 2.497606
16 H 3.901275 3.676775 5.099224 3.795741 3.308524
17 Pt 2.672960 2.475467 2.694607 2.033884 3.008255
18 H 5.140746 4.679888 4.944276 3.105754 3.524716
19 O 4.564857 4.345937 4.645493 3.081334 3.501905
11 12 13 14 15
11 O 0.000000
12 H 2.484309 0.000000
13 H 2.922068 1.789946 0.000000
14 C 2.380845 1.098550 1.103151 0.000000
15 O 3.529993 2.097017 2.091646 1.446654 0.000000
16 H 4.226093 2.263737 2.376916 1.958376 0.967612
17 Pt 4.098898 4.534511 3.552291 3.467068 3.258145
18 H 4.157484 5.140951 3.777450 4.188587 4.731352
19 O 4.359822 4.875221 3.375075 3.846042 4.168060
16 17 18 19
16 H 0.000000
17 Pt 4.088457 0.000000
18 H 5.460306 2.469561 0.000000
19 O 4.830003 1.989311 0.973071 0.000000
Deg. of freedom 51
---------------------------------------------------------------------
---------------------------------------------------------------------
1 7 0 -2.513319 0.040645 0.740686
2 1 0 -2.498053 1.004771 1.120502
3 1 0 -2.640530 -0.622873 1.505386
4 1 0 -3.311097 -0.033103 0.107080
5 7 0 -0.529349 -1.901158 -0.829959
6 1 0 -0.754493 -2.616809 -0.139618
7 1 0 0.480261 -1.960933 -1.010159
8 1 0 -1.029900 -2.107278 -1.694645
9 8 0 1.188078 0.070902 -0.987067
10 6 0 2.324571 0.394129 -0.350970
11 8 0 3.268186 0.933905 -0.921134
12 1 0 3.662385 -0.275605 1.212755
13 1 0 2.258580 0.662230 1.807487
14 6 0 2.580738 -0.120340 1.099857
15 8 0 1.867848 -1.347609 1.379865
16 1 0 2.201622 -1.676799 2.226330
17 78 0 -0.656237 0.054326 -0.129796
18 1 0 -0.472343 2.515029 -0.030534
19 8 0 -0.679504 1.874651 0.672223
---------------------------------------------------------------------
B after Tr= 0.000000 0.000000 0.000000
Rot= 0.997232 0.072525 -0.007557 0.014566 Ang= 8.53 deg.
AccDes= 0.00D+00
guess.
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
0
0
NFock= 13 Conv=0.28D-08 -V/T= 2.1550
NMatT=0.
-------------------------------------------------------------------
Number Number X Y Z
-------------------------------------------------------------------
1 7 -0.005093849 -0.002539517 0.007034965
2 1 0.000723193 0.000559489 -0.001311978
3 1 -0.000232397 -0.000420018 -0.000000626
4 1 0.000582331 0.000093522 -0.000690978
5 7 -0.000686550 -0.002096037 -0.002205256
6 1 0.000532973 0.000920137 -0.000079239
7 1 0.001603463 0.000033510 0.001095185
8 1 0.000285132 -0.000236488 -0.000029075
9 8 -0.014934092 -0.011260567 -0.001655041
10 6 0.016495658 0.004252183 -0.012451656
11 8 -0.005492422 0.007094246 0.003133697
12 1 0.001945843 -0.000429650 0.003487396
13 1 0.000032820 -0.000462872 0.000991882
14 6 -0.004110171 0.005669990 0.009445025
15 8 0.003022114 -0.001219513 0.003745566
16 1 -0.000425022 0.000351117 0.000508528
17 78 0.005233421 -0.000621331 -0.011569830
18 1 -0.000797909 0.001138840 -0.003203843
19 8 0.001315462 -0.000827042 0.003755279
-------------------------------------------------------------------
Berny optimization.
DE= 1.05D-03 DEPred=-2.51D-03 R=-4.18D-01
Trust test=-4.18D-01 RLast= 6.83D-01 DXMaxT set to 1.50D-01
ITU= -1 1 0 -1 0 -1 -1 1 1 0 1 0 0
R1 1.95843 -0.00128 -0.00144 0.00000 -0.00144 1.95699
R2 1.92827 -0.00018 -0.00017 0.00000 -0.00017 1.92810
R3 1.93025 -0.00020 -0.00003 0.00000 -0.00003 1.93022
R4 3.87586 0.00030 -0.00137 0.00000 -0.00137 3.87450
R5 1.92661 0.00057 0.00053 0.00000 0.00053 1.92714
R6 1.94133 0.00025 0.00054 0.00000 0.00054 1.94187
R7 1.92782 0.00006 0.00045 0.00000 0.00045 1.92827
R8 3.93238 0.00159 -0.00393 0.00000 -0.00393 3.92845
R9 2.53583 -0.02035 -0.02214 0.00000 -0.02214 2.51369
R10 3.84348 -0.00574 -0.01436 0.00000 -0.01436 3.82912
R11 2.31971 -0.00691 -0.00427 0.00000 -0.00427 2.31545
R12 2.94894 -0.01602 -0.02172 0.00000 -0.02172 2.92722
R13 2.07596 -0.00113 -0.00206 0.00000 -0.00206 2.07390
R14 2.08465 0.00009 -0.00118 0.00000 -0.00118 2.08347
R15 2.73378 -0.00190 -0.00338 0.00000 -0.00338 2.73040
R16 1.82852 -0.00034 -0.00039 0.00000 -0.00039 1.82813
R17 3.75925 -0.00042 0.00086 0.00000 0.00086 3.76012
R18 1.83884 -0.00335 -0.00638 0.00000 -0.00638 1.83246
A1 1.90934 -0.00044 0.00025 0.00000 0.00025 1.90959
A2 1.88180 0.00046 0.00228 0.00000 0.00228 1.88407
A3 1.70722 0.00043 0.00196 0.00000 0.00196 1.70918
A4 1.89710 0.00015 -0.00101 0.00000 -0.00101 1.89609
A5 2.02115 -0.00041 -0.00080 0.00000 -0.00079 2.02035
A6 2.03129 -0.00014 -0.00190 0.00000 -0.00190 2.02940
A7 1.87021 0.00001 0.00165 0.00000 0.00165 1.87186
A8 1.90049 -0.00056 -0.00221 0.00000 -0.00221 1.89828
A9 2.00241 0.00077 0.00323 0.00000 0.00323 2.00564
A10 1.89840 -0.00110 -0.00281 0.00000 -0.00281 1.89559
A11 1.74531 0.00133 0.00245 0.00000 0.00245 1.74775
A12 2.03213 -0.00040 -0.00197 0.00000 -0.00197 2.03015
A13 2.17749 -0.01001 -0.01446 0.00000 -0.01446 2.16303
A14 2.13741 0.00267 0.00752 0.00000 0.00888 2.14629
A15 2.09477 -0.01112 -0.00804 0.00000 -0.00669 2.08808
A16 2.03824 0.00932 0.00850 0.00000 0.00986 2.04811
A17 1.87945 -0.00204 -0.01188 0.00000 -0.01186 1.86758
A18 1.89079 0.00141 -0.00375 0.00000 -0.00373 1.88707
A19 1.95923 -0.00727 0.00293 0.00000 0.00294 1.96217
A20 1.89851 0.00080 -0.00074 0.00000 -0.00071 1.89780
A21 1.92347 0.00398 -0.00115 0.00000 -0.00115 1.92232
A22 1.91107 0.00320 0.01379 0.00000 0.01380 1.92487
A23 1.86289 0.00003 0.00030 0.00000 0.00030 1.86318
A24 1.76374 0.00298 0.00408 0.00000 0.00426 1.76800
A25 3.13805 -0.00165 -0.00897 0.00000 -0.00903 3.12902
A26 1.39429 -0.00162 0.00372 0.00000 0.00354 1.39783
A27 1.38019 -0.00190 0.00072 0.00000 0.00090 1.38109
A28 1.74475 0.00043 -0.00913 0.00000 -0.00931 1.73544
A29 1.88445 0.00070 -0.00344 0.00000 -0.00344 1.88102
A30 3.15802 0.00136 0.00780 0.00000 0.00781 3.16583
A31 3.05515 0.00016 0.00175 0.00000 0.00175 3.05690
D1 3.08134 -0.00040 -0.05649 0.00000 -0.05649 3.02485
D2 0.79147 -0.00008 0.02465 0.00000 0.02464 0.81611
D3 0.02619 -0.00056 -0.05824 0.00000 -0.05824 -0.03205
D4 1.05636 0.00002 -0.05766 0.00000 -0.05766 0.99870
D5 -1.23352 0.00033 0.02348 0.00000 0.02348 -1.21004
D6 -1.99879 -0.00015 -0.05941 0.00000 -0.05941 -2.05819
D7 -1.20542 0.00036 -0.05334 0.00000 -0.05334 -1.25875
D8 2.78789 0.00067 0.02780 0.00000 0.02780 2.81569
D9 2.02262 0.00019 -0.05509 0.00000 -0.05508 1.96754
D10 -0.87380 0.00112 -0.02088 0.00000 -0.02097 -0.89477
D11 2.26508 -0.00014 -0.02862 0.00000 -0.02854 2.23654
D12 -2.86809 0.00002 -0.02557 0.00000 -0.02566 -2.89375
D13 0.27079 -0.00124 -0.03332 0.00000 -0.03323 0.23755
D14 1.37470 0.00066 -0.02288 0.00000 -0.02297 1.35173
D15 -1.76960 -0.00060 -0.03062 0.00000 -0.03054 -1.80014
D16 -3.12429 -0.00018 0.09161 0.00000 0.09163 -3.03266
D17 1.18532 -0.00103 0.08781 0.00000 0.08781 1.27313
D18 -0.86168 -0.00002 0.09221 0.00000 0.09222 -0.76947
D19 -2.59005 0.00255 0.13620 0.00000 0.13618 -2.45387
D20 0.72810 -0.00436 0.00106 0.00000 0.00108 0.72918
D21 0.13937 0.00100 0.03561 0.00000 0.03560 0.17497
D22 -2.15102 0.00106 0.11525 0.00000 0.11527 -2.03575
D23 0.90421 0.00127 0.11732 0.00000 0.11731 1.02152
D24 2.57627 0.00256 -0.01822 0.00000 -0.01822 2.55805
D25 -1.65635 0.00315 -0.02727 0.00000 -0.02730 -1.68365
D26 0.45605 0.00351 -0.01064 0.00000 -0.01065 0.44540
D27 -0.39855 -0.00345 -0.14586 0.00000 -0.14584 -0.54439
D28 1.65202 -0.00286 -0.15491 0.00000 -0.15492 1.49710
D29 -2.51877 -0.00250 -0.13828 0.00000 -0.13827 -2.65704
D30 2.96834 -0.00090 -0.03956 0.00000 -0.03954 2.92880
D31 0.87352 0.00377 -0.02568 0.00000 -0.02568 0.84784
D32 -1.21415 -0.00166 -0.03278 0.00000 -0.03279 -1.24694
D33 -2.20895 -0.00069 0.11295 0.00000 0.11303 -2.09592
D34 0.93513 0.00047 0.12022 0.00000 0.12010 1.05524
RMS Force 0.003973 0.000300 NO
Input orientation:
---------------------------------------------------------------------
---------------------------------------------------------------------
1 7 0 -1.222588 2.404142 -1.657808
2 1 0 -2.127176 2.030920 -1.318871
3 1 0 -1.366440 2.888945 -2.543977
4 1 0 -0.881835 3.077113 -0.969107
5 7 0 1.567825 1.227068 -2.669541
6 1 0 1.453279 1.772637 -3.523488
7 1 0 1.951281 0.313150 -2.940953
8 1 0 2.243754 1.697969 -2.067393
9 8 0 0.776475 -1.140859 -1.891415
10 6 0 0.355917 -2.176424 -2.612619
11 8 0 0.443722 -3.336478 -2.228070
12 1 0 0.050165 -2.806356 -4.639415
13 1 0 -1.325388 -1.899573 -3.944514
14 6 0 -0.226701 -1.938083 -4.027968
15 8 0 0.272646 -0.724408 -4.632352
16 1 0 0.020276 -0.753455 -5.565807
17 78 0 -0.207134 0.626466 -1.769318
18 1 0 -1.782125 -0.443643 -0.203508
19 8 0 -1.950131 -0.018775 -1.058825
---------------------------------------------------------------------
1 2 3 4 5
1 N 0.000000
2 H 1.035593 0.000000
3 H 1.020306 1.678038 0.000000
4 H 1.021426 1.663650 1.658453 0.000000
5 N 3.193041 4.015411 3.374539 3.509270 0.000000
6 H 3.322623 4.212684 3.186911 3.698551 1.019800
7 H 4.011503 4.713353 4.218955 4.422015 1.027594
8 H 3.561175 4.447041 3.831326 3.588534 1.020397
9 O 4.076501 4.338108 4.610558 4.625141 2.615109
10 C 4.938110 5.053838 5.350626 5.642058 3.613270
11 O 6.004708 6.020393 6.490946 6.669052 4.720642
12 H 6.136707 6.258280 6.231700 6.996785 4.738376
13 H 4.874583 4.794334 4.989298 5.815255 4.446586
14 C 5.046224 5.167591 5.177011 5.910840 3.883791
15 O 4.568530 4.932559 4.483775 5.404050 3.055876
16 H 5.175673 5.513689 4.931685 6.051175 3.834806
17 Pt 2.050297 2.421148 2.657612 2.664814 2.078847
18 H 3.246221 2.736158 4.093499 3.713810 4.482718
19 O 2.599736 2.073697 3.316807 3.276253 4.064794
6 7 8 9 10
6 H 0.000000
7 H 1.648470 0.000000
8 H 1.658505 1.663241 0.000000
9 O 3.407372 2.143791 3.200440 0.000000
10 C 4.198687 2.975058 4.344206 1.330188 0.000000
11 O 5.366598 4.012571 5.348981 2.246065 1.225281
12 H 4.917438 4.028689 5.631702 3.294375 2.144342
13 H 4.624216 4.079196 5.404134 3.034582 2.162725
14 C 4.104422 3.315608 4.813302 2.491342 1.549020
15 O 2.976358 2.599072 4.041311 2.817802 2.488896
16 H 3.550452 3.428744 4.815832 3.771349 3.295272
17 Pt 2.673535 2.475813 2.691435 2.026285 2.980667
18 H 5.138288 4.690913 4.926284 3.143497 3.657536
19 O 4.568032 4.344375 4.642531 3.063765 3.519600
11 12 13 14 15
11 O 0.000000
12 H 2.500100 0.000000
13 H 2.853179 1.788096 0.000000
14 C 2.375838 1.097461 1.102525 0.000000
15 O 3.554258 2.093813 2.099486 1.444864 0.000000
16 H 4.241675 2.252442 2.398539 1.956857 0.967406
17 Pt 4.042152 4.481955 3.516083 3.417425 3.201876
18 H 4.173936 5.349483 4.040232 4.390808 4.890355
19 O 4.254976 4.959074 3.500701 3.933162 4.267171
16 17 18 19
16 H 0.000000
17 Pt 4.045890 0.000000
18 H 5.665588 2.465257 0.000000
19 O 4.973444 1.989767 0.969694 0.000000
Deg. of freedom 51
---------------------------------------------------------------------
---------------------------------------------------------------------
1 7 0 -2.493716 -0.085314 0.747813
2 1 0 -2.502078 0.834832 1.222908
3 1 0 -2.596683 -0.826185 1.441739
4 1 0 -3.293276 -0.119132 0.113092
5 7 0 -0.417282 -1.840355 -0.926632
6 1 0 -0.580635 -2.603819 -0.270560
7 1 0 0.588555 -1.829020 -1.136664
8 1 0 -0.927792 -2.033560 -1.788757
9 8 0 1.190232 0.221873 -0.970334
10 6 0 2.306616 0.444561 -0.282225
11 8 0 3.198948 1.183976 -0.680123
12 1 0 3.617877 -0.471422 1.145981
13 1 0 2.225316 0.378443 1.877960
14 6 0 2.538564 -0.291930 1.060625
15 8 0 1.818835 -1.542579 1.134797
16 1 0 2.166372 -2.019256 1.901524
17 78 0 -0.645742 0.065090 -0.127452
18 1 0 -0.682914 2.522176 0.069623
19 8 0 -0.750633 1.843460 0.758873
---------------------------------------------------------------------
B after Tr= 0.000000 0.000000 0.000000
Rot= 0.999839 0.016788 -0.002925 0.005535 Ang= 2.05 deg.
B after Tr= 0.000000 0.000000 0.000000
Rot= 0.998390 -0.055799 0.004787 -0.008964 Ang= -6.50 deg.
NFock= 10 Conv=0.63D-08 -V/T= 2.1548
NMatT=0.
-------------------------------------------------------------------
Number Number X Y Z
-------------------------------------------------------------------
1 7 -0.004457603 -0.002132526 0.006160386
2 1 0.000449454 0.000221667 -0.000268880
3 1 -0.000143926 -0.000297093 -0.000012931
4 1 0.000477388 0.000051854 -0.000477035
5 7 0.000743991 -0.000450839 -0.001067308
6 1 0.000285359 0.000182735 -0.000179596
7 1 0.000811477 0.000319504 0.000324710
8 1 0.000072038 0.000001872 0.000024002
9 8 -0.006168931 -0.006611249 0.001036656
10 6 -0.000981455 0.002770310 -0.003080452
11 8 0.001029280 0.003181209 -0.000914507
12 1 0.000787788 -0.000949711 0.001365291
13 1 0.000204586 0.000399231 0.001026274
14 6 0.000507153 0.001139026 0.005918347
15 8 0.001978580 -0.000494597 0.001677003
16 1 -0.000317398 0.000408861 0.000228728
17 78 0.004544433 0.001689893 -0.011914973
18 1 -0.000154083 -0.001593980 -0.000708003
19 8 0.000331869 0.002163835 0.000862287
-------------------------------------------------------------------
Berny optimization.
ITU= 0 -1 1 0 -1 0 -1 -1 1 1 0 1 0 0
Eigenvalues --- 0.00195 0.00229 0.00232 0.00234 0.00253
Eigenvalues --- 0.00365 0.00611 0.00942 0.03121 0.04301
Eigenvalues --- 0.04406 0.04440 0.05742 0.06396 0.06525
Eigenvalues --- 0.07267 0.07884 0.10014 0.11562 0.11817
Eigenvalues --- 0.12423 0.14639 0.15691 0.15850 0.15910
Eigenvalues --- 0.15993 0.15999 0.16036 0.16119 0.17189
Eigenvalues --- 0.19012 0.20113 0.21312 0.21667 0.23137
Eigenvalues --- 0.24937 0.26146 0.31830 0.35069 0.35604
Eigenvalues --- 0.42073 0.42647 0.43051 0.44101 0.44173
Eigenvalues --- 0.44193 0.44247 0.44947 0.55452 0.65575
R1 1.95699 -0.00056 0.00003 0.00112 0.00115 1.95813
R2 1.92810 -0.00014 0.00000 0.00013 0.00014 1.92824
R3 1.93022 -0.00011 0.00000 -0.00006 -0.00006 1.93016
R4 3.87450 0.00020 0.00002 0.00951 0.00954 3.88404
R5 1.92714 0.00021 -0.00001 0.00047 0.00047 1.92761
R6 1.94187 -0.00006 -0.00001 0.00030 0.00029 1.94216
R7 1.92827 0.00006 -0.00001 -0.00008 -0.00009 1.92818
R8 3.92845 0.00204 0.00007 0.00226 0.00233 3.93078
R9 2.51369 -0.00937 0.00039 -0.00173 -0.00135 2.51234
R10 3.82912 -0.00184 0.00025 0.00355 0.00380 3.83293
R11 2.31545 -0.00323 0.00007 0.00053 0.00060 2.31605
R12 2.92722 -0.01033 0.00038 -0.03629 -0.03591 2.89131
R13 2.07390 0.00018 0.00004 0.00149 0.00153 2.07543
R14 2.08347 -0.00010 0.00002 0.00045 0.00047 2.08394
R15 2.73040 -0.00026 0.00006 0.00476 0.00482 2.73522
R16 1.82813 -0.00014 0.00001 0.00004 0.00005 1.82818
R17 3.76012 -0.00029 -0.00002 0.00446 0.00444 3.76456
R18 1.83246 0.00006 0.00011 0.01140 0.01151 1.84396
A1 1.90959 -0.00005 0.00000 -0.00213 -0.00213 1.90746
A2 1.88407 0.00024 -0.00004 0.00071 0.00067 1.88474
A3 1.70918 0.00014 -0.00003 0.00351 0.00347 1.71266
A4 1.89609 0.00014 0.00002 -0.00086 -0.00084 1.89525
A5 2.02035 -0.00019 0.00001 -0.00197 -0.00196 2.01839
A6 2.02940 -0.00023 0.00003 0.00109 0.00112 2.03051
A7 1.87186 -0.00025 -0.00003 0.00232 0.00228 1.87415
A8 1.89828 -0.00018 0.00004 -0.00110 -0.00105 1.89723
A9 2.00564 0.00038 -0.00006 0.00135 0.00130 2.00694
A10 1.89559 -0.00057 0.00005 -0.00339 -0.00336 1.89223
A11 1.74775 0.00089 -0.00004 0.00058 0.00052 1.74827
A12 2.03015 -0.00027 0.00003 0.00027 0.00030 2.03046
A13 2.16303 -0.00509 0.00025 -0.03051 -0.03026 2.13277
A14 2.14629 0.00228 -0.00009 0.01051 0.01023 2.15652
A15 2.08808 -0.00594 0.00018 -0.02624 -0.02625 2.06183
A16 2.04811 0.00365 -0.00011 0.01462 0.01432 2.06242
A17 1.86758 -0.00055 0.00021 0.00793 0.00812 1.87571
A18 1.88707 0.00025 0.00007 -0.00129 -0.00127 1.88580
A19 1.96217 -0.00405 -0.00005 -0.02398 -0.02407 1.93811
A20 1.89780 0.00060 0.00001 0.00810 0.00807 1.90587
A21 1.92232 0.00199 0.00002 0.00314 0.00316 1.92548
A22 1.92487 0.00177 -0.00024 0.00692 0.00658 1.93145
A23 1.86318 0.00038 -0.00001 0.00282 0.00281 1.86600
A24 1.76800 0.00093 -0.00007 0.00024 0.00020 1.76820
A25 3.12902 -0.00104 0.00015 -0.00090 -0.00076 3.12826
A26 1.39783 -0.00097 -0.00007 -0.00454 -0.00461 1.39321
A27 1.38109 -0.00031 -0.00001 0.00082 0.00080 1.38189
A28 1.73544 0.00028 0.00015 0.00357 0.00370 1.73914
A29 1.88102 0.00066 0.00006 0.00810 0.00818 1.88919
A30 3.16583 -0.00004 -0.00014 -0.00431 -0.00441 3.16142
A31 3.05690 0.00018 -0.00003 0.01077 0.01070 3.06760
D1 3.02485 0.00020 0.00099 0.06627 0.06724 3.09208
D2 0.81611 -0.00007 -0.00043 0.01484 0.01441 0.83051
D3 -0.03205 0.00002 0.00102 0.05550 0.05653 0.02449
D4 0.99870 0.00025 0.00101 0.06742 0.06841 1.06711
D5 -1.21004 -0.00002 -0.00041 0.01599 0.01558 -1.19446
D6 -2.05819 0.00007 0.00104 0.05665 0.05771 -2.00049
D7 -1.25875 0.00047 0.00093 0.06965 0.07057 -1.18819
D8 2.81569 0.00020 -0.00049 0.01822 0.01774 2.83343
D9 1.96754 0.00030 0.00096 0.05888 0.05986 2.02740
D10 -0.89477 0.00071 0.00036 0.02938 0.02966 -0.86511
D11 2.23654 -0.00014 0.00050 0.02904 0.02948 2.26602
D12 -2.89375 0.00033 0.00045 0.02576 0.02613 -2.86762
D13 0.23755 -0.00052 0.00059 0.02542 0.02596 0.26351
D14 1.35173 0.00056 0.00040 0.02935 0.02970 1.38143
D15 -1.80014 -0.00029 0.00054 0.02901 0.02952 -1.77062
D16 -3.03266 -0.00038 -0.00160 -0.13936 -0.14080 3.10972
D17 1.27313 -0.00076 -0.00154 -0.14546 -0.14687 1.12626
D18 -0.76947 -0.00053 -0.00161 -0.14088 -0.14244 -0.91190
D19 -2.45387 -0.00090 -0.00239 -0.06969 -0.07207 -2.52594
D20 0.72918 -0.00086 -0.00002 -0.03744 -0.03747 0.69171
D21 0.17497 0.00043 -0.00062 0.11711 0.11648 0.29146
D22 -2.03575 -0.00001 -0.00202 0.06562 0.06362 -1.97212
D23 1.02152 0.00020 -0.00206 0.07636 0.07428 1.09580
D24 2.55805 0.00012 0.00032 0.10259 0.10289 2.66094
D25 -1.68365 0.00067 0.00048 0.11554 0.11599 -1.56766
D26 0.44540 0.00048 0.00019 0.10793 0.10816 0.55356
D27 -0.54439 0.00018 0.00256 0.13308 0.13562 -0.40876
D28 1.49710 0.00073 0.00271 0.14604 0.14872 1.64582
D29 -2.65704 0.00053 0.00242 0.13843 0.14089 -2.51615
D30 2.92880 0.00005 0.00069 0.04690 0.04761 2.97641
D31 0.84784 0.00202 0.00045 0.05037 0.05083 0.89867
D32 -1.24694 -0.00112 0.00057 0.03390 0.03444 -1.21250
D33 -2.09592 -0.00105 -0.00198 -0.17193 -0.17406 -2.26998
D34 1.05524 -0.00026 -0.00211 -0.17158 -0.17387 0.88137
RMS Force 0.002009 0.000300 NO
Input orientation:
---------------------------------------------------------------------
---------------------------------------------------------------------
1 7 0 -1.244690 2.383134 -1.699358
2 1 0 -2.121251 2.031896 -1.272764
3 1 0 -1.455912 2.806867 -2.603243
4 1 0 -0.860735 3.102504 -1.084271
5 7 0 1.540038 1.180134 -2.712399
6 1 0 1.413319 1.721856 -3.567369
7 1 0 1.910853 0.260777 -2.983591
8 1 0 2.233687 1.648005 -2.128397
9 8 0 0.766464 -1.167679 -1.848934
10 6 0 0.344920 -2.181212 -2.598970
11 8 0 0.454308 -3.357335 -2.272069
12 1 0 -0.048398 -2.747530 -4.619030
13 1 0 -1.304377 -1.698677 -3.883309
14 6 0 -0.219291 -1.866539 -3.985908
15 8 0 0.425604 -0.703778 -4.557836
16 1 0 0.139253 -0.648311 -5.480250
17 78 0 -0.221480 0.601957 -1.769265
18 1 0 -1.756291 -0.550297 -0.202616
19 8 0 -1.950198 -0.015414 -0.995368
---------------------------------------------------------------------
1 2 3 4 5
1 N 0.000000
2 H 1.036200 0.000000
3 H 1.020378 1.677328 0.000000
4 H 1.021395 1.664522 1.657984 0.000000
5 N 3.198151 4.025306 3.410849 3.479945 0.000000
6 H 3.315383 4.225462 3.215474 3.639133 1.020046
7 H 4.013865 4.724581 4.238201 4.400515 1.027748
8 H 3.581005 4.454769 3.896355 3.575082 1.020349
9 O 4.083551 4.348351 4.615729 4.633244 2.618437
10 C 4.916240 5.058765 5.303201 5.627217 3.569288
11 O 6.013948 6.056066 6.461889 6.698486 4.686291
12 H 6.023231 6.191699 6.074193 6.883118 4.645956
13 H 4.629729 4.625950 4.686306 5.575193 4.212989
14 C 4.933505 5.116288 5.028093 5.789847 3.741561
15 O 4.526567 4.976152 4.436797 5.311130 2.862992
16 H 5.039852 5.476891 4.770742 5.864573 3.600890
17 Pt 2.055344 2.429068 2.661010 2.670318 2.080081
18 H 3.332715 2.818889 4.138089 3.862938 4.489898
19 O 2.597379 2.073086 3.285552 3.303974 4.069309
6 7 8 9 10
6 H 0.000000
7 H 1.650179 0.000000
8 H 1.658040 1.661319 0.000000
9 O 3.423573 2.153500 3.187306 0.000000
10 C 4.160915 2.926327 4.295553 1.329475 0.000000
11 O 5.328760 3.964659 5.314156 2.251905 1.225600
12 H 4.818508 3.945026 5.543635 3.291407 2.134492
13 H 4.380153 3.871260 5.176668 2.951106 2.145354
14 C 3.964489 3.172952 4.671131 2.454949 1.530016
15 O 2.800055 2.369510 3.834347 2.769394 2.454888
16 H 3.301523 3.193480 4.571065 3.721504 3.270146
17 Pt 2.675803 2.477466 2.692775 2.028297 2.958927
18 H 5.150793 4.673287 4.945815 3.075031 3.580152
19 O 4.576740 4.351670 4.642802 3.071895 3.539744
11 12 13 14 15
11 O 0.000000
12 H 2.476449 0.000000
13 H 2.905204 1.794118 0.000000
14 C 2.369272 1.098268 1.102776 0.000000
15 O 3.502417 2.098891 2.106572 1.447414 0.000000
16 H 4.210760 2.276759 2.395319 1.961044 0.967430
17 Pt 4.047900 4.401157 3.306776 3.317677 3.146394
18 H 4.129025 5.220100 3.882075 4.290473 4.873620
19 O 4.310458 4.920592 3.404507 3.919953 4.336988
16 17 18 19
16 H 0.000000
17 Pt 3.932520 0.000000
18 H 5.608575 2.477443 0.000000
19 O 4.988039 1.992117 0.975784 0.000000
Deg. of freedom 51
---------------------------------------------------------------------
---------------------------------------------------------------------
1 7 0 -2.490516 -0.131037 0.731613
2 1 0 -2.567968 0.821654 1.131728
3 1 0 -2.557531 -0.818523 1.482641
4 1 0 -3.275122 -0.269471 0.092491
5 7 0 -0.332859 -1.847106 -0.889435
6 1 0 -0.502532 -2.604728 -0.227835
7 1 0 0.679112 -1.814423 -1.065825
8 1 0 -0.806020 -2.066462 -1.766426
9 8 0 1.204621 0.271260 -0.959395
10 6 0 2.293360 0.476861 -0.224632
11 8 0 3.229101 1.182700 -0.582788
12 1 0 3.499563 -0.400261 1.302387
13 1 0 1.968371 0.326566 1.890631
14 6 0 2.427142 -0.284682 1.095634
15 8 0 1.788187 -1.580925 1.015042
16 1 0 2.035088 -2.066612 1.814460
17 78 0 -0.635411 0.066021 -0.131053
18 1 0 -0.622762 2.538244 0.029175
19 8 0 -0.827853 1.864253 0.704325
---------------------------------------------------------------------
B after Tr= 0.000000 0.000000 0.000000
Rot= 0.999936 -0.005073 0.009375 -0.003868 Ang= -1.30 deg.
AccDes= 0.00D+00
guess.
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
0
0
NFock= 13 Conv=0.35D-08 -V/T= 2.1548
NMatT=0.
-------------------------------------------------------------------
Number Number X Y Z
-------------------------------------------------------------------
1 7 -0.004549545 -0.002811749 0.007516382
2 1 0.001050070 0.000596544 -0.001044635
3 1 -0.000076149 -0.000503618 0.000026391
4 1 0.000348361 -0.000148102 -0.000520360
5 7 0.001321979 0.000223542 -0.000040810
6 1 0.000561110 -0.000547036 -0.000075068
7 1 0.000256106 0.001093064 -0.000603207
8 1 -0.000322128 0.000464567 0.000444641
9 8 -0.007665325 -0.006795468 0.004352342
10 6 0.006424928 0.001333790 -0.001007680
11 8 -0.000288476 0.003594812 0.001853504
12 1 0.000417662 0.000138748 0.001107101
13 1 0.000013059 0.000885415 -0.000672536
14 6 -0.003101710 0.000776316 0.000079665
15 8 -0.000124073 -0.001899242 -0.000408817
16 1 -0.000151449 0.000009374 0.000048209
17 78 0.004863164 0.002603885 -0.010281982
18 1 -0.001219970 0.002591165 -0.005578599
19 8 0.002242386 -0.001606008 0.004805461
-------------------------------------------------------------------
Berny optimization.
DE= -1.03D-03 DEPred=-1.32D-03 R= 7.84D-01
ITU= 1 0 -1 1 0 -1 0 -1 -1 1 1 0 1 0 0
Eigenvalues --- 0.00162 0.00228 0.00231 0.00235 0.00254
Eigenvalues --- 0.00366 0.00605 0.01144 0.02932 0.04132
Eigenvalues --- 0.04423 0.04488 0.05884 0.06377 0.06478
Eigenvalues --- 0.07246 0.07990 0.10447 0.11640 0.11805
Eigenvalues --- 0.13424 0.14447 0.15781 0.15814 0.15908
Eigenvalues --- 0.15993 0.15998 0.16036 0.16163 0.17070
Eigenvalues --- 0.19679 0.20075 0.21146 0.22389 0.24216
Eigenvalues --- 0.25205 0.30087 0.31518 0.34744 0.35600
Eigenvalues --- 0.42002 0.42679 0.42958 0.44119 0.44174
Eigenvalues --- 0.44176 0.44313 0.47263 0.55439 0.61757
R1 1.95813 -0.00151 -0.00002 -0.00200 -0.00202 1.95612
R2 1.92824 -0.00024 0.00000 -0.00061 -0.00062 1.92762
R3 1.93016 -0.00028 0.00000 -0.00083 -0.00083 1.92932
R4 3.88404 -0.00071 -0.00015 -0.00733 -0.00747 3.87656
R5 1.92761 -0.00030 -0.00001 -0.00080 -0.00080 1.92680
R6 1.94216 -0.00073 0.00000 -0.00115 -0.00115 1.94101
R7 1.92818 0.00025 0.00000 -0.00079 -0.00078 1.92740
R8 3.93078 0.00200 -0.00004 -0.00977 -0.00980 3.92098
R9 2.51234 -0.00524 0.00002 -0.02453 -0.02451 2.48784
R10 3.83293 -0.00075 -0.00006 -0.01305 -0.01311 3.81981
R11 2.31605 -0.00299 -0.00001 0.00250 0.00249 2.31854
R12 2.89131 0.00102 0.00056 -0.01779 -0.01723 2.87408
R13 2.07543 -0.00069 -0.00002 -0.01229 -0.01231 2.06311
R14 2.08394 0.00007 -0.00001 -0.00090 -0.00091 2.08304
R15 2.73522 -0.00147 -0.00007 -0.00066 -0.00073 2.73448
R16 1.82818 0.00001 0.00000 -0.00129 -0.00129 1.82688
R17 3.76456 -0.00149 -0.00007 -0.01190 -0.01197 3.75258
R18 1.84396 -0.00618 -0.00018 -0.00266 -0.00284 1.84113
A1 1.90746 -0.00020 0.00003 -0.00279 -0.00275 1.90471
A2 1.88474 0.00025 -0.00001 0.00598 0.00597 1.89071
A3 1.71266 0.00035 -0.00005 0.00445 0.00440 1.71705
A4 1.89525 0.00030 0.00001 0.00172 0.00172 1.89697
A5 2.01839 -0.00049 0.00003 -0.00567 -0.00565 2.01274
A6 2.03051 -0.00017 -0.00002 -0.00264 -0.00266 2.02785
A7 1.87415 -0.00099 -0.00004 0.00315 0.00306 1.87720
A8 1.89723 0.00008 0.00002 -0.00206 -0.00203 1.89519
A9 2.00694 0.00073 -0.00002 0.00712 0.00709 2.01403
A10 1.89223 -0.00011 0.00005 0.00029 0.00035 1.89258
A11 1.74827 0.00126 -0.00001 0.00410 0.00406 1.75234
A12 2.03046 -0.00098 0.00000 -0.01122 -0.01121 2.01925
A13 2.13277 0.00330 0.00047 0.02823 0.02870 2.16147
A14 2.15652 -0.00528 -0.00016 -0.00707 -0.00867 2.14785
A15 2.06183 0.00499 0.00041 -0.00280 -0.00384 2.05799
A16 2.06242 0.00046 -0.00022 0.01632 0.01464 2.07706
A17 1.87571 -0.00154 -0.00013 -0.00705 -0.00722 1.86848
A18 1.88580 0.00094 0.00002 0.00439 0.00443 1.89023
A19 1.93811 0.00127 0.00037 -0.01212 -0.01177 1.92633
A20 1.90587 0.00041 -0.00013 0.00735 0.00722 1.91309
A21 1.92548 -0.00044 -0.00005 0.00027 0.00013 1.92561
A22 1.93145 -0.00064 -0.00010 0.00711 0.00701 1.93846
A23 1.86600 -0.00012 -0.00004 0.00798 0.00794 1.87394
A24 1.76820 -0.00039 0.00000 0.00561 0.00589 1.77409
A25 3.12826 -0.00226 0.00001 -0.01257 -0.01269 3.11557
A26 1.39321 -0.00092 0.00007 -0.01212 -0.01229 1.38092
A27 1.38189 0.00184 -0.00001 0.00295 0.00322 1.38511
A28 1.73914 -0.00065 -0.00006 0.00300 0.00272 1.74187
A29 1.88919 0.00003 -0.00013 0.00111 0.00099 1.89019
A30 3.16142 -0.00131 0.00007 -0.00651 -0.00640 3.15501
A31 3.06760 0.00059 -0.00017 0.00968 0.00949 3.07709
D1 3.09208 0.00039 -0.00105 0.04600 0.04494 3.13703
D2 0.83051 -0.00066 -0.00022 -0.00562 -0.00584 0.82467
D3 0.02449 -0.00019 -0.00088 0.03632 0.03545 0.05993
D4 1.06711 0.00061 -0.00106 0.04883 0.04776 1.11487
D5 -1.19446 -0.00045 -0.00024 -0.00279 -0.00302 -1.19748
D6 -2.00049 0.00002 -0.00090 0.03915 0.03827 -1.96222
D7 -1.18819 0.00084 -0.00110 0.05476 0.05365 -1.13454
D8 2.83343 -0.00022 -0.00028 0.00315 0.00287 2.83629
D9 2.02740 0.00025 -0.00093 0.04508 0.04415 2.07155
D10 -0.86511 0.00087 -0.00046 0.02483 0.02417 -0.84094
D11 2.26602 -0.00089 -0.00046 0.01542 0.01511 2.28113
D12 -2.86762 0.00098 -0.00041 0.01575 0.01513 -2.85249
D13 0.26351 -0.00077 -0.00040 0.00634 0.00607 0.26958
D14 1.38143 0.00074 -0.00046 0.01778 0.01713 1.39856
D15 -1.77062 -0.00101 -0.00046 0.00837 0.00806 -1.76256
D16 3.10972 0.00007 0.00219 -0.11863 -0.11633 2.99340
D17 1.12626 -0.00006 0.00228 -0.13012 -0.12781 0.99845
D18 -0.91190 -0.00062 0.00222 -0.12845 -0.12619 -1.03809
D19 -2.52594 0.00098 0.00112 -0.02666 -0.02606 -2.55200
D20 0.69171 -0.00172 0.00058 -0.12900 -0.12789 0.56382
D21 0.29146 -0.00094 -0.00181 0.01420 0.01238 0.30383
D22 -1.97212 -0.00232 -0.00099 -0.03923 -0.04017 -2.01229
D23 1.09580 -0.00170 -0.00116 -0.02932 -0.03051 1.06529
D24 2.66094 0.00150 -0.00160 0.16678 0.16539 2.82634
D25 -1.56766 0.00166 -0.00180 0.17398 0.17234 -1.39532
D26 0.55356 0.00226 -0.00168 0.17813 0.17658 0.73014
D27 -0.40876 -0.00078 -0.00211 0.07105 0.06881 -0.33995
D28 1.64582 -0.00063 -0.00231 0.07824 0.07576 1.72158
D29 -2.51615 -0.00002 -0.00219 0.08240 0.08000 -2.43615
D30 2.97641 -0.00091 -0.00074 0.03555 0.03483 3.01124
D31 0.89867 0.00049 -0.00079 0.05188 0.05109 0.94976
D32 -1.21250 0.00069 -0.00054 0.03780 0.03724 -1.17526
D33 -2.26998 -0.00138 0.00271 -0.14750 -0.14474 -2.41472
D34 0.88137 0.00026 0.00270 -0.13868 -0.13622 0.74515
RMS Force 0.001590 0.000300 NO
Input orientation:
---------------------------------------------------------------------
---------------------------------------------------------------------
1 7 0 -1.242488 2.373026 -1.729164
2 1 0 -2.116479 2.012863 -1.307357
3 1 0 -1.455451 2.788459 -2.636120
4 1 0 -0.865897 3.098457 -1.117382
5 7 0 1.597683 1.221171 -2.645009
6 1 0 1.511152 1.798695 -3.480835
7 1 0 1.984406 0.314437 -2.933613
8 1 0 2.259379 1.666437 -2.009273
9 8 0 0.796243 -1.149007 -1.881855
10 6 0 0.416854 -2.168331 -2.623632
11 8 0 0.578414 -3.337305 -2.287878
12 1 0 -0.225392 -2.775595 -4.546612
13 1 0 -1.337595 -1.633061 -3.726575
14 6 0 -0.282398 -1.869197 -3.940709
15 8 0 0.369449 -0.769491 -4.618662
16 1 0 -0.029828 -0.693854 -5.495847
17 78 0 -0.194333 0.610883 -1.795648
18 1 0 -1.774620 -0.668786 -0.391141
19 8 0 -1.943274 -0.019445 -1.097638
---------------------------------------------------------------------
1 2 3 4 5
1 N 0.000000
2 H 1.035132 0.000000
3 H 1.020052 1.674550 0.000000
4 H 1.020954 1.666901 1.658384 0.000000
5 N 3.198767 4.026299 3.431923 3.453559 0.000000
6 H 3.313720 4.234333 3.239430 3.595226 1.019621
7 H 4.012647 4.727221 4.247576 4.378777 1.027139
8 H 3.583407 4.445315 3.930882 3.551548 1.019934
9 O 4.072402 4.337214 4.598117 4.624725 2.615808
10 C 4.917054 5.062879 5.298628 5.626126 3.589365
11 O 6.019612 6.070269 6.463967 6.698890 4.684672
12 H 5.956576 6.082624 6.010135 6.831862 4.786840
13 H 4.477435 4.444326 4.555526 5.423803 4.234652
14 C 4.879463 5.036744 4.977124 5.743625 3.842384
15 O 4.563217 4.988594 4.463154 5.361535 3.060490
16 H 5.006416 5.405912 4.726198 5.852485 3.800446
17 Pt 2.051389 2.428708 2.653045 2.664407 2.074894
18 H 3.365426 2.854393 4.134531 3.942756 4.474850
19 O 2.571739 2.050428 3.238707 3.298854 4.058553
6 7 8 9 10
6 H 0.000000
7 H 1.651195 0.000000
8 H 1.656150 1.660699 0.000000
9 O 3.428816 2.158609 3.175489 0.000000
10 C 4.203520 2.952532 4.298579 1.316507 0.000000
11 O 5.354590 3.965981 5.285896 2.236281 1.226920
12 H 5.007553 4.127138 5.687163 3.284883 2.116389
13 H 4.466843 3.931568 5.174363 2.861916 2.140348
14 C 4.108739 3.304679 4.763590 2.433315 1.520897
15 O 3.032113 2.573397 4.039120 2.795764 2.437037
16 H 3.556359 3.411573 4.792457 3.735036 3.259330
17 Pt 2.675711 2.475833 2.679652 2.021358 2.963636
18 H 5.141105 4.643400 4.934042 3.010345 3.469180
19 O 4.573654 4.348442 4.619044 3.065267 3.537877
11 12 13 14 15
11 O 0.000000
12 H 2.462418 0.000000
13 H 2.940304 1.792997 0.000000
14 C 2.372380 1.091753 1.102295 0.000000
15 O 3.474175 2.093677 2.110823 1.447025 0.000000
16 H 4.201054 2.296288 2.392214 1.965624 0.966745
17 Pt 4.053100 4.363141 3.173454 3.280220 3.192599
18 H 4.031795 4.909856 3.499419 4.033255 4.741214
19 O 4.334026 4.737394 3.143551 3.776658 4.278886
16 17 18 19
16 H 0.000000
17 Pt 3.926942 0.000000
18 H 5.394715 2.471336 0.000000
19 O 4.843588 1.985781 0.974283 0.000000
Deg. of freedom 51
---------------------------------------------------------------------
---------------------------------------------------------------------
1 7 0 -2.481739 -0.039485 0.750714
2 1 0 -2.536257 0.935497 1.094133
3 1 0 -2.551371 -0.677561 1.543504
4 1 0 -3.273002 -0.204966 0.127122
5 7 0 -0.415060 -1.872596 -0.861941
6 1 0 -0.625854 -2.616055 -0.196764
7 1 0 0.596929 -1.891012 -1.036739
8 1 0 -0.897405 -2.073651 -1.737832
9 8 0 1.203726 0.179414 -0.967975
10 6 0 2.306120 0.394918 -0.281334
11 8 0 3.254971 1.035592 -0.722410
12 1 0 3.436080 -0.171680 1.416093
13 1 0 1.832883 0.532637 1.801494
14 6 0 2.381211 -0.153359 1.135311
15 8 0 1.823373 -1.487443 1.189320
16 1 0 1.999397 -1.838304 2.072784
17 78 0 -0.634861 0.058967 -0.136724
18 1 0 -0.423101 2.516992 0.007391
19 8 0 -0.767765 1.875428 0.654561
---------------------------------------------------------------------
B after Tr= 0.000000 0.000000 0.000000
Rot= 0.999413 0.033425 -0.001716 0.007262 Ang= 3.93 deg.
AccDes= 0.00D+00
guess.
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
0
0
NFock= 12 Conv=0.92D-08 -V/T= 2.1546
NMatT=0.
-------------------------------------------------------------------
Number Number X Y Z
-------------------------------------------------------------------
1 7 -0.003530466 -0.001576880 0.007437503
2 1 0.000739073 0.000708873 -0.000685168
3 1 0.000061199 -0.000271700 -0.000219558
4 1 -0.000301323 0.000387561 -0.000269048
5 7 0.000945289 -0.000184155 -0.001506747
6 1 0.000396253 -0.000176207 -0.000497699
7 1 0.001017244 0.000614770 -0.000166784
8 1 0.000441242 0.000183233 0.000384004
9 8 0.001161584 0.000486135 0.009834341
10 6 -0.006387555 -0.004525622 0.002618615
11 8 0.003219696 0.001899163 -0.001096272
12 1 -0.000049417 -0.002999545 -0.002406138
13 1 0.000039115 0.001319809 -0.000020956
14 6 -0.000406257 0.001641849 -0.003263049
15 8 0.000379719 0.000222979 0.001274549
16 1 -0.000592161 -0.000210470 -0.000160537
17 78 0.003740438 0.003314932 -0.011490331
18 1 -0.001458086 0.003015219 -0.003816647
19 8 0.000584412 -0.003849942 0.004049922
-------------------------------------------------------------------
Berny optimization.
DE= -6.89D-04 DEPred=-1.17D-03 R= 5.88D-01
ITU= 1 1 0 -1 1 0 -1 0 -1 -1 1 1 0 1 0 0
Eigenvalues --- 0.00163 0.00228 0.00231 0.00237 0.00257
Eigenvalues --- 0.00367 0.00602 0.01214 0.04091 0.04387
Eigenvalues --- 0.04464 0.04532 0.06189 0.06389 0.06463
Eigenvalues --- 0.07304 0.08178 0.10287 0.11652 0.11811
Eigenvalues --- 0.12983 0.14423 0.15861 0.15872 0.15967
Eigenvalues --- 0.15997 0.15998 0.16035 0.16184 0.17168
Eigenvalues --- 0.19626 0.20366 0.21415 0.22489 0.24177
Eigenvalues --- 0.24654 0.29238 0.33193 0.35422 0.35616
Eigenvalues --- 0.42539 0.42643 0.43097 0.43902 0.44171
Eigenvalues --- 0.44177 0.44303 0.44665 0.55439 0.61856
R1 1.95612 -0.00115 0.00040 -0.00351 -0.00311 1.95301
R2 1.92762 0.00006 0.00012 -0.00013 -0.00001 1.92761
R3 1.92932 0.00001 0.00017 -0.00045 -0.00029 1.92904
R4 3.87656 0.00109 0.00150 0.00689 0.00839 3.88495
R5 1.92680 0.00028 0.00016 0.00006 0.00023 1.92703
R6 1.94101 -0.00011 0.00023 -0.00114 -0.00091 1.94010
R7 1.92740 0.00060 0.00016 0.00079 0.00094 1.92834
R8 3.92098 0.00329 0.00196 0.01005 0.01201 3.93299
R9 2.48784 0.00488 0.00491 0.00352 0.00843 2.49626
R10 3.81981 0.00027 0.00263 0.00166 0.00429 3.82410
R11 2.31854 -0.00169 -0.00050 -0.00134 -0.00184 2.31670
R12 2.87408 0.00429 0.00345 0.00994 0.01339 2.88747
R13 2.06311 0.00382 0.00247 0.00348 0.00594 2.06906
R14 2.08304 0.00025 0.00018 0.00056 0.00074 2.08378
R15 2.73448 -0.00060 0.00015 -0.00130 -0.00115 2.73333
R16 1.82688 0.00038 0.00026 0.00036 0.00062 1.82750
R17 3.75258 0.00111 0.00240 -0.00264 -0.00024 3.75234
R18 1.84113 -0.00502 0.00057 -0.00809 -0.00752 1.83360
A1 1.90471 -0.00017 0.00055 -0.00390 -0.00335 1.90136
A2 1.89071 -0.00027 -0.00120 0.00330 0.00208 1.89279
A3 1.71705 0.00050 -0.00088 0.00609 0.00520 1.72225
A4 1.89697 -0.00012 -0.00034 -0.00040 -0.00074 1.89622
A5 2.01274 -0.00077 0.00113 -0.00668 -0.00555 2.00720
A6 2.02785 0.00083 0.00053 0.00237 0.00289 2.03074
A7 1.87720 -0.00078 -0.00061 -0.00362 -0.00426 1.87295
A8 1.89519 -0.00014 0.00041 -0.00162 -0.00122 1.89398
A9 2.01403 0.00041 -0.00142 0.00449 0.00306 2.01710
A10 1.89258 -0.00072 -0.00007 -0.00355 -0.00360 1.88898
A11 1.75234 0.00150 -0.00081 0.01121 0.01040 1.76273
A12 2.01925 -0.00031 0.00225 -0.00652 -0.00427 2.01498
A13 2.16147 -0.00192 -0.00575 0.00953 0.00378 2.16525
A14 2.14785 -0.00147 0.00174 -0.01576 -0.01399 2.13387
A15 2.05799 0.00051 0.00077 0.00959 0.01039 2.06838
A16 2.07706 0.00102 -0.00293 0.00666 0.00376 2.08083
A17 1.86848 0.00101 0.00145 -0.00062 0.00082 1.86931
A18 1.89023 0.00029 -0.00089 0.00459 0.00367 1.89389
A19 1.92633 -0.00111 0.00236 -0.00850 -0.00615 1.92018
A20 1.91309 0.00019 -0.00145 0.00902 0.00756 1.92065
A21 1.92561 0.00030 -0.00003 0.00105 0.00104 1.92665
A22 1.93846 -0.00062 -0.00141 -0.00520 -0.00661 1.93185
A23 1.87394 -0.00089 -0.00159 -0.00199 -0.00358 1.87035
A24 1.77409 0.00030 -0.00118 0.00304 0.00196 1.77605
A25 3.11557 -0.00089 0.00254 -0.01312 -0.01064 3.10493
A26 1.38092 0.00007 0.00246 -0.01010 -0.00774 1.37318
A27 1.38511 0.00030 -0.00064 0.00671 0.00617 1.39128
A28 1.74187 -0.00073 -0.00055 -0.00011 -0.00075 1.74112
A29 1.89019 0.00105 -0.00020 0.00716 0.00696 1.89714
A30 3.15501 0.00037 0.00128 -0.00706 -0.00578 3.14923
A31 3.07709 -0.00039 -0.00190 0.00458 0.00268 3.07977
D1 3.13703 -0.00030 -0.00900 0.02658 0.01757 -3.12858
D2 0.82467 -0.00029 0.00117 -0.01773 -0.01657 0.80810
D3 0.05993 0.00009 -0.00710 0.02201 0.01489 0.07483
D4 1.11487 -0.00010 -0.00957 0.03015 0.02059 1.13546
D5 -1.19748 -0.00009 0.00061 -0.01416 -0.01356 -1.21104
D6 -1.96222 0.00029 -0.00767 0.02558 0.01791 -1.94431
D7 -1.13454 0.00001 -0.01075 0.03515 0.02441 -1.11012
D8 2.83629 0.00003 -0.00057 -0.00916 -0.00973 2.82657
D9 2.07155 0.00041 -0.00885 0.03058 0.02174 2.09329
D10 -0.84094 0.00037 -0.00484 -0.01166 -0.01656 -0.85750
D11 2.28113 -0.00030 -0.00303 -0.02069 -0.02364 2.25749
D12 -2.85249 0.00020 -0.00303 -0.01614 -0.01924 -2.87173
D13 0.26958 -0.00047 -0.00122 -0.02517 -0.02631 0.24326
D14 1.39856 0.00025 -0.00343 -0.01605 -0.01955 1.37901
D15 -1.76256 -0.00042 -0.00162 -0.02508 -0.02662 -1.78918
D16 2.99340 -0.00026 0.02330 -0.09010 -0.06680 2.92660
D17 0.99845 -0.00024 0.02560 -0.09623 -0.07066 0.92779
D18 -1.03809 -0.00017 0.02528 -0.09813 -0.07283 -1.11092
D19 -2.55200 -0.00236 0.00522 -0.14423 -0.13873 -2.69073
D20 0.56382 0.00034 0.02562 -0.12197 -0.09663 0.46719
D21 0.30383 0.00033 -0.00248 0.08018 0.07768 0.38151
D22 -2.01229 0.00022 0.00805 0.03416 0.04222 -1.97007
D23 1.06529 -0.00015 0.00611 0.03883 0.04494 1.11023
D24 2.82634 -0.00129 -0.03313 0.07678 0.04354 2.86988
D25 -1.39532 -0.00037 -0.03452 0.08947 0.05486 -1.34046
D26 0.73014 -0.00164 -0.03537 0.08074 0.04527 0.77542
D27 -0.33995 0.00126 -0.01378 0.09777 0.08407 -0.25589
D28 1.72158 0.00218 -0.01518 0.11045 0.09538 1.81696
D29 -2.43615 0.00091 -0.01603 0.10172 0.08580 -2.35035
D30 3.01124 0.00064 -0.00698 0.04027 0.03327 3.04451
D31 0.94976 -0.00011 -0.01023 0.04565 0.03541 0.98516
D32 -1.17526 -0.00013 -0.00746 0.03701 0.02958 -1.14568
D33 -2.41472 -0.00029 0.02900 -0.08152 -0.05244 -2.46716
D34 0.74515 0.00033 0.02729 -0.07306 -0.04583 0.69932
RMS Force 0.001294 0.000300 NO
Input orientation:
---------------------------------------------------------------------
---------------------------------------------------------------------
1 7 0 -1.242563 2.372656 -1.754171
2 1 0 -2.116851 2.023689 -1.327628
3 1 0 -1.455564 2.766621 -2.670642
4 1 0 -0.866324 3.112733 -1.160228
5 7 0 1.622039 1.211560 -2.619087
6 1 0 1.552609 1.769511 -3.469816
7 1 0 2.029669 0.306132 -2.879977
8 1 0 2.264055 1.677664 -1.977334
9 8 0 0.787678 -1.163520 -1.853926
10 6 0 0.439444 -2.173061 -2.631429
11 8 0 0.709058 -3.336278 -2.353620
12 1 0 -0.253799 -2.771171 -4.549566
13 1 0 -1.356764 -1.640362 -3.685204
14 6 0 -0.306401 -1.869899 -3.930096
15 8 0 0.315385 -0.754528 -4.609397
16 1 0 -0.130150 -0.655321 -5.461971
17 78 0 -0.189150 0.607599 -1.790581
18 1 0 -1.804920 -0.679443 -0.429533
19 8 0 -1.951623 -0.004225 -1.110741
---------------------------------------------------------------------
1 2 3 4 5
1 N 0.000000
2 H 1.033487 0.000000
3 H 1.020047 1.671208 0.000000
4 H 1.020803 1.666691 1.657815 0.000000
5 N 3.209700 4.038158 3.448553 3.454660 0.000000
6 H 3.334698 4.256584 3.268335 3.604119 1.019740
7 H 4.030567 4.749044 4.271380 4.384213 1.026658
8 H 3.581786 4.442318 3.937267 3.539259 1.020433
9 O 4.078771 4.344143 4.598388 4.637163 2.631090
10 C 4.925675 5.084019 5.290846 5.639954 3.585295
11 O 6.063010 6.145541 6.483168 6.745054 4.646163
12 H 5.937242 6.069805 5.970070 6.817854 4.807043
13 H 4.454912 4.422801 4.523339 5.404438 4.259499
14 C 4.859046 5.021016 4.940053 5.728203 3.864326
15 O 4.512073 4.940068 4.392440 5.314971 3.087747
16 H 4.914661 5.311955 4.610632 5.765863 3.825886
17 Pt 2.055829 2.436323 2.653241 2.670507 2.081249
18 H 3.374347 2.865449 4.125528 3.974353 4.484873
19 O 2.562486 2.046162 3.218223 3.300872 4.065009
6 7 8 9 10
6 H 0.000000
7 H 1.648324 0.000000
8 H 1.655926 1.658553 0.000000
9 O 3.434951 2.180643 3.204254 0.000000
10 C 4.181614 2.955840 4.311047 1.320965 0.000000
11 O 5.294011 3.910015 5.263004 2.230863 1.225946
12 H 5.004674 4.179898 5.722595 3.306915 2.125458
13 H 4.487547 3.988128 5.199658 2.859998 2.149552
14 C 4.112552 3.360816 4.796428 2.450808 1.527981
15 O 3.033173 2.656062 4.079292 2.825413 2.437208
16 H 3.560923 3.500844 4.828843 3.757481 3.261892
17 Pt 2.683950 2.490146 2.682933 2.023628 2.972242
18 H 5.149145 4.656191 4.950576 2.997464 3.480863
19 O 4.581595 4.367746 4.620787 3.065951 3.568408
11 12 13 14 15
11 O 0.000000
12 H 2.463456 0.000000
13 H 2.986113 1.800662 0.000000
14 C 2.380483 1.094898 1.102689 0.000000
15 O 3.450933 2.096282 2.105925 1.446416 0.000000
16 H 4.189708 2.307508 2.373139 1.962882 0.967071
17 Pt 4.083865 4.362598 3.163265 3.275556 3.171068
18 H 4.132913 4.874010 3.423974 3.989572 4.687494
19 O 4.441457 4.729071 3.107838 3.759822 4.235903
16 17 18 19
16 H 0.000000
17 Pt 3.882982 0.000000
18 H 5.303854 2.473791 0.000000
19 O 4.761816 1.985654 0.970301 0.000000
Deg. of freedom 51
---------------------------------------------------------------------
---------------------------------------------------------------------
1 7 0 -2.479821 -0.043602 0.755674
2 1 0 -2.553386 0.938222 1.069850
3 1 0 -2.529649 -0.656315 1.569675
4 1 0 -3.271802 -0.247493 0.144745
5 7 0 -0.397726 -1.889593 -0.844128
6 1 0 -0.582565 -2.627002 -0.164473
7 1 0 0.609013 -1.904449 -1.044831
8 1 0 -0.898275 -2.109990 -1.705614
9 8 0 1.207384 0.191234 -0.972258
10 6 0 2.316447 0.384313 -0.281136
11 8 0 3.309826 0.909617 -0.771234
12 1 0 3.413541 -0.098558 1.474083
13 1 0 1.799804 0.635104 1.790279
14 6 0 2.361157 -0.085194 1.172237
15 8 0 1.788350 -1.408741 1.282851
16 1 0 1.917392 -1.700156 2.195896
17 78 0 -0.634512 0.056375 -0.145031
18 1 0 -0.421095 2.517352 -0.012038
19 8 0 -0.794790 1.882104 0.619069
---------------------------------------------------------------------
B after Tr= 0.000000 0.000000 0.000000
Rot= 0.999860 0.016358 0.003605 0.000505 Ang= 1.92 deg.
AccDes= 0.00D+00
guess.
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
0
0
NFock= 12 Conv=0.70D-08 -V/T= 2.1547
NMatT=0.
-------------------------------------------------------------------
Number Number X Y Z
-------------------------------------------------------------------
1 7 -0.001865993 -0.001039834 0.006686935
2 1 0.000275426 0.000105950 -0.000206293
3 1 0.000220022 -0.000205337 -0.000272231
4 1 -0.000415061 0.000461661 -0.000155894
5 7 0.000514296 -0.000640794 -0.000614206
6 1 -0.000103883 -0.000110219 -0.000415049
7 1 0.000779989 0.000282506 0.000241110
8 1 0.000242178 0.000031321 0.000085987
9 8 -0.002426417 0.000449791 0.006622728
10 6 -0.000277060 -0.001560434 0.000362959
11 8 0.000655280 0.000280103 -0.000464690
12 1 -0.000124048 -0.001300148 -0.000783316
13 1 0.000085133 0.000603963 -0.000108331
14 6 -0.000780123 0.001411622 0.000104463
15 8 0.000656405 -0.000109722 0.000572254
16 1 -0.000311549 -0.000006840 -0.000007289
17 78 0.003487280 0.002570647 -0.011855742
18 1 -0.000574160 0.000845202 -0.001140351
19 8 -0.000037715 -0.002069437 0.001346958
-------------------------------------------------------------------
Berny optimization.
Mixed Optimization -- En-DIIS/RFO-DIIS
DE= -6.54D-04 DEPred=-5.41D-04 R= 1.21D+00
TightC=F SS= 1.41D+00 RLast= 3.15D-01 DXNew= 7.1352D-01 9.4525D-01
Trust test= 1.21D+00 RLast= 3.15D-01 DXMaxT set to 7.14D-01
ITU= 1 1 1 0 -1 1 0 -1 0 -1 -1 1 1 0 1 0 0
Eigenvalues --- 0.00109 0.00227 0.00232 0.00238 0.00254
Eigenvalues --- 0.00413 0.00600 0.01223 0.04091 0.04428
Eigenvalues --- 0.04470 0.04539 0.06260 0.06415 0.06494
Eigenvalues --- 0.07239 0.08170 0.10280 0.11632 0.12034
Eigenvalues --- 0.13131 0.14369 0.15632 0.15895 0.15959
Eigenvalues --- 0.15992 0.15999 0.16065 0.16193 0.17092
Eigenvalues --- 0.19623 0.20581 0.21034 0.22376 0.24391
Eigenvalues --- 0.24829 0.29867 0.31005 0.34789 0.35604
Eigenvalues --- 0.42595 0.42669 0.43442 0.44106 0.44171
Eigenvalues --- 0.44175 0.44418 0.46169 0.55446 0.60831
R1 1.95301 -0.00034 -0.00190 -0.00096 -0.00286 1.95015
R2 1.92761 0.00011 -0.00001 0.00030 0.00029 1.92791
R3 1.92904 0.00009 -0.00017 -0.00006 -0.00023 1.92880
R4 3.88495 0.00043 0.00514 0.00339 0.00853 3.89349
R5 1.92703 0.00030 0.00014 0.00028 0.00042 1.92745
R6 1.94010 -0.00001 -0.00056 -0.00064 -0.00119 1.93891
R7 1.92834 0.00022 0.00058 0.00038 0.00096 1.92930
R8 3.93299 0.00140 0.00736 -0.00048 0.00688 3.93987
R9 2.49626 0.00073 0.00516 0.00465 0.00982 2.50608
R10 3.82410 -0.00121 0.00263 -0.00741 -0.00478 3.81932
R11 2.31670 -0.00023 -0.00113 0.00178 0.00065 2.31735
R12 2.88747 0.00055 0.00820 0.00485 0.01305 2.90051
R13 2.06906 0.00151 0.00364 -0.00078 0.00286 2.07192
R14 2.08378 0.00002 0.00046 0.00001 0.00046 2.08424
R15 2.73333 -0.00020 -0.00070 0.00191 0.00120 2.73454
R16 1.82750 0.00015 0.00038 0.00013 0.00050 1.82800
R17 3.75234 0.00099 -0.00015 0.00548 0.00533 3.75767
R18 1.83360 -0.00147 -0.00461 -0.00053 -0.00514 1.82846
A1 1.90136 0.00014 -0.00205 -0.00339 -0.00544 1.89592
A2 1.89279 -0.00019 0.00127 0.00106 0.00222 1.89501
A3 1.72225 -0.00004 0.00319 0.00256 0.00568 1.72794
A4 1.89622 -0.00016 -0.00046 -0.00064 -0.00107 1.89516
A5 2.00720 -0.00079 -0.00340 -0.01025 -0.01363 1.99357
A6 2.03074 0.00104 0.00177 0.01066 0.01241 2.04315
A7 1.87295 -0.00021 -0.00261 0.00028 -0.00237 1.87058
A8 1.89398 0.00004 -0.00075 0.00065 -0.00012 1.89386
A9 2.01710 -0.00025 0.00188 -0.00120 0.00065 2.01774
A10 1.88898 -0.00054 -0.00221 -0.00417 -0.00634 1.88265
A11 1.76273 0.00094 0.00637 0.00652 0.01289 1.77563
A12 2.01498 0.00002 -0.00261 -0.00192 -0.00453 2.01044
A13 2.16525 -0.00247 0.00232 -0.02258 -0.02026 2.14498
A14 2.13387 0.00106 -0.00857 0.00206 -0.00677 2.12709
A15 2.06838 -0.00208 0.00637 -0.01436 -0.00826 2.06012
A16 2.08083 0.00101 0.00230 0.01226 0.01428 2.09511
A17 1.86931 0.00041 0.00051 0.00866 0.00910 1.87841
A18 1.89389 0.00040 0.00225 0.00508 0.00720 1.90109
A19 1.92018 -0.00115 -0.00377 -0.01383 -0.01762 1.90256
A20 1.92065 0.00001 0.00463 0.00573 0.01027 1.93092
A21 1.92665 0.00034 0.00064 -0.00170 -0.00102 1.92563
A22 1.93185 0.00000 -0.00405 -0.00351 -0.00757 1.92429
A23 1.87035 -0.00034 -0.00220 0.00027 -0.00192 1.86843
A24 1.77605 0.00043 0.00120 0.00470 0.00651 1.78256
A25 3.10493 -0.00016 -0.00652 -0.00417 -0.01117 3.09376
A26 1.37318 0.00085 -0.00474 0.00306 -0.00228 1.37090
A27 1.39128 -0.00032 0.00378 0.00115 0.00556 1.39684
A28 1.74112 -0.00097 -0.00046 -0.00883 -0.00984 1.73127
A29 1.89714 0.00061 0.00426 0.00981 0.01407 1.91122
A30 3.14923 0.00128 -0.00354 0.00776 0.00423 3.15346
A31 3.07977 -0.00031 0.00164 0.00273 0.00436 3.08413
D1 -3.12858 -0.00021 0.01077 0.03150 0.04224 -3.08635
D2 0.80810 -0.00028 -0.01015 -0.08038 -0.09056 0.71754
D3 0.07483 0.00010 0.00913 0.02877 0.03787 0.11270
D4 1.13546 -0.00004 0.01261 0.03800 0.05060 1.18606
D5 -1.21104 -0.00011 -0.00830 -0.07388 -0.08220 -1.29323
D6 -1.94431 0.00027 0.01097 0.03527 0.04624 -1.89807
D7 -1.11012 -0.00004 0.01496 0.03870 0.05369 -1.05643
D8 2.82657 -0.00011 -0.00596 -0.07318 -0.07911 2.74745
D9 2.09329 0.00027 0.01332 0.03596 0.04933 2.14262
D10 -0.85750 0.00006 -0.01015 -0.06813 -0.07885 -0.93635
D11 2.25749 -0.00005 -0.01448 -0.06823 -0.08211 2.17539
D12 -2.87173 -0.00016 -0.01179 -0.07199 -0.08439 -2.95612
D13 0.24326 -0.00027 -0.01612 -0.07210 -0.08765 0.15561
D14 1.37901 -0.00012 -0.01198 -0.07023 -0.08282 1.29619
D15 -1.78918 -0.00023 -0.01631 -0.07033 -0.08608 -1.87526
D16 2.92660 -0.00036 -0.04092 -0.08421 -0.12515 2.80145
D17 0.92779 -0.00030 -0.04329 -0.08785 -0.13117 0.79662
D18 -1.11092 0.00002 -0.04462 -0.08504 -0.12957 -1.24050
D19 -2.69073 -0.00046 -0.08499 -0.02335 -0.10810 -2.79884
D20 0.46719 -0.00016 -0.05920 -0.02034 -0.07978 0.38741
D21 0.38151 0.00035 0.04759 0.13491 0.18236 0.56388
D22 -1.97007 0.00025 0.02587 0.02297 0.04892 -1.92115
D23 1.11023 -0.00002 0.02753 0.02595 0.05354 1.16378
D24 2.86988 -0.00002 0.02667 0.16569 0.19222 3.06210
D25 -1.34046 0.00043 0.03361 0.17995 0.21354 -1.12693
D26 0.77542 -0.00002 0.02774 0.17037 0.19804 0.97345
D27 -0.25589 0.00026 0.05150 0.16868 0.22020 -0.03569
D28 1.81696 0.00071 0.05843 0.18295 0.24152 2.05847
D29 -2.35035 0.00026 0.05256 0.17337 0.22602 -2.12433
D30 3.04451 0.00020 0.02038 0.03860 0.05894 3.10345
D31 0.98516 0.00020 0.02169 0.03749 0.05915 1.04431
D32 -1.14568 -0.00004 0.01812 0.03377 0.05198 -1.09370
D33 -2.46716 0.00009 -0.03213 -0.01548 -0.04704 -2.51420
D34 0.69932 0.00018 -0.02808 -0.01570 -0.04439 0.65494
RMS Force 0.000639 0.000300 NO
Input orientation:
---------------------------------------------------------------------
---------------------------------------------------------------------
1 7 0 -1.262411 2.348915 -1.768338
2 1 0 -2.119329 2.010097 -1.303725
3 1 0 -1.509786 2.696160 -2.695183
4 1 0 -0.880625 3.122239 -1.222449
5 7 0 1.628194 1.195275 -2.611570
6 1 0 1.564772 1.680288 -3.506591
7 1 0 2.087456 0.294672 -2.786852
8 1 0 2.229923 1.738149 -1.990658
9 8 0 0.786093 -1.179464 -1.821362
10 6 0 0.452013 -2.167572 -2.640346
11 8 0 0.791617 -3.326764 -2.428846
12 1 0 -0.444519 -2.736731 -4.497591
13 1 0 -1.319012 -1.416022 -3.624751
14 6 0 -0.332364 -1.816535 -3.912117
15 8 0 0.409231 -0.828484 -4.665613
16 1 0 -0.091380 -0.654388 -5.474822
17 78 0 -0.187288 0.591386 -1.783256
18 1 0 -1.809714 -0.722798 -0.435781
19 8 0 -1.947045 -0.028067 -1.095097
---------------------------------------------------------------------
1 2 3 4 5
1 N 0.000000
2 H 1.031974 0.000000
3 H 1.020204 1.666847 0.000000
4 H 1.020679 1.666690 1.657206 0.000000
5 N 3.224519 4.051953 3.479449 3.454999 0.000000
6 H 3.385491 4.305112 3.338156 3.643692 1.019962
7 H 4.059420 4.779057 4.326164 4.387709 1.026027
8 H 3.552303 4.411556 3.924228 3.490180 1.020941
9 O 4.080275 4.345426 4.588583 4.652021 2.640635
10 C 4.909002 5.084414 5.244764 5.636351 3.562719
11 O 6.071954 6.182360 6.453139 6.770629 4.602400
12 H 5.829371 5.961388 5.822352 6.726387 4.828446
13 H 4.198121 4.214968 4.220253 5.153547 4.065886
14 C 4.776165 4.963876 4.819925 5.650345 3.821807
15 O 4.613508 5.074785 4.470832 5.396974 3.130586
16 H 4.912145 5.348841 4.578695 5.741820 3.817906
17 Pt 2.060344 2.444478 2.647770 2.683363 2.084889
18 H 3.392738 2.884077 4.109030 4.033158 4.498031
19 O 2.563595 2.056044 3.189496 3.328348 4.071682
6 7 8 9 10
6 H 0.000000
7 H 1.646558 0.000000
8 H 1.656450 1.654644 0.000000
9 O 3.409475 2.190615 3.259720 0.000000
10 C 4.098126 2.959524 4.340243 1.326160 0.000000
11 O 5.179756 3.862922 5.283377 2.231583 1.226291
12 H 4.952715 4.304292 5.784626 3.331920 2.139409
13 H 4.232883 3.902892 5.021353 2.782020 2.161113
14 C 3.998918 3.402785 4.784673 2.455211 1.534886
15 O 2.995421 2.758199 4.130122 2.890498 2.428310
16 H 3.473829 3.587928 4.822041 3.793868 3.258720
17 Pt 2.687992 2.503937 2.683466 2.021098 2.958912
18 H 5.156729 4.663766 4.979214 2.977683 3.473168
19 O 4.589841 4.386729 4.622620 3.053395 3.566617
11 12 13 14 15
11 O 0.000000
12 H 2.481104 0.000000
13 H 3.088021 1.808553 0.000000
14 C 2.396709 1.096412 1.102935 0.000000
15 O 3.375018 2.097266 2.101290 1.447054 0.000000
16 H 4.147198 2.327195 2.347324 1.962322 0.967337
17 Pt 4.089858 4.302342 2.949845 3.217325 3.268004
18 H 4.185675 4.734764 3.300133 3.932396 4.777695
19 O 4.490051 4.601241 2.952963 3.706942 4.352159
16 17 18 19
16 H 0.000000
17 Pt 3.897283 0.000000
18 H 5.324405 2.484962 0.000000
19 O 4.797683 1.988475 0.967579 0.000000
Deg. of freedom 51
---------------------------------------------------------------------
---------------------------------------------------------------------
1 7 0 -2.472906 -0.088974 0.777991
2 1 0 -2.591486 0.899185 1.050850
3 1 0 -2.473842 -0.662409 1.621784
4 1 0 -3.266185 -0.363397 0.197313
5 7 0 -0.348558 -1.894208 -0.842441
6 1 0 -0.433561 -2.630122 -0.141350
7 1 0 0.634293 -1.867168 -1.135706
8 1 0 -0.910673 -2.153496 -1.654300
9 8 0 1.191717 0.245950 -0.984681
10 6 0 2.295103 0.424744 -0.271049
11 8 0 3.318135 0.886346 -0.765134
12 1 0 3.294533 0.128180 1.597176
13 1 0 1.553440 0.592427 1.751876
14 6 0 2.284272 -0.020288 1.197864
15 8 0 1.918016 -1.418661 1.263994
16 1 0 1.953902 -1.677571 2.195347
17 78 0 -0.637397 0.050123 -0.147525
18 1 0 -0.458900 2.524891 -0.010778
19 8 0 -0.841685 1.880790 0.601446
---------------------------------------------------------------------
B after Tr= 0.000000 0.000000 0.000000
Rot= 0.999962 0.000831 0.000227 -0.008679 Ang= 1.00 deg.
AccDes= 0.00D+00
guess.
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
0
0
NFock= 12 Conv=0.89D-08 -V/T= 2.1547
NMatT=0.
-------------------------------------------------------------------
Number Number X Y Z
-------------------------------------------------------------------
1 7 -0.000764391 -0.000626607 0.005720361
2 1 -0.000241638 -0.000430817 0.000030805
3 1 0.000268618 0.000083562 -0.000141520
4 1 -0.000324774 0.000320738 -0.000088251
5 7 0.000541351 0.000182714 0.001045375
6 1 -0.000482508 -0.000371524 -0.000436516
7 1 0.000225931 -0.000529174 -0.000038701
8 1 0.000084982 0.000182863 -0.000337949
9 8 -0.004256493 -0.000463813 0.004380323
10 6 0.003232258 -0.000915607 -0.001665666
11 8 -0.001259104 0.001822687 -0.000408758
12 1 0.000152289 -0.000665751 -0.000025676
13 1 0.000060008 -0.000629231 -0.000179735
14 6 -0.001421032 0.000499712 0.002425451
15 8 0.000787763 0.000586849 0.001075496
16 1 0.000081955 -0.000170055 0.000159891
17 78 0.002660278 0.001007161 -0.010912534
18 1 0.000683408 -0.000768698 0.000393974
19 8 -0.000028904 0.000884991 -0.000996368
-------------------------------------------------------------------
Berny optimization.
Swapping is turned off.
DE= -4.88D-04 DEPred=-6.00D-04 R= 8.12D-01
ITU= 1 1 1 1 0 -1 1 0 -1 0 -1 -1 1 1 0 1 0 0
Eigenvalues --- 0.00062 0.00227 0.00231 0.00248 0.00262
Eigenvalues --- 0.00598 0.00957 0.01230 0.04133 0.04438
Eigenvalues --- 0.04506 0.04552 0.06236 0.06375 0.06581
Eigenvalues --- 0.07208 0.08599 0.10439 0.11601 0.12002
Eigenvalues --- 0.13430 0.14303 0.15404 0.15904 0.15984
Eigenvalues --- 0.16003 0.16053 0.16194 0.16372 0.17680
Eigenvalues --- 0.19659 0.20632 0.21011 0.22670 0.24346
Eigenvalues --- 0.24891 0.29172 0.31312 0.34898 0.35626
Eigenvalues --- 0.42614 0.42703 0.43461 0.44124 0.44171
Eigenvalues --- 0.44174 0.44423 0.47284 0.55451 0.59641
En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17
RFO step: Lambda=-1.31215306D-04.
DidBck=F Rises=F RFO-DIIS coefs: 0.92357 0.07643
R1 1.95015 0.00037 0.00022 -0.00357 -0.00335 1.94680
R2 1.92791 0.00009 -0.00002 0.00040 0.00037 1.92828
R3 1.92880 0.00007 0.00002 -0.00042 -0.00040 1.92840
R4 3.89349 0.00003 -0.00065 0.00842 0.00777 3.90125
R5 1.92745 0.00024 -0.00003 0.00072 0.00069 1.92814
R6 1.93891 0.00056 0.00009 -0.00093 -0.00084 1.93807
R7 1.92930 -0.00006 -0.00007 0.00075 0.00068 1.92998
R8 3.93987 0.00007 -0.00053 0.00544 0.00492 3.94479
R9 2.50608 -0.00167 -0.00075 0.01072 0.00997 2.51605
R10 3.81932 -0.00141 0.00037 -0.01023 -0.00986 3.80946
R11 2.31735 -0.00214 -0.00005 0.00270 0.00265 2.32001
R12 2.90051 -0.00278 -0.00100 0.00283 0.00184 2.90235
R13 2.07192 0.00056 -0.00022 0.00128 0.00106 2.07298
R14 2.08424 -0.00033 -0.00004 -0.00055 -0.00059 2.08366
R15 2.73454 0.00009 -0.00009 0.00361 0.00351 2.73805
R16 1.82800 -0.00020 -0.00004 -0.00006 -0.00010 1.82791
R17 3.75767 -0.00083 -0.00041 -0.00610 -0.00651 3.75117
R18 1.82846 0.00093 0.00039 0.00052 0.00092 1.82938
A1 1.89592 0.00023 0.00042 -0.00671 -0.00635 1.88956
A2 1.89501 0.00005 -0.00017 0.00555 0.00516 1.90017
A3 1.72794 -0.00046 -0.00043 0.00552 0.00493 1.73287
A4 1.89516 -0.00025 0.00008 -0.00215 -0.00198 1.89318
A5 1.99357 -0.00032 0.00104 -0.02406 -0.02298 1.97060
A6 2.04315 0.00075 -0.00095 0.02213 0.02116 2.06432
A7 1.87058 0.00014 0.00018 -0.00404 -0.00377 1.86681
A8 1.89386 0.00013 0.00001 0.00117 0.00099 1.89485
A9 2.01774 -0.00087 -0.00005 -0.00249 -0.00263 2.01511
A10 1.88265 -0.00003 0.00048 -0.00707 -0.00643 1.87622
A11 1.77563 -0.00004 -0.00099 0.01873 0.01787 1.79350
A12 2.01044 0.00068 0.00035 -0.00586 -0.00557 2.00487
A13 2.14498 0.00039 0.00155 0.03897 0.04051 2.18550
A14 2.12709 0.00146 0.00052 -0.00947 -0.00896 2.11813
A15 2.06012 -0.00209 0.00063 -0.00895 -0.00833 2.05178
A16 2.09511 0.00065 -0.00109 0.01880 0.01770 2.11281
A17 1.87841 0.00011 -0.00070 0.01023 0.00938 1.88778
A18 1.90109 0.00081 -0.00055 0.01532 0.01453 1.91562
A19 1.90256 -0.00264 0.00135 -0.03723 -0.03595 1.86661
A20 1.93092 -0.00025 -0.00078 0.01483 0.01385 1.94477
A21 1.92563 0.00118 0.00008 0.00377 0.00385 1.92948
A22 1.92429 0.00072 0.00058 -0.00720 -0.00660 1.91768
A23 1.86843 -0.00019 0.00015 0.00071 0.00086 1.86929
A24 1.78256 0.00075 -0.00050 0.01871 0.01872 1.80128
A25 3.09376 -0.00034 0.00085 -0.01225 -0.01284 3.08091
A26 1.37090 0.00007 0.00017 -0.00907 -0.00951 1.36139
A27 1.39684 -0.00048 -0.00042 0.00025 0.00040 1.39724
A28 1.73127 -0.00036 0.00075 -0.00890 -0.00864 1.72263
A29 1.91122 -0.00107 -0.00108 0.01392 0.01285 1.92407
A30 3.15346 0.00082 -0.00032 0.00964 0.00922 3.16268
A31 3.08413 -0.00023 -0.00033 0.02606 0.02566 3.10980
D1 -3.08635 -0.00020 -0.00323 0.07580 0.07250 -3.01385
D2 0.71754 -0.00030 0.00692 -0.24129 -0.23441 0.48313
D3 0.11270 0.00003 -0.00289 0.04974 0.04684 0.15954
D4 1.18606 -0.00008 -0.00387 0.08975 0.08582 1.27188
D5 -1.29323 -0.00018 0.00628 -0.22734 -0.22110 -1.51433
D6 -1.89807 0.00016 -0.00353 0.06369 0.06015 -1.83792
D7 -1.05643 -0.00012 -0.00410 0.09556 0.09150 -0.96493
D8 2.74745 -0.00022 0.00605 -0.22153 -0.21541 2.53204
D9 2.14262 0.00012 -0.00377 0.06949 0.06584 2.20846
D10 -0.93635 -0.00012 0.00603 -0.17360 -0.16931 -1.10566
D11 2.17539 -0.00033 0.00628 -0.16910 -0.16088 2.01451
D12 -2.95612 0.00015 0.00645 -0.17943 -0.17489 -3.13101
D13 0.15561 -0.00006 0.00670 -0.17493 -0.16646 -0.01084
D14 1.29619 -0.00011 0.00633 -0.17999 -0.17577 1.12042
D15 -1.87526 -0.00032 0.00658 -0.17549 -0.16733 -2.04259
D16 2.80145 -0.00044 0.00956 -0.26611 -0.25696 2.54449
D17 0.79662 -0.00001 0.01002 -0.27678 -0.26668 0.52994
D18 -1.24050 -0.00010 0.00990 -0.27408 -0.26339 -1.50389
D19 -2.79884 -0.00100 0.00826 -0.42685 -0.41867 3.06568
D20 0.38741 -0.00156 0.00610 -0.43706 -0.43088 -0.04347
D21 0.56388 0.00033 -0.01394 0.39240 0.37801 0.94188
D22 -1.92115 0.00017 -0.00374 0.07590 0.07252 -1.84863
D23 1.16378 -0.00003 -0.00409 0.10219 0.09819 1.26197
D24 3.06210 -0.00020 -0.01469 0.19797 0.18321 -3.03788
D25 -1.12693 0.00002 -0.01632 0.23031 0.21414 -0.91278
D26 0.97345 -0.00019 -0.01514 0.20846 0.19332 1.16678
D27 -0.03569 -0.00078 -0.01683 0.18869 0.17174 0.13605
D28 2.05847 -0.00055 -0.01846 0.22104 0.20268 2.26115
D29 -2.12433 -0.00077 -0.01727 0.19919 0.18186 -1.94248
D30 3.10345 -0.00024 -0.00450 0.08287 0.07826 -3.10148
D31 1.04431 0.00052 -0.00452 0.09063 0.08605 1.13036
D32 -1.09370 -0.00044 -0.00397 0.07424 0.07044 -1.02326
D33 -2.51420 -0.00001 0.00359 -0.10235 -0.09736 -2.61156
D34 0.65494 0.00017 0.00339 -0.10694 -0.10540 0.54954
RMS Force 0.000760 0.000300 NO
Input orientation:
---------------------------------------------------------------------
---------------------------------------------------------------------
1 7 0 -1.225311 2.376586 -1.842007
2 1 0 -2.100287 2.046647 -1.409719
3 1 0 -1.438631 2.707315 -2.783459
4 1 0 -0.863608 3.160616 -1.298112
5 7 0 1.742896 1.192699 -2.455840
6 1 0 1.797766 1.573697 -3.400773
7 1 0 2.261937 0.308164 -2.459303
8 1 0 2.225638 1.829551 -1.819886
9 8 0 0.770213 -1.180314 -1.830759
10 6 0 0.592788 -2.140233 -2.736185
11 8 0 1.256321 -3.172861 -2.710950
12 1 0 -0.541542 -2.810693 -4.432153
13 1 0 -1.405879 -1.596931 -3.391684
14 6 0 -0.443419 -1.891139 -3.842119
15 8 0 0.066486 -0.811831 -4.663363
16 1 0 -0.601251 -0.628379 -5.338726
17 78 0 -0.161748 0.607199 -1.833636
18 1 0 -1.911901 -0.771207 -0.718232
19 8 0 -1.974643 0.001471 -1.298042
---------------------------------------------------------------------
1 2 3 4 5
1 N 0.000000
2 H 1.030202 0.000000
3 H 1.020401 1.661755 0.000000
4 H 1.020467 1.668159 1.656015 0.000000
5 N 3.254017 4.073530 3.538857 3.465096 0.000000
6 H 3.494764 4.402590 3.484313 3.744650 1.020328
7 H 4.101259 4.811751 4.422127 4.387924 1.025582
8 H 3.494107 4.350746 3.889192 3.404030 1.021302
9 O 4.078453 4.339392 4.571683 4.668699 2.639703
10 C 4.950423 5.151905 5.256197 5.682265 3.536916
11 O 6.140840 6.340605 6.468731 6.826648 4.399994
12 H 5.838173 5.929464 5.828496 6.751479 5.015139
13 H 4.268834 4.205479 4.347131 5.226027 4.309597
14 C 4.777581 4.916090 4.822550 5.671750 4.026388
15 O 4.449134 4.842727 4.264247 5.288697 3.420768
16 H 4.652560 4.983971 4.284559 5.545437 4.137920
17 Pt 2.064453 2.451459 2.634973 2.701727 2.087491
18 H 3.412166 2.907567 4.072991 4.110280 4.498194
19 O 2.549229 2.052073 3.132948 3.348819 4.071807
6 7 8 9 10
6 H 0.000000
7 H 1.644201 0.000000
8 H 1.657631 1.650694 0.000000
9 O 3.332475 2.199062 3.343302 0.000000
10 C 3.960673 2.976133 4.389190 1.331435 0.000000
11 O 4.826886 3.632096 5.172784 2.231878 1.227694
12 H 5.075331 4.634534 6.001091 3.338576 2.147680
13 H 4.507362 4.236932 5.234429 2.710246 2.172446
14 C 4.150035 3.750741 5.005679 2.454331 1.535858
15 O 3.206589 3.306399 4.441194 2.941880 2.399096
16 H 3.789470 4.167258 5.139548 3.806755 3.238001
17 Pt 2.688817 2.520939 2.682153 2.015877 2.988695
18 H 5.143563 4.649440 5.009672 2.932375 3.495688
19 O 4.596134 4.403544 4.610483 3.035562 3.639622
11 12 13 14 15
11 O 0.000000
12 H 2.515158 0.000000
13 H 3.167690 1.817380 0.000000
14 C 2.410698 1.096972 1.102623 0.000000
15 O 3.286653 2.102048 2.097953 1.448914 0.000000
16 H 4.102459 2.363881 2.318726 1.964512 0.967286
17 Pt 4.131519 4.310281 2.972132 3.217924 3.173814
18 H 4.447077 4.453156 2.843454 3.628961 4.413584
19 O 4.744662 4.447999 2.694758 3.521214 4.019086
16 17 18 19
16 H 0.000000
17 Pt 3.742389 0.000000
18 H 4.804911 2.491418 0.000000
19 O 4.313936 1.985032 0.968064 0.000000
Deg. of freedom 51
---------------------------------------------------------------------
---------------------------------------------------------------------
1 7 0 -2.478293 0.348196 0.680514
2 1 0 -2.603971 1.314471 0.346100
3 1 0 -2.459055 0.362799 1.700629
4 1 0 -3.276953 -0.211533 0.380185
5 7 0 -0.367885 -2.088732 0.237581
6 1 0 -0.316110 -2.343007 1.224361
7 1 0 0.554128 -2.279111 -0.169196
8 1 0 -1.039701 -2.705350 -0.222313
9 8 0 1.193741 -0.329344 -0.959879
10 6 0 2.339862 0.087868 -0.425968
11 8 0 3.420923 -0.186122 -0.939261
12 1 0 3.273696 1.243410 1.124904
13 1 0 1.560041 1.729424 0.764282
14 6 0 2.264275 0.889212 0.882081
15 8 0 1.783320 -0.016876 1.905329
16 1 0 1.699898 0.494766 2.721972
17 78 0 -0.632838 -0.055160 -0.152293
18 1 0 -0.352916 2.138748 -1.299277
19 8 0 -0.820398 1.892233 -0.488205
---------------------------------------------------------------------
B after Tr= 0.000000 0.000000 0.000000
Rot= 0.945276 0.326100 0.008931 0.005695 Ang= 38.09 deg.
AccDes= 0.00D+00
guess.
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
0
0
NFock= 14 Conv=0.87D-08 -V/T= 2.1547
NMatT=0.
-------------------------------------------------------------------
Number Number X Y Z
-------------------------------------------------------------------
1 7 0.001100636 0.000152693 0.003391309
2 1 -0.000676357 -0.000867031 0.000423143
3 1 0.000169870 0.000470604 -0.000051773
4 1 -0.000265204 0.000043338 0.000152767
5 7 0.000203160 0.001009368 0.001364273
6 1 -0.000790907 0.000425515 -0.000625797
7 1 -0.000449234 -0.001696371 0.000738671
8 1 0.000353208 0.000111074 -0.001226178
9 8 -0.000346442 -0.002909161 0.000793477
10 6 0.002741209 0.003235093 0.000159371
11 8 -0.004051678 0.002168919 0.000569271
12 1 0.000193333 -0.000407049 -0.000067079
13 1 0.000477367 -0.001251058 -0.000159895
14 6 0.001712125 0.002474802 0.002937263
15 8 0.000129340 -0.001296975 -0.000831127
16 1 -0.000093161 0.000101913 0.000082859
17 78 0.000588499 -0.002236546 -0.006912914
18 1 0.001568055 0.000277058 0.000252847
19 8 -0.002563819 0.000193814 -0.000990487
-------------------------------------------------------------------
Berny optimization.
DE= 2.87D-04 DEPred=-6.63D-04 R=-4.32D-01
Trust test=-4.32D-01 RLast= 1.16D+00 DXMaxT set to 6.00D-01
ITU= -1 1 1 1 1 0 -1 1 0 -1 0 -1 -1 1 1 0 1 0 0
R1 1.94680 0.00103 0.00209 0.00000 0.00209 1.94889
R2 1.92828 0.00016 -0.00023 0.00000 -0.00023 1.92805
R3 1.92840 0.00003 0.00025 0.00000 0.00025 1.92865
R4 3.90125 -0.00037 -0.00485 0.00000 -0.00485 3.89640
R5 1.92814 0.00071 -0.00043 0.00000 -0.00043 1.92771
R6 1.93807 0.00123 0.00052 0.00000 0.00052 1.93859
R7 1.92998 -0.00053 -0.00043 0.00000 -0.00043 1.92956
R8 3.94479 -0.00072 -0.00307 0.00000 -0.00307 3.94171
R9 2.51605 -0.00560 -0.00623 0.00000 -0.00623 2.50982
R10 3.80946 -0.00154 0.00616 0.00000 0.00616 3.81562
R11 2.32001 -0.00400 -0.00166 0.00000 -0.00166 2.31835
R12 2.90235 -0.00308 -0.00115 0.00000 -0.00115 2.90120
R13 2.07298 0.00036 -0.00066 0.00000 -0.00066 2.07232
R14 2.08366 -0.00081 0.00037 0.00000 0.00037 2.08402
R15 2.73805 -0.00047 -0.00220 0.00000 -0.00220 2.73585
R16 1.82791 0.00004 0.00006 0.00000 0.00006 1.82797
R17 3.75117 0.00055 0.00406 0.00000 0.00406 3.75523
R18 1.82938 0.00004 -0.00057 0.00000 -0.00057 1.82880
A1 1.88956 0.00029 0.00397 0.00000 0.00398 1.89355
A2 1.90017 0.00022 -0.00322 0.00000 -0.00317 1.89700
A3 1.73287 -0.00086 -0.00308 0.00000 -0.00304 1.72982
A4 1.89318 -0.00031 0.00124 0.00000 0.00121 1.89439
A5 1.97060 0.00042 0.01435 0.00000 0.01434 1.98494
A6 2.06432 0.00023 -0.01322 0.00000 -0.01321 2.05110
A7 1.86681 0.00128 0.00236 0.00000 0.00233 1.86914
A8 1.89485 -0.00037 -0.00062 0.00000 -0.00057 1.89428
A9 2.01511 -0.00127 0.00165 0.00000 0.00167 2.01678
A10 1.87622 0.00035 0.00401 0.00000 0.00398 1.88020
A11 1.79350 -0.00187 -0.01116 0.00000 -0.01119 1.78231
A12 2.00487 0.00193 0.00348 0.00000 0.00350 2.00837
A13 2.18550 -0.00158 -0.02531 0.00000 -0.02531 2.16019
A14 2.11813 0.00045 0.00560 0.00000 0.00560 2.12373
A15 2.05178 0.00091 0.00521 0.00000 0.00521 2.05699
A16 2.11281 -0.00133 -0.01105 0.00000 -0.01105 2.10176
A17 1.88778 -0.00076 -0.00586 0.00000 -0.00582 1.88196
A18 1.91562 -0.00041 -0.00907 0.00000 -0.00902 1.90660
A19 1.86661 0.00135 0.02245 0.00000 0.02247 1.88908
A20 1.94477 -0.00013 -0.00865 0.00000 -0.00860 1.93617
A21 1.92948 -0.00076 -0.00241 0.00000 -0.00241 1.92707
A22 1.91768 0.00073 0.00412 0.00000 0.00412 1.92180
A23 1.86929 -0.00004 -0.00054 0.00000 -0.00054 1.86875
A24 1.80128 0.00054 -0.01169 0.00000 -0.01188 1.78941
A25 3.08091 0.00069 0.00802 0.00000 0.00854 3.08945
A26 1.36139 -0.00022 0.00594 0.00000 0.00615 1.36754
A27 1.39724 -0.00120 -0.00025 0.00000 -0.00045 1.39679
A28 1.72263 0.00087 0.00540 0.00000 0.00558 1.72821
A29 1.92407 -0.00287 -0.00803 0.00000 -0.00803 1.91604
A30 3.16268 0.00032 -0.00576 0.00000 -0.00573 3.15695
A31 3.10980 -0.00076 -0.01603 0.00000 -0.01602 3.09378
D1 -3.01385 -0.00044 -0.04528 0.00000 -0.04527 -3.05912
D2 0.48313 -0.00004 0.14641 0.00000 0.14643 0.62956
D3 0.15954 0.00032 -0.02925 0.00000 -0.02925 0.13029
D4 1.27188 -0.00046 -0.05360 0.00000 -0.05359 1.21829
D5 -1.51433 -0.00006 0.13810 0.00000 0.13811 -1.37622
D6 -1.83792 0.00030 -0.03757 0.00000 -0.03757 -1.87549
D7 -0.96493 -0.00065 -0.05715 0.00000 -0.05717 -1.02210
D8 2.53204 -0.00025 0.13454 0.00000 0.13453 2.66657
D9 2.20846 0.00011 -0.04112 0.00000 -0.04115 2.16730
D10 -1.10566 -0.00039 0.10575 0.00000 0.10615 -0.99951
D11 2.01451 -0.00017 0.10048 0.00000 0.10004 2.11455
D12 -3.13101 -0.00012 0.10924 0.00000 0.10967 -3.02134
D13 -0.01084 0.00010 0.10397 0.00000 0.10357 0.09272
D14 1.12042 -0.00029 0.10978 0.00000 0.11027 1.23069
D15 -2.04259 -0.00008 0.10452 0.00000 0.10416 -1.93843
D16 2.54449 -0.00024 0.16050 0.00000 0.16059 2.70509
D17 0.52994 0.00020 0.16657 0.00000 0.16654 0.69648
D18 -1.50389 -0.00003 0.16451 0.00000 0.16433 -1.33956
D19 3.06568 0.00281 0.26150 0.00000 0.26152 -2.95599
D20 -0.04347 0.00145 0.26913 0.00000 0.26911 0.22564
D21 0.94188 0.00056 -0.23610 0.00000 -0.23600 0.70588
D22 -1.84863 0.00098 -0.04529 0.00000 -0.04537 -1.89400
D23 1.26197 0.00023 -0.06133 0.00000 -0.06135 1.20062
D24 -3.03788 0.00098 -0.11443 0.00000 -0.11442 3.13089
D25 -0.91278 0.00010 -0.13375 0.00000 -0.13379 -1.04657
D26 1.16678 0.00154 -0.12075 0.00000 -0.12075 1.04603
D27 0.13605 -0.00042 -0.10727 0.00000 -0.10724 0.02881
D28 2.26115 -0.00129 -0.12659 0.00000 -0.12662 2.13453
D29 -1.94248 0.00015 -0.11359 0.00000 -0.11357 -2.05605
D30 -3.10148 -0.00032 -0.04888 0.00000 -0.04885 3.13285
D31 1.13036 0.00022 -0.05375 0.00000 -0.05373 1.07663
D32 -1.02326 0.00039 -0.04399 0.00000 -0.04404 -1.06730
D33 -2.61156 0.00053 0.06081 0.00000 0.06049 -2.55107
D34 0.54954 0.00029 0.06583 0.00000 0.06625 0.61579
RMS Force 0.001183 0.000300 NO
Input orientation:
---------------------------------------------------------------------
---------------------------------------------------------------------
1 7 0 -1.251684 2.353592 -1.805392
2 1 0 -2.115576 2.018687 -1.352482
3 1 0 -1.485702 2.690346 -2.739629
4 1 0 -0.879365 3.133848 -1.262988
5 7 0 1.673233 1.191374 -2.554911
6 1 0 1.652594 1.634626 -3.473445
7 1 0 2.161264 0.295566 -2.663277
8 1 0 2.228161 1.773650 -1.925938
9 8 0 0.783297 -1.182246 -1.817748
10 6 0 0.508826 -2.163203 -2.670007
11 8 0 0.975661 -3.288899 -2.528745
12 1 0 -0.486302 -2.750478 -4.474261
13 1 0 -1.356076 -1.473573 -3.527684
14 6 0 -0.375837 -1.834818 -3.881011
15 8 0 0.283242 -0.806223 -4.657924
16 1 0 -0.283381 -0.618373 -5.419077
17 78 0 -0.178069 0.593273 -1.802721
18 1 0 -1.849606 -0.744774 -0.536737
19 8 0 -1.958855 -0.022020 -1.170971
---------------------------------------------------------------------
1 2 3 4 5
1 N 0.000000
2 H 1.031309 0.000000
3 H 1.020278 1.664946 0.000000
4 H 1.020599 1.667276 1.656746 0.000000
5 N 3.235378 4.060217 3.501415 3.458038 0.000000
6 H 3.425513 4.341093 3.391449 3.680299 1.020100
7 H 4.076720 4.793609 4.363618 4.388858 1.025860
8 H 3.529899 4.388274 3.910909 3.456351 1.021077
9 O 4.079638 4.343490 4.582051 4.658419 2.639975
10 C 4.924265 5.109947 5.247849 5.653806 3.552784
11 O 6.109174 6.253784 6.469478 6.804038 4.534329
12 H 5.810353 5.928320 5.797440 6.715062 4.887299
13 H 4.198139 4.183805 4.239817 5.156009 4.150294
14 C 4.755847 4.926424 4.797047 5.638726 3.887810
15 O 4.525192 4.965923 4.362913 5.329297 3.216385
16 H 4.777960 5.181527 4.424097 5.630935 3.912412
17 Pt 2.061887 2.447132 2.642993 2.690287 2.085865
18 H 3.401010 2.893596 4.096976 4.063559 4.498010
19 O 2.558537 2.054749 3.168832 3.336655 4.071816
6 7 8 9 10
6 H 0.000000
7 H 1.645660 0.000000
8 H 1.656920 1.653141 0.000000
9 O 3.381091 2.190352 3.291908 0.000000
10 C 4.046878 2.962455 4.359881 1.328140 0.000000
11 O 5.058833 3.777849 5.249908 2.231705 1.226818
12 H 4.980527 4.423534 5.859180 3.335910 2.142546
13 H 4.326192 4.030971 5.094782 2.754210 2.165424
14 C 4.039515 3.529631 4.860469 2.454893 1.535251
15 O 3.039056 2.952883 4.231099 2.908272 2.417456
16 H 3.550984 3.795524 4.922564 3.798069 3.251381
17 Pt 2.688319 2.510312 2.682986 2.019138 2.970214
18 H 5.152786 4.657420 4.990043 2.960498 3.482095
19 O 4.592214 4.393543 4.617955 3.046940 3.594611
11 12 13 14 15
11 O 0.000000
12 H 2.492442 0.000000
13 H 3.119341 1.811905 0.000000
14 C 2.401983 1.096622 1.102818 0.000000
15 O 3.343131 2.099061 2.100038 1.447752 0.000000
16 H 4.131697 2.340882 2.336538 1.963144 0.967318
17 Pt 4.114543 4.291014 2.938545 3.202191 3.213032
18 H 4.292179 4.624450 3.117769 3.813707 4.640797
19 O 4.596459 4.530411 2.832745 3.624432 4.219101
16 17 18 19
16 H 0.000000
17 Pt 3.815391 0.000000
18 H 5.128965 2.487393 0.000000
19 O 4.605351 1.987183 0.967761 0.000000
Deg. of freedom 51
---------------------------------------------------------------------
---------------------------------------------------------------------
1 7 0 -2.473609 0.011570 0.772439
2 1 0 -2.594301 1.025932 0.914216
3 1 0 -2.467993 -0.444349 1.685167
4 1 0 -3.268760 -0.340926 0.238486
5 7 0 -0.355428 -1.979987 -0.646956
6 1 0 -0.390817 -2.632565 0.136302
7 1 0 0.607844 -1.984321 -0.999767
8 1 0 -0.960397 -2.332083 -1.390352
9 8 0 1.195808 0.125629 -1.006834
10 6 0 2.315397 0.340709 -0.325500
11 8 0 3.377014 0.583152 -0.890543
12 1 0 3.263766 0.421065 1.594043
13 1 0 1.532769 0.956452 1.597366
14 6 0 2.257812 0.224345 1.204252
15 8 0 1.839833 -1.120249 1.540923
16 1 0 1.817018 -1.177198 2.506293
17 78 0 -0.633608 0.028557 -0.157875
18 1 0 -0.413673 2.502988 -0.284142
19 8 0 -0.830159 1.932234 0.377174
---------------------------------------------------------------------
B after Tr= 0.000000 0.000000 0.000000
Rot= 0.997082 0.076075 0.004712 0.004319 Ang= 8.76 deg.
B after Tr= 0.000000 0.000000 0.000000
Rot= 0.967395 -0.253235 -0.003468 -0.002629 Ang= -29.34 deg.
NFock= 11 Conv=0.64D-08 -V/T= 2.1547
NMatT=0.
-------------------------------------------------------------------
Number Number X Y Z
-------------------------------------------------------------------
1 7 -0.000123400 -0.000314744 0.004861566
2 1 -0.000408550 -0.000564203 0.000107644
3 1 0.000247047 0.000260279 -0.000056327
4 1 -0.000314365 0.000190442 0.000021670
5 7 0.000312390 0.000405452 0.001010627
6 1 -0.000620118 -0.000079657 -0.000438491
7 1 0.000062203 -0.000817036 0.000338848
8 1 0.000190162 0.000126557 -0.000686536
9 8 -0.003267552 -0.001552551 0.003081569
10 6 0.003040775 0.000717848 -0.001232214
11 8 -0.002130987 0.002150319 0.000017490
12 1 0.000228179 -0.000554000 -0.000042961
13 1 0.000130790 -0.000930998 -0.000121304
14 6 -0.000368319 0.001003387 0.002895998
15 8 0.000798607 0.000004198 0.000122094
16 1 0.000009007 -0.000115640 0.000104686
17 78 0.001991266 -0.000121900 -0.009425772
18 1 0.001014044 -0.000333736 0.000273144
19 8 -0.000791183 0.000525983 -0.000831730
-------------------------------------------------------------------
Berny optimization.
ITU= 0 -1 1 1 1 1 0 -1 1 0 -1 0 -1 -1 1 1 0 1 0 0
Eigenvalues --- 0.00079 0.00224 0.00236 0.00247 0.00268
Eigenvalues --- 0.00601 0.01003 0.02008 0.04137 0.04429
Eigenvalues --- 0.04510 0.04558 0.06229 0.06386 0.06760
Eigenvalues --- 0.07338 0.08773 0.10344 0.11579 0.12038
Eigenvalues --- 0.13792 0.14366 0.15407 0.15900 0.15982
Eigenvalues --- 0.16017 0.16057 0.16216 0.16386 0.17957
Eigenvalues --- 0.19657 0.20861 0.21097 0.22581 0.24419
Eigenvalues --- 0.24944 0.29909 0.31338 0.34969 0.35637
Eigenvalues --- 0.42619 0.42696 0.43467 0.44121 0.44171
Eigenvalues --- 0.44177 0.44431 0.46311 0.55441 0.59503
R1 1.94889 0.00058 -0.00045 -0.00030 -0.00074 1.94815
R2 1.92805 0.00007 0.00005 0.00018 0.00023 1.92828
R3 1.92865 0.00004 -0.00005 0.00005 0.00000 1.92865
R4 3.89640 -0.00007 0.00103 0.00213 0.00316 3.89956
R5 1.92771 0.00037 0.00009 0.00114 0.00123 1.92894
R6 1.93859 0.00071 -0.00011 0.00125 0.00114 1.93974
R7 1.92956 -0.00025 0.00009 0.00011 0.00020 1.92975
R8 3.94171 -0.00024 0.00065 0.01025 0.01090 3.95262
R9 2.50982 -0.00314 0.00133 -0.00797 -0.00664 2.50318
R10 3.81562 -0.00144 -0.00131 -0.00657 -0.00788 3.80773
R11 2.31835 -0.00278 0.00035 -0.00430 -0.00395 2.31440
R12 2.90120 -0.00289 0.00024 -0.00790 -0.00765 2.89355
R13 2.07232 0.00046 0.00014 0.00622 0.00636 2.07867
R14 2.08402 -0.00046 -0.00008 -0.00139 -0.00147 2.08256
R15 2.73585 0.00018 0.00047 -0.00146 -0.00100 2.73486
R16 1.82797 -0.00010 -0.00001 0.00018 0.00017 1.82813
R17 3.75523 -0.00044 -0.00087 -0.00139 -0.00226 3.75297
R18 1.82880 0.00055 0.00012 -0.00360 -0.00348 1.82532
A1 1.89355 0.00021 -0.00084 0.00038 -0.00049 1.89306
A2 1.89700 0.00011 0.00071 0.00202 0.00271 1.89971
A3 1.72982 -0.00056 0.00067 -0.00361 -0.00296 1.72686
A4 1.89439 -0.00028 -0.00027 -0.00206 -0.00232 1.89208
A5 1.98494 0.00001 -0.00306 -0.00314 -0.00620 1.97873
A6 2.05110 0.00051 0.00282 0.00635 0.00917 2.06027
A7 1.86914 0.00056 -0.00051 -0.00193 -0.00243 1.86671
A8 1.89428 -0.00005 0.00015 -0.00028 -0.00011 1.89417
A9 2.01678 -0.00106 -0.00034 -0.00742 -0.00775 2.00903
A10 1.88020 0.00000 -0.00087 -0.00088 -0.00180 1.87840
A11 1.78231 -0.00059 0.00237 0.00287 0.00521 1.78752
A12 2.00837 0.00116 -0.00074 0.00751 0.00676 2.01513
A13 2.16019 0.00018 0.00539 0.01478 0.02017 2.18037
A14 2.12373 0.00065 -0.00119 -0.00431 -0.00552 2.11821
A15 2.05699 -0.00050 -0.00111 0.00711 0.00598 2.06298
A16 2.10176 -0.00012 0.00236 -0.00246 -0.00012 2.10164
A17 1.88196 -0.00028 0.00126 -0.00661 -0.00538 1.87659
A18 1.90660 0.00036 0.00195 0.00534 0.00729 1.91390
A19 1.88908 -0.00111 -0.00478 -0.00343 -0.00823 1.88085
A20 1.93617 -0.00020 0.00186 0.00013 0.00199 1.93816
A21 1.92707 0.00035 0.00051 -0.00094 -0.00048 1.92660
A22 1.92180 0.00083 -0.00088 0.00524 0.00438 1.92618
A23 1.86875 -0.00019 0.00011 -0.00355 -0.00343 1.86532
A24 1.78941 0.00064 0.00243 0.00703 0.00971 1.79911
A25 3.08945 -0.00022 -0.00153 -0.00598 -0.00808 3.08137
A26 1.36754 0.00002 -0.00119 -0.00170 -0.00312 1.36443
A27 1.39679 -0.00046 -0.00002 0.00109 0.00133 1.39812
A28 1.72821 -0.00022 -0.00108 -0.00648 -0.00778 1.72044
A29 1.91604 -0.00177 0.00171 -0.00958 -0.00787 1.90817
A30 3.15695 0.00066 0.00124 0.00533 0.00659 3.16354
A31 3.09378 -0.00039 0.00342 -0.00627 -0.00285 3.09093
D1 -3.05912 -0.00032 0.00965 -0.02499 -0.01533 -3.07445
D2 0.62956 -0.00019 -0.03119 -0.13648 -0.16767 0.46189
D3 0.13029 0.00007 0.00623 -0.01872 -0.01248 0.11781
D4 1.21829 -0.00025 0.01143 -0.02220 -0.01079 1.20750
D5 -1.37622 -0.00012 -0.02942 -0.13370 -0.16313 -1.53935
D6 -1.87549 0.00014 0.00801 -0.01594 -0.00794 -1.88343
D7 -1.02210 -0.00034 0.01217 -0.02213 -0.00995 -1.03205
D8 2.66657 -0.00021 -0.02867 -0.13362 -0.16229 2.50429
D9 2.16730 0.00005 0.00875 -0.01586 -0.00710 2.16021
D10 -0.99951 -0.00018 -0.02239 -0.08763 -0.11070 -1.11021
D11 2.11455 -0.00030 -0.02157 -0.08574 -0.10666 2.00789
D12 -3.02134 0.00003 -0.02312 -0.08363 -0.10742 -3.12876
D13 0.09272 -0.00010 -0.02230 -0.08174 -0.10339 -0.01067
D14 1.23069 -0.00015 -0.02322 -0.08792 -0.11180 1.11889
D15 -1.93843 -0.00027 -0.02240 -0.08603 -0.10776 -2.04620
D16 2.70509 -0.00034 -0.03416 -0.08210 -0.11623 2.58885
D17 0.69648 0.00002 -0.03550 -0.07640 -0.11182 0.58466
D18 -1.33956 -0.00005 -0.03512 -0.08180 -0.11698 -1.45654
D19 -2.95599 0.00060 -0.05571 -0.00577 -0.06150 -3.01749
D20 0.22564 -0.00018 -0.05735 -0.01554 -0.07287 0.15277
D21 0.70588 0.00048 0.05034 0.16616 0.21634 0.92222
D22 -1.89400 0.00057 0.00962 0.05496 0.06469 -1.82931
D23 1.20062 0.00021 0.01306 0.04893 0.06205 1.26266
D24 3.13089 0.00019 0.02439 0.00861 0.03302 -3.11927
D25 -1.04657 -0.00002 0.02849 0.00793 0.03644 -1.01014
D26 1.04603 0.00054 0.02573 0.01534 0.04105 1.08708
D27 0.02881 -0.00060 0.02287 -0.00098 0.02190 0.05071
D28 2.13453 -0.00081 0.02696 -0.00165 0.02531 2.15985
D29 -2.05605 -0.00025 0.02421 0.00575 0.02993 -2.02613
D30 3.13285 -0.00036 0.01042 0.00349 0.01392 -3.13642
D31 1.07663 0.00044 0.01146 0.01406 0.02551 1.10214
D32 -1.06730 -0.00011 0.00936 0.01096 0.02033 -1.04697
D33 -2.55107 0.00015 -0.01307 0.00919 -0.00323 -2.55429
D34 0.61579 0.00025 -0.01388 0.00660 -0.00796 0.60783
RMS Force 0.000736 0.000300 NO
Input orientation:
---------------------------------------------------------------------
---------------------------------------------------------------------
1 7 0 -1.251981 2.368447 -1.783517
2 1 0 -2.119247 2.031730 -1.339381
3 1 0 -1.479023 2.710480 -2.717692
4 1 0 -0.882079 3.146609 -1.236474
5 7 0 1.671713 1.169748 -2.559533
6 1 0 1.657457 1.519919 -3.518235
7 1 0 2.186386 0.281736 -2.572830
8 1 0 2.200987 1.825253 -1.982478
9 8 0 0.741487 -1.187501 -1.807996
10 6 0 0.516339 -2.153784 -2.685631
11 8 0 1.024112 -3.261059 -2.558889
12 1 0 -0.458014 -2.763316 -4.487784
13 1 0 -1.359462 -1.497841 -3.549068
14 6 0 -0.370804 -1.841510 -3.893952
15 8 0 0.281868 -0.805074 -4.664845
16 1 0 -0.290751 -0.614779 -5.421000
17 78 0 -0.189820 0.599281 -1.795202
18 1 0 -1.860621 -0.727311 -0.532000
19 8 0 -1.972722 -0.000672 -1.158442
---------------------------------------------------------------------
1 2 3 4 5
1 N 0.000000
2 H 1.030915 0.000000
3 H 1.020401 1.664431 0.000000
4 H 1.020597 1.668571 1.655463 0.000000
5 N 3.253778 4.074698 3.510842 3.490031 0.000000
6 H 3.492001 4.390085 3.449030 3.781771 1.020751
7 H 4.098749 4.808570 4.399432 4.405544 1.026465
8 H 3.501090 4.372714 3.855728 3.436248 1.021181
9 O 4.076676 4.332071 4.577386 4.663380 2.643246
10 C 4.938759 5.126132 5.257715 5.670079 3.520888
11 O 6.121532 6.275470 6.476896 6.814731 4.477883
12 H 5.854780 5.971985 5.842784 6.758555 4.870614
13 H 4.251695 4.232949 4.291322 5.210268 4.157311
14 C 4.791049 4.958313 4.830356 5.674937 3.875593
15 O 4.552580 4.987136 4.387626 5.359505 3.203737
16 H 4.801551 5.196828 4.447157 5.657558 3.901768
17 Pt 2.063558 2.445889 2.640113 2.698199 2.091636
18 H 3.394180 2.886356 4.091610 4.057226 4.493006
19 O 2.553999 2.045694 3.166282 3.331811 4.076131
6 7 8 9 10
6 H 0.000000
7 H 1.645191 0.000000
8 H 1.657469 1.652626 0.000000
9 O 3.330772 2.198036 3.352204 0.000000
10 C 3.935921 2.955256 4.377808 1.324627 0.000000
11 O 4.917238 3.728602 5.252415 2.223367 1.224727
12 H 4.874561 4.464554 5.865306 3.332155 2.137440
13 H 4.267274 4.085703 5.116049 2.746202 2.166660
14 C 3.943883 3.576696 4.869599 2.452780 1.531202
15 O 2.934715 3.030655 4.218617 2.918748 2.406510
16 H 3.460198 3.879694 4.897546 3.800964 3.240707
17 Pt 2.688652 2.520296 2.693332 2.014965 2.978404
18 H 5.132690 4.643428 5.011599 2.934434 3.510398
19 O 4.589010 4.402093 4.629566 3.032723 3.628171
11 12 13 14 15
11 O 0.000000
12 H 2.482959 0.000000
13 H 3.125831 1.815276 0.000000
14 C 2.396520 1.099986 1.102043 0.000000
15 O 3.319314 2.100831 2.102107 1.447224 0.000000
16 H 4.113800 2.348421 2.329394 1.960397 0.967407
17 Pt 4.118140 4.316131 2.973555 3.224122 3.229482
18 H 4.341641 4.664853 3.153978 3.842358 4.655826
19 O 4.644609 4.583782 2.886640 3.665765 4.245598
16 17 18 19
16 H 0.000000
17 Pt 3.824990 0.000000
18 H 5.136096 2.479335 0.000000
19 O 4.623370 1.985987 0.965919 0.000000
Deg. of freedom 51
---------------------------------------------------------------------
---------------------------------------------------------------------
1 7 0 -2.485885 -0.026537 0.761866
2 1 0 -2.617618 0.984610 0.913567
3 1 0 -2.473624 -0.490748 1.670478
4 1 0 -3.277600 -0.385580 0.227176
5 7 0 -0.298946 -1.979264 -0.649243
6 1 0 -0.223386 -2.614265 0.146367
7 1 0 0.626053 -1.943772 -1.092804
8 1 0 -0.950550 -2.381587 -1.324788
9 8 0 1.187436 0.179076 -0.994188
10 6 0 2.316739 0.355146 -0.324628
11 8 0 3.374526 0.568726 -0.903788
12 1 0 3.293029 0.444489 1.574721
13 1 0 1.558134 0.977703 1.607044
14 6 0 2.277030 0.247074 1.202239
15 8 0 1.869495 -1.100106 1.539106
16 1 0 1.844140 -1.152648 2.504752
17 78 0 -0.638498 0.024863 -0.156173
18 1 0 -0.465490 2.495199 -0.277029
19 8 0 -0.878834 1.921624 0.381119
---------------------------------------------------------------------
B after Tr= 0.000000 0.000000 0.000000
Rot= 0.999982 -0.000587 -0.000787 -0.005898 Ang= -0.69 deg.
AccDes= 0.00D+00
guess.
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
0
0
NFock= 12 Conv=0.45D-08 -V/T= 2.1547
NMatT=0.
-------------------------------------------------------------------
Number Number X Y Z
-------------------------------------------------------------------
1 7 0.000535036 -0.000141820 0.003412069
2 1 -0.000550187 -0.000526511 0.000537645
3 1 0.000141376 0.000328200 0.000035250
4 1 -0.000165759 -0.000092848 0.000273200
5 7 0.000310361 0.000826448 0.002092815
6 1 -0.001101635 -0.000556640 -0.000217562
7 1 -0.000609682 -0.000557362 0.000177724
8 1 0.000177096 0.000036799 -0.000886978
9 8 -0.001326038 0.000672176 0.004540994
10 6 0.000930219 0.001353630 -0.000008380
11 8 -0.000419565 -0.002037183 -0.000151021
12 1 -0.000091672 0.001400370 0.000789707
13 1 0.000043029 -0.000498362 0.000034016
14 6 0.000395576 -0.000796140 0.000723328
15 8 -0.000329182 0.000523816 -0.000743367
16 1 0.000342604 0.000193023 -0.000086700
17 78 0.001707998 -0.000168821 -0.010275183
18 1 0.000863721 -0.001786504 0.001527514
19 8 -0.000853296 0.001827729 -0.001775072
-------------------------------------------------------------------
Berny optimization.
DE= -3.67D-04 DEPred=-2.52D-04 R= 1.46D+00
Trust test= 1.46D+00 RLast= 5.14D-01 DXMaxT set to 1.01D+00
ITU= 1 0 -1 1 1 1 1 0 -1 1 0 -1 0 -1 -1 1 1 0 1 0
ITU= 0
Eigenvalues --- 0.00038 0.00161 0.00231 0.00243 0.00250
Eigenvalues --- 0.00594 0.01039 0.01529 0.04045 0.04404
Eigenvalues --- 0.04485 0.04575 0.06364 0.06385 0.06578
Eigenvalues --- 0.07212 0.09644 0.11284 0.11906 0.12964
Eigenvalues --- 0.13821 0.14414 0.15248 0.15551 0.15913
Eigenvalues --- 0.16006 0.16026 0.16386 0.16807 0.18791
Eigenvalues --- 0.19691 0.20972 0.21163 0.24104 0.24551
Eigenvalues --- 0.25538 0.30388 0.34496 0.35189 0.37037
Eigenvalues --- 0.42436 0.42835 0.43702 0.44151 0.44173
Eigenvalues --- 0.44211 0.44475 0.45579 0.55444 0.60328
DidBck=F Rises=F RFO-DIIS coefs: 1.79872 -0.79872
R1 1.94815 0.00088 -0.00059 0.00332 0.00272 1.95087
R2 1.92828 0.00004 0.00019 0.00049 0.00067 1.92895
R3 1.92865 0.00002 0.00000 0.00017 0.00016 1.92881
R4 3.89956 -0.00034 0.00252 0.00089 0.00341 3.90298
R5 1.92894 0.00003 0.00098 0.00202 0.00300 1.93194
R6 1.93974 0.00017 0.00091 0.00334 0.00425 1.94399
R7 1.92975 -0.00038 0.00016 -0.00115 -0.00099 1.92876
R8 3.95262 -0.00159 0.00871 -0.00054 0.00817 3.96079
R9 2.50318 -0.00061 -0.00530 -0.01038 -0.01568 2.48750
R10 3.80773 -0.00098 -0.00630 -0.02552 -0.03181 3.77592
R11 2.31440 0.00165 -0.00316 -0.00717 -0.01033 2.30407
R12 2.89355 -0.00058 -0.00611 -0.00742 -0.01353 2.88002
R13 2.07867 -0.00159 0.00508 0.00227 0.00735 2.08602
R14 2.08256 -0.00019 -0.00117 -0.00444 -0.00561 2.07695
R15 2.73486 0.00097 -0.00080 0.00374 0.00295 2.73780
R16 1.82813 -0.00009 0.00013 -0.00009 0.00004 1.82818
R17 3.75297 -0.00010 -0.00180 -0.00367 -0.00547 3.74750
R18 1.82532 0.00244 -0.00278 -0.00094 -0.00372 1.82160
A1 1.89306 0.00022 -0.00039 0.00412 0.00362 1.89668
A2 1.89971 0.00005 0.00216 -0.00033 0.00192 1.90163
A3 1.72686 -0.00048 -0.00237 -0.01394 -0.01630 1.71056
A4 1.89208 -0.00012 -0.00185 -0.00418 -0.00604 1.88604
A5 1.97873 0.00040 -0.00495 0.00010 -0.00489 1.97384
A6 2.06027 -0.00007 0.00732 0.01327 0.02062 2.08089
A7 1.86671 0.00075 -0.00194 -0.00902 -0.01208 1.85463
A8 1.89417 0.00024 -0.00009 0.00635 0.00735 1.90152
A9 2.00903 -0.00183 -0.00619 -0.04389 -0.04969 1.95934
A10 1.87840 0.00026 -0.00144 0.00987 0.00735 1.88574
A11 1.78752 -0.00105 0.00416 -0.00862 -0.00563 1.78188
A12 2.01513 0.00166 0.00540 0.04388 0.04947 2.06460
A13 2.18037 -0.00304 0.01611 -0.02508 -0.00896 2.17140
A14 2.11821 0.00234 -0.00441 0.00450 -0.00001 2.11821
A15 2.06298 -0.00253 0.00478 0.00294 0.00762 2.07060
A16 2.10164 0.00020 -0.00010 -0.00707 -0.00727 2.09437
A17 1.87659 0.00004 -0.00430 -0.01104 -0.01540 1.86119
A18 1.91390 -0.00032 0.00583 0.00785 0.01363 1.92752
A19 1.88085 0.00059 -0.00657 0.00447 -0.00223 1.87863
A20 1.93816 -0.00018 0.00159 -0.00711 -0.00546 1.93270
A21 1.92660 -0.00015 -0.00038 -0.00625 -0.00676 1.91983
A22 1.92618 0.00004 0.00350 0.01195 0.01537 1.94155
A23 1.86532 0.00071 -0.00274 -0.00217 -0.00491 1.86041
A24 1.79911 0.00054 0.00775 0.01878 0.02250 1.82161
A25 3.08137 -0.00071 -0.00645 -0.02690 -0.03314 3.04824
A26 1.36443 -0.00017 -0.00249 -0.00121 0.00119 1.36562
A27 1.39812 0.00011 0.00106 0.01654 0.01370 1.41182
A28 1.72044 -0.00050 -0.00621 -0.03362 -0.03496 1.68548
A29 1.90817 -0.00108 -0.00629 -0.03533 -0.04161 1.86656
A30 3.16354 0.00037 0.00527 0.01758 0.02369 3.18723
A31 3.09093 -0.00021 -0.00228 -0.01502 -0.01721 3.07372
D1 -3.07445 -0.00001 -0.01225 -0.05917 -0.07153 3.13720
D2 0.46189 -0.00002 -0.13392 -0.51517 -0.64860 -0.18671
D3 0.11781 0.00020 -0.00997 -0.04415 -0.05432 0.06348
D4 1.20750 -0.00014 -0.00862 -0.05631 -0.06513 1.14237
D5 -1.53935 -0.00015 -0.13029 -0.51231 -0.64220 -2.18154
D6 -1.88343 0.00006 -0.00634 -0.04129 -0.04792 -1.93135
D7 -1.03205 -0.00030 -0.00795 -0.06307 -0.07122 -1.10327
D8 2.50429 -0.00031 -0.12962 -0.51908 -0.64829 1.85600
D9 2.16021 -0.00010 -0.00567 -0.04806 -0.05401 2.10620
D10 -1.11021 -0.00027 -0.08842 -0.33663 -0.43629 -1.54650
D11 2.00789 -0.00055 -0.08519 -0.32133 -0.39568 1.61221
D12 -3.12876 0.00034 -0.08580 -0.29982 -0.39698 2.75745
D13 -0.01067 0.00007 -0.08258 -0.28451 -0.35636 -0.36703
D14 1.11889 -0.00010 -0.08930 -0.32749 -0.42734 0.69155
D15 -2.04620 -0.00038 -0.08607 -0.31218 -0.38672 -2.43292
D16 2.58885 -0.00039 -0.09284 -0.24719 -0.33788 2.25097
D17 0.58466 0.00026 -0.08932 -0.20729 -0.29609 0.28857
D18 -1.45654 -0.00012 -0.09344 -0.23904 -0.33500 -1.79154
D19 -3.01749 0.00062 -0.04912 0.09329 0.04419 -2.97330
D20 0.15277 0.00021 -0.05820 0.07884 0.02061 0.17339
D21 0.92222 0.00057 0.17279 0.55854 0.72833 1.65055
D22 -1.82931 0.00050 0.05167 0.10556 0.15943 -1.66988
D23 1.26266 0.00032 0.04956 0.09102 0.14139 1.40405
D24 -3.11927 0.00026 0.02638 -0.05962 -0.03318 3.13073
D25 -1.01014 -0.00012 0.02910 -0.07035 -0.04130 -1.05144
D26 1.08708 0.00010 0.03279 -0.04868 -0.01593 1.07115
D27 0.05071 -0.00018 0.01749 -0.07412 -0.05655 -0.00584
D28 2.15985 -0.00056 0.02022 -0.08485 -0.06467 2.09518
D29 -2.02613 -0.00034 0.02390 -0.06318 -0.03929 -2.06542
D30 -3.13642 0.00007 0.01112 -0.03817 -0.02706 3.11971
D31 1.10214 -0.00025 0.02037 -0.02407 -0.00374 1.09839
D32 -1.04697 0.00006 0.01623 -0.01896 -0.00267 -1.04964
D33 -2.55429 0.00002 -0.00258 0.09699 0.10537 -2.44892
D34 0.60783 0.00025 -0.00636 0.07906 0.06160 0.66944
RMS Force 0.000802 0.000300 NO
Input orientation:
---------------------------------------------------------------------
---------------------------------------------------------------------
1 7 0 -1.269239 2.371128 -1.695780
2 1 0 -2.131925 2.017162 -1.252793
3 1 0 -1.503658 2.742204 -2.617352
4 1 0 -0.896839 3.136125 -1.131961
5 7 0 1.591654 1.083524 -2.678114
6 1 0 1.551467 1.023293 -3.697885
7 1 0 2.200934 0.314882 -2.367923
8 1 0 2.035299 1.964364 -2.415356
9 8 0 0.631830 -1.214780 -1.752859
10 6 0 0.448914 -2.142955 -2.668148
11 8 0 0.864100 -3.278673 -2.512068
12 1 0 -0.323577 -2.682367 -4.569973
13 1 0 -1.310284 -1.426224 -3.713163
14 6 0 -0.293423 -1.771968 -3.946433
15 8 0 0.471903 -0.739013 -4.614455
16 1 0 -0.001248 -0.529597 -5.431886
17 78 0 -0.235645 0.585009 -1.780617
18 1 0 -1.800011 -0.657127 -0.371346
19 8 0 -1.984426 0.005369 -1.046837
---------------------------------------------------------------------
1 2 3 4 5
1 N 0.000000
2 H 1.032355 0.000000
3 H 1.020757 1.668061 0.000000
4 H 1.020684 1.670963 1.652208 0.000000
5 N 3.287494 4.094907 3.512246 3.577200 0.000000
6 H 3.712340 4.531405 3.668241 4.128224 1.022338
7 H 4.089257 4.786955 4.436001 4.368433 1.028713
8 H 3.406350 4.326673 3.629057 3.408454 1.020658
9 O 4.059071 4.281806 4.578797 4.653248 2.656984
10 C 4.926914 5.096129 5.261168 5.660354 3.422882
11 O 6.094072 6.213518 6.470574 6.793765 4.425570
12 H 5.890082 6.029874 5.884835 6.782581 4.629166
13 H 4.300162 4.311081 4.314393 5.258191 3.973841
14 C 4.814862 4.999329 4.858897 5.689881 3.649108
15 O 4.606866 5.067267 4.473269 5.386828 2.885291
16 H 4.896988 5.337657 4.569849 5.720923 3.566897
17 Pt 2.065366 2.434243 2.638460 2.714061 2.095958
18 H 3.347562 2.835301 4.085072 3.972784 4.455832
19 O 2.555275 2.027679 3.191852 3.315377 4.075761
6 7 8 9 10
6 H 0.000000
7 H 1.640869 0.000000
8 H 1.662705 1.658456 0.000000
9 O 3.104486 2.276018 3.537738 0.000000
10 C 3.507294 3.033261 4.410283 1.316328 0.000000
11 O 4.515036 3.836866 5.373128 2.211335 1.219261
12 H 4.243612 4.495073 5.639041 3.317039 2.122416
13 H 3.766960 4.143642 4.936934 2.767546 2.168072
14 C 3.358405 3.615032 4.661258 2.445060 1.524043
15 O 2.260815 3.024426 3.819489 2.905282 2.399936
16 H 2.798062 3.866603 4.412122 3.795458 3.231690
17 Pt 2.657401 2.520875 2.731795 1.998130 2.949257
18 H 5.012193 4.575881 5.075411 2.851913 3.541277
19 O 4.535059 4.399807 4.676398 2.971873 3.628372
11 12 13 14 15
11 O 0.000000
12 H 2.449722 0.000000
13 H 3.098733 1.812625 0.000000
14 C 2.380635 1.103874 1.099073 0.000000
15 O 3.320199 2.100331 2.112055 1.448783 0.000000
16 H 4.102632 2.341198 2.339129 1.958424 0.967429
17 Pt 4.083197 4.296973 2.989086 3.201474 3.206913
18 H 4.307283 4.889777 3.463969 4.036573 4.813758
19 O 4.587585 4.732317 3.100519 3.798167 4.394946
16 17 18 19
16 H 0.000000
17 Pt 3.824794 0.000000
18 H 5.372232 2.444624 0.000000
19 O 4.842296 1.983091 0.963949 0.000000
Deg. of freedom 51
---------------------------------------------------------------------
---------------------------------------------------------------------
1 7 0 -2.514824 -0.222506 0.676075
2 1 0 -2.662550 0.741650 1.014212
3 1 0 -2.517698 -0.854085 1.477976
4 1 0 -3.290616 -0.482355 0.065813
5 7 0 -0.125312 -1.843686 -0.895428
6 1 0 0.341134 -2.427401 -0.197659
7 1 0 0.588480 -1.608424 -1.597855
8 1 0 -0.852102 -2.393446 -1.355081
9 8 0 1.156729 0.483514 -0.904208
10 6 0 2.277363 0.496957 -0.213760
11 8 0 3.309900 0.938781 -0.688370
12 1 0 3.298294 0.036519 1.589112
13 1 0 1.563126 0.500396 1.833284
14 6 0 2.268241 -0.061105 1.204405
15 8 0 1.900131 -1.459994 1.123301
16 1 0 1.918550 -1.803398 2.027544
17 78 0 -0.635823 0.043207 -0.139085
18 1 0 -0.644626 2.480965 0.043800
19 8 0 -0.984322 1.823658 0.661660
---------------------------------------------------------------------
B after Tr= 0.000000 0.000000 0.000000
Rot= 0.994192 -0.106310 0.001569 -0.016644 Ang= -12.36 deg.
AccDes= 0.00D+00
guess.
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
0
0
NFock= 13 Conv=0.54D-08 -V/T= 2.1545
NMatT=0.
-------------------------------------------------------------------
Number Number X Y Z
-------------------------------------------------------------------
1 7 -0.000418440 -0.000245873 -0.000875995
2 1 0.000093662 -0.000007458 0.000888643
3 1 -0.000643534 0.000647221 0.000400474
4 1 0.000876560 -0.001117713 0.000694848
5 7 0.003108839 0.001513529 0.005851892
6 1 -0.002946255 -0.002169501 0.000416667
7 1 -0.001019288 0.002171976 -0.001661130
8 1 0.000287564 -0.000854900 -0.000033704
9 8 0.002136412 0.003111841 0.005585766
10 6 -0.003456558 0.002269824 0.001266878
11 8 0.003750547 -0.011418863 -0.000150468
12 1 -0.000710731 0.003902534 0.001330093
13 1 -0.000661760 0.001689974 0.000688626
14 6 0.002981356 -0.005544347 -0.003981171
15 8 -0.002927625 0.000922517 -0.003686296
16 1 0.000667638 0.000286398 -0.000583146
17 78 0.000393539 0.005656604 -0.007633507
18 1 -0.000641795 -0.004002394 0.003621094
19 8 -0.000870133 0.003188629 -0.002139565
-------------------------------------------------------------------
Berny optimization.
DE= -7.36D-04 DEPred=-8.32D-04 R= 8.84D-01
TightC=F SS= 1.41D+00 RLast= 1.78D+00 DXNew= 1.6971D+00 5.3447D+00
Trust test= 8.84D-01 RLast= 1.78D+00 DXMaxT set to 1.70D+00
ITU= 1 1 0 -1 1 1 1 1 0 -1 1 0 -1 0 -1 -1 1 1 0 1
ITU= 0 0
Eigenvalues --- 0.00025 0.00189 0.00237 0.00248 0.00261
Eigenvalues --- 0.00593 0.01072 0.01948 0.03973 0.04235
Eigenvalues --- 0.04415 0.04649 0.06360 0.06440 0.06623
Eigenvalues --- 0.07200 0.09404 0.11287 0.11971 0.12941
Eigenvalues --- 0.13686 0.14391 0.15316 0.15573 0.15941
Eigenvalues --- 0.16025 0.16349 0.16538 0.17027 0.19125
Eigenvalues --- 0.20067 0.21089 0.21371 0.24559 0.24948
Eigenvalues --- 0.26621 0.31147 0.34683 0.35200 0.37084
Eigenvalues --- 0.42574 0.43093 0.43720 0.44168 0.44173
Eigenvalues --- 0.44208 0.44492 0.47572 0.55475 0.63161
R1 1.95087 0.00029 -0.00059 0.00211 0.00152 1.95239
R2 1.92895 0.00004 -0.00014 0.00037 0.00022 1.92917
R3 1.92881 -0.00013 -0.00004 -0.00006 -0.00009 1.92872
R4 3.90298 -0.00051 -0.00074 -0.00219 -0.00292 3.90005
R5 1.93194 -0.00017 -0.00065 0.00118 0.00053 1.93247
R6 1.94399 -0.00272 -0.00092 -0.00067 -0.00159 1.94240
R7 1.92876 -0.00063 0.00021 -0.00150 -0.00129 1.92747
R8 3.96079 -0.00228 -0.00176 -0.00761 -0.00937 3.95142
R9 2.48750 0.00916 0.00338 0.00554 0.00892 2.49642
R10 3.77592 0.00513 0.00686 0.00115 0.00801 3.78393
R11 2.30407 0.01190 0.00223 0.00346 0.00569 2.30976
R12 2.88002 0.00580 0.00292 -0.00073 0.00219 2.88221
R13 2.08602 -0.00395 -0.00158 -0.00345 -0.00503 2.08099
R14 2.07695 0.00129 0.00121 0.00007 0.00128 2.07822
R15 2.73780 0.00161 -0.00063 0.00349 0.00285 2.74066
R16 1.82818 0.00022 -0.00001 -0.00004 -0.00005 1.82813
R17 3.74750 0.00211 0.00118 0.00443 0.00560 3.75310
R18 1.82160 0.00515 0.00080 0.00623 0.00704 1.82864
A1 1.89668 -0.00010 -0.00078 0.00153 0.00077 1.89745
A2 1.90163 0.00023 -0.00041 -0.00209 -0.00255 1.89909
A3 1.71056 -0.00001 0.00351 -0.00623 -0.00274 1.70782
A4 1.88604 0.00038 0.00130 0.00072 0.00203 1.88807
A5 1.97384 0.00208 0.00105 0.00658 0.00764 1.98149
A6 2.08089 -0.00255 -0.00444 -0.00128 -0.00574 2.07516
A7 1.85463 0.00025 0.00260 0.00052 0.00335 1.85798
A8 1.90152 0.00222 -0.00158 0.00707 0.00527 1.90679
A9 1.95934 -0.00507 0.01071 -0.02782 -0.01719 1.94215
A10 1.88574 -0.00079 -0.00158 0.00118 -0.00019 1.88555
A11 1.78188 0.00144 0.00121 -0.00184 -0.00039 1.78149
A12 2.06460 0.00189 -0.01066 0.01977 0.00908 2.07367
A13 2.17140 0.00549 0.00193 0.01081 0.01274 2.18415
A14 2.11821 0.00098 0.00000 0.00701 0.00698 2.12519
A15 2.07060 0.00189 -0.00164 -0.00416 -0.00583 2.06477
A16 2.09437 -0.00287 0.00157 -0.00275 -0.00121 2.09315
A17 1.86119 -0.00018 0.00332 0.00358 0.00688 1.86807
A18 1.92752 -0.00253 -0.00294 -0.00509 -0.00800 1.91952
A19 1.87863 0.00783 0.00048 0.00766 0.00815 1.88677
A20 1.93270 0.00058 0.00118 -0.00191 -0.00074 1.93196
A21 1.91983 -0.00273 0.00146 -0.00197 -0.00055 1.91928
A22 1.94155 -0.00269 -0.00331 -0.00181 -0.00509 1.93646
A23 1.86041 0.00143 0.00106 0.00297 0.00403 1.86443
A24 1.82161 0.00065 -0.00485 0.00856 0.00491 1.82653
A25 3.04824 -0.00233 0.00714 -0.00675 0.00074 3.04898
A26 1.36562 -0.00134 -0.00026 -0.00046 -0.00212 1.36350
A27 1.41182 0.00162 -0.00295 -0.00492 -0.00673 1.40509
A28 1.68548 -0.00091 0.00753 -0.00205 0.00407 1.68955
A29 1.86656 0.00300 0.00897 -0.00364 0.00533 1.87189
A30 3.18723 -0.00069 -0.00511 0.00810 0.00279 3.19002
A31 3.07372 0.00143 0.00371 0.00398 0.00763 3.08135
D1 3.13720 0.00169 0.01542 0.02552 0.04094 -3.10504
D2 -0.18671 -0.00008 0.13978 -0.15596 -0.01629 -0.20301
D3 0.06348 0.00026 0.01171 0.02154 0.03330 0.09679
D4 1.14237 0.00109 0.01404 0.02480 0.03886 1.18124
D5 -2.18154 -0.00068 0.13840 -0.15668 -0.01837 -2.19991
D6 -1.93135 -0.00034 0.01033 0.02082 0.03123 -1.90012
D7 -1.10327 0.00084 0.01535 0.01803 0.03341 -1.06986
D8 1.85600 -0.00093 0.13972 -0.16345 -0.02382 1.83218
D9 2.10620 -0.00059 0.01164 0.01405 0.02578 2.13197
D10 -1.54650 -0.00072 0.09403 -0.11292 -0.01672 -1.56322
D11 1.61221 -0.00013 0.08527 -0.09482 -0.01159 1.60062
D12 2.75745 0.00031 0.08555 -0.10112 -0.01340 2.74405
D13 -0.36703 0.00089 0.07680 -0.08302 -0.00827 -0.37530
D14 0.69155 -0.00076 0.09210 -0.11182 -0.01776 0.67379
D15 -2.43292 -0.00018 0.08334 -0.09372 -0.01263 -2.44556
D16 2.25097 -0.00015 0.07282 -0.07246 -0.00011 2.25086
D17 0.28857 0.00052 0.06381 -0.06119 0.00254 0.29110
D18 -1.79154 -0.00031 0.07220 -0.07237 0.00043 -1.79111
D19 -2.97330 -0.00034 -0.00952 -0.04147 -0.05097 -3.02427
D20 0.17339 -0.00126 -0.00444 -0.06427 -0.06874 0.10465
D21 1.65055 -0.00118 -0.15696 0.16280 0.00638 1.65692
D22 -1.66988 -0.00284 -0.03436 -0.01488 -0.04968 -1.71956
D23 1.40405 -0.00143 -0.03047 -0.01188 -0.04245 1.36160
D24 3.13073 0.00155 0.00715 0.05127 0.05842 -3.09403
D25 -1.05144 0.00071 0.00890 0.04826 0.05716 -0.99428
D26 1.07115 0.00085 0.00343 0.04782 0.05122 1.12238
D27 -0.00584 0.00063 0.01219 0.02875 0.04096 0.03513
D28 2.09518 -0.00021 0.01394 0.02574 0.03970 2.13488
D29 -2.06542 -0.00007 0.00847 0.02531 0.03376 -2.03165
D30 3.11971 0.00054 0.00583 -0.00468 0.00116 3.12087
D31 1.09839 -0.00217 0.00081 -0.01216 -0.01134 1.08705
D32 -1.04964 0.00086 0.00058 -0.00710 -0.00654 -1.05619
D33 -2.44892 -0.00007 -0.02271 0.03931 0.01453 -2.43439
D34 0.66944 -0.00067 -0.01328 0.02150 0.01025 0.67969
RMS Force 0.002645 0.000300 NO
Input orientation:
---------------------------------------------------------------------
---------------------------------------------------------------------
1 7 0 -1.259152 2.379365 -1.710005
2 1 0 -2.121798 2.015046 -1.273508
3 1 0 -1.492729 2.762999 -2.626767
4 1 0 -0.892331 3.136429 -1.132087
5 7 0 1.641656 1.117529 -2.608851
6 1 0 1.631094 1.063597 -3.629993
7 1 0 2.239237 0.347395 -2.282792
8 1 0 2.074379 1.995796 -2.322937
9 8 0 0.663883 -1.197682 -1.781656
10 6 0 0.493544 -2.138463 -2.693293
11 8 0 0.966187 -3.257630 -2.559062
12 1 0 -0.395389 -2.723832 -4.534485
13 1 0 -1.334608 -1.464570 -3.634414
14 6 0 -0.331829 -1.804493 -3.931622
15 8 0 0.366608 -0.772769 -4.673969
16 1 0 -0.162012 -0.589101 -5.463080
17 78 0 -0.216989 0.600404 -1.802434
18 1 0 -1.832711 -0.670549 -0.462718
19 8 0 -1.991213 0.000887 -1.141276
---------------------------------------------------------------------
1 2 3 4 5
1 N 0.000000
2 H 1.033159 0.000000
3 H 1.020875 1.669273 0.000000
4 H 1.020634 1.670057 1.653480 0.000000
5 N 3.288592 4.092953 3.540094 3.560601 0.000000
6 H 3.710946 4.532381 3.694957 4.111429 1.022620
7 H 4.086038 4.776854 4.458816 4.348511 1.027874
8 H 3.411047 4.325457 3.661308 3.394192 1.019976
9 O 4.061830 4.282506 4.588267 4.650620 2.645845
10 C 4.944651 5.109544 5.289050 5.672962 3.453517
11 O 6.119538 6.244150 6.503756 6.809871 4.427274
12 H 5.896303 6.005948 5.911756 6.794550 4.755383
13 H 4.299404 4.277998 4.348873 5.256086 4.071506
14 C 4.827025 4.985823 4.890023 5.706511 3.765976
15 O 4.622134 5.052446 4.488856 5.423254 3.076310
16 H 4.909285 5.307999 4.588252 5.759378 3.783176
17 Pt 2.063819 2.430899 2.642699 2.708667 2.091002
18 H 3.344648 2.820172 4.072831 3.978122 4.458064
19 O 2.552748 2.022714 3.175600 3.322537 4.074114
6 7 8 9 10
6 H 0.000000
7 H 1.642478 0.000000
8 H 1.665501 1.657111 0.000000
9 O 3.076561 2.262772 3.532816 0.000000
10 C 3.524857 3.065199 4.441656 1.321047 0.000000
11 O 4.501333 3.833169 5.374229 2.222416 1.222270
12 H 4.389687 4.630745 5.767633 3.321032 2.126698
13 H 3.897054 4.228766 5.031431 2.738230 2.163789
14 C 3.488551 3.736260 4.777019 2.445816 1.525201
15 O 2.461920 3.237164 4.013575 2.938434 2.409214
16 H 3.050712 4.093562 4.641512 3.821695 3.240679
17 Pt 2.640063 2.515512 2.732840 2.002369 2.966459
18 H 5.003683 4.574892 5.082831 2.872360 3.541426
19 O 4.521524 4.395433 4.680281 2.982649 3.627616
11 12 13 14 15
11 O 0.000000
12 H 2.457870 0.000000
13 H 3.108875 1.810525 0.000000
14 C 2.383354 1.101212 1.099748 0.000000
15 O 3.317658 2.099224 2.110308 1.450292 0.000000
16 H 4.102097 2.339622 2.342103 1.962493 0.967403
17 Pt 4.105705 4.306561 2.978143 3.214056 3.236031
18 H 4.349883 4.781333 3.307299 3.946108 4.752062
19 O 4.623232 4.635150 2.965541 3.714699 4.317150
16 17 18 19
16 H 0.000000
17 Pt 3.849450 0.000000
18 H 5.272712 2.453715 0.000000
19 O 4.729911 1.986057 0.967673 0.000000
Deg. of freedom 51
---------------------------------------------------------------------
---------------------------------------------------------------------
1 7 0 -2.517469 -0.126026 0.698906
2 1 0 -2.641967 0.868002 0.951540
3 1 0 -2.536423 -0.685791 1.552422
4 1 0 -3.299095 -0.416357 0.110294
5 7 0 -0.196549 -1.901585 -0.809591
6 1 0 0.270393 -2.447538 -0.081819
7 1 0 0.508126 -1.721869 -1.535992
8 1 0 -0.941620 -2.461433 -1.224065
9 8 0 1.160040 0.365404 -0.954237
10 6 0 2.296558 0.429689 -0.283893
11 8 0 3.343773 0.756742 -0.822707
12 1 0 3.299406 0.258132 1.583648
13 1 0 1.563756 0.753324 1.726143
14 6 0 2.277681 0.099046 1.204917
15 8 0 1.906376 -1.295145 1.352266
16 1 0 1.918620 -1.489524 2.299861
17 78 0 -0.639458 0.030044 -0.142560
18 1 0 -0.583214 2.482760 -0.100822
19 8 0 -0.926136 1.865215 0.560566
---------------------------------------------------------------------
B after Tr= 0.000000 0.000000 0.000000
Rot= 0.998748 0.049549 -0.002243 0.006514 Ang= 5.73 deg.
AccDes= 0.00D+00
guess.
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
0
0
NFock= 12 Conv=0.72D-08 -V/T= 2.1546
NMatT=0.
-------------------------------------------------------------------
Number Number X Y Z
-------------------------------------------------------------------
1 7 -0.000460470 0.000039605 0.000321628
2 1 0.000144899 -0.000137145 0.000123688
3 1 -0.000396741 0.000410775 0.000396249
4 1 0.000822530 -0.000714306 0.000377669
5 7 0.001696934 -0.000538459 0.003657950
6 1 -0.001831589 -0.000910042 -0.000043504
7 1 -0.000562755 0.001350611 -0.001444588
8 1 0.000121934 -0.000197489 -0.000811004
9 8 0.002910257 -0.000004067 0.003628239
10 6 -0.003569610 0.001637349 0.001603001
11 8 0.003120979 -0.005447745 0.000691495
12 1 -0.000250980 0.002247734 0.000814178
13 1 -0.000574863 0.001242675 0.000493587
14 6 0.001750035 -0.002520958 -0.004136191
15 8 -0.001436830 0.000792460 -0.000428783
16 1 0.000371937 0.000350589 -0.000083763
17 78 -0.001088262 0.002628236 -0.005743358
18 1 -0.000801732 -0.001299629 0.000945053
19 8 0.000034327 0.001069806 -0.000361545
-------------------------------------------------------------------
Berny optimization.
DE= -6.71D-04 DEPred=-6.77D-04 R= 9.91D-01
TightC=F SS= 1.41D+00 RLast= 1.92D-01 DXNew= 2.8541D+00 5.7524D-01
ITU= 1 1 1 0 -1 1 1 1 1 0 -1 1 0 -1 0 -1 -1 1 1 0
ITU= 1 0 0
Eigenvalues --- 0.00026 0.00191 0.00234 0.00247 0.00285
Eigenvalues --- 0.00591 0.01033 0.02549 0.03789 0.04314
Eigenvalues --- 0.04538 0.04910 0.06284 0.06443 0.06609
Eigenvalues --- 0.07354 0.09336 0.11313 0.11995 0.12861
Eigenvalues --- 0.13314 0.14182 0.14755 0.15355 0.15693
Eigenvalues --- 0.15968 0.16032 0.16385 0.16586 0.18865
Eigenvalues --- 0.19963 0.20924 0.21836 0.22819 0.24968
Eigenvalues --- 0.25927 0.31688 0.34564 0.35361 0.36654
Eigenvalues --- 0.42534 0.42653 0.43776 0.44157 0.44173
Eigenvalues --- 0.44208 0.44537 0.49973 0.55489 0.63588
R1 1.95239 -0.00003 0.00003 0.00041 0.00044 1.95282
R2 1.92917 -0.00010 0.00000 -0.00003 -0.00003 1.92914
R3 1.92872 -0.00001 0.00000 0.00003 0.00003 1.92874
R4 3.90005 -0.00034 -0.00005 -0.00397 -0.00402 3.89603
R5 1.93247 0.00011 0.00001 0.00149 0.00150 1.93397
R6 1.94240 -0.00179 -0.00003 -0.00475 -0.00478 1.93762
R7 1.92747 -0.00035 -0.00002 -0.00136 -0.00138 1.92610
R8 3.95142 -0.00110 -0.00016 -0.00003 -0.00018 3.95124
R9 2.49642 0.00201 0.00015 0.00184 0.00199 2.49841
R10 3.78393 0.00257 0.00013 0.01514 0.01528 3.79921
R11 2.30976 0.00627 0.00009 0.00474 0.00484 2.31459
R12 2.88221 0.00325 0.00004 0.00859 0.00863 2.89084
R13 2.08099 -0.00231 -0.00008 -0.00215 -0.00224 2.07875
R14 2.07822 0.00105 0.00002 0.00332 0.00334 2.08156
R15 2.74066 0.00055 0.00005 0.00053 0.00058 2.74123
R16 1.82813 -0.00007 0.00000 0.00013 0.00013 1.82826
R17 3.75310 0.00094 0.00009 0.00822 0.00832 3.76142
R18 1.82864 0.00142 0.00012 0.00093 0.00105 1.82969
A1 1.89745 -0.00013 0.00001 0.00229 0.00232 1.89977
A2 1.89909 0.00045 -0.00004 -0.00005 -0.00021 1.89888
A3 1.70782 -0.00015 -0.00005 -0.00682 -0.00692 1.70090
A4 1.88807 0.00029 0.00003 0.00203 0.00210 1.89017
A5 1.98149 0.00145 0.00013 0.01570 0.01585 1.99734
A6 2.07516 -0.00187 -0.00010 -0.01353 -0.01364 2.06152
A7 1.85798 0.00006 0.00006 -0.00473 -0.00460 1.85338
A8 1.90679 0.00091 0.00009 0.00546 0.00573 1.91251
A9 1.94215 -0.00325 -0.00029 -0.04258 -0.04272 1.89944
A10 1.88555 -0.00052 0.00000 0.00402 0.00348 1.88904
A11 1.78149 0.00122 -0.00001 0.01561 0.01529 1.79678
A12 2.07367 0.00155 0.00015 0.02208 0.02208 2.09575
A13 2.18415 -0.00296 0.00021 -0.00363 -0.00342 2.18073
A14 2.12519 0.00093 0.00012 0.00309 0.00319 2.12838
A15 2.06477 -0.00269 -0.00010 -0.00363 -0.00373 2.06104
A16 2.09315 0.00177 -0.00002 0.00063 0.00060 2.09375
A17 1.86807 0.00076 0.00011 0.00420 0.00427 1.87234
A18 1.91952 -0.00079 -0.00013 -0.00785 -0.00795 1.91157
A19 1.88677 0.00126 0.00014 0.01249 0.01260 1.89937
A20 1.93196 0.00025 -0.00001 0.00141 0.00140 1.93336
A21 1.91928 -0.00019 -0.00001 0.00229 0.00220 1.92148
A22 1.93646 -0.00120 -0.00008 -0.01172 -0.01178 1.92467
A23 1.86443 0.00092 0.00007 0.00220 0.00226 1.86669
A24 1.82653 0.00102 0.00008 0.00717 0.00667 1.83319
A25 3.04898 -0.00133 0.00001 -0.01039 -0.01057 3.03841
A26 1.36350 -0.00124 -0.00004 -0.00394 -0.00330 1.36020
A27 1.40509 0.00027 -0.00011 -0.00008 -0.00072 1.40437
A28 1.68955 -0.00003 0.00007 -0.00192 -0.00114 1.68840
A29 1.87189 0.00190 0.00009 0.00773 0.00781 1.87970
A30 3.19002 -0.00022 0.00005 0.00323 0.00337 3.19339
A31 3.08135 -0.00026 0.00013 -0.01153 -0.01135 3.07000
D1 -3.10504 0.00011 0.00068 0.03688 0.03754 -3.06751
D2 -0.20301 0.00027 -0.00027 -0.10321 -0.10349 -0.30650
D3 0.09679 0.00037 0.00056 0.04841 0.04889 0.14567
D4 1.18124 -0.00016 0.00065 0.03246 0.03312 1.21435
D5 -2.19991 -0.00001 -0.00031 -0.10763 -0.10791 -2.30782
D6 -1.90012 0.00010 0.00052 0.04399 0.04447 -1.85565
D7 -1.06986 -0.00025 0.00056 0.02631 0.02692 -1.04294
D8 1.83218 -0.00010 -0.00040 -0.11377 -0.11410 1.71808
D9 2.13197 0.00001 0.00043 0.03784 0.03827 2.17025
D10 -1.56322 -0.00015 -0.00028 -0.04397 -0.04486 -1.60808
D11 1.60062 0.00015 -0.00019 -0.02872 -0.02830 1.57231
D12 2.74405 0.00044 -0.00022 -0.02959 -0.03028 2.71376
D13 -0.37530 0.00075 -0.00014 -0.01433 -0.01373 -0.38903
D14 0.67379 -0.00064 -0.00030 -0.05828 -0.05924 0.61454
D15 -2.44556 -0.00034 -0.00021 -0.04303 -0.04269 -2.48825
D16 2.25086 -0.00007 0.00000 -0.04986 -0.04980 2.20106
D17 0.29110 0.00046 0.00004 -0.03474 -0.03448 0.25662
D18 -1.79111 -0.00081 0.00001 -0.06872 -0.06911 -1.86022
D19 -3.02427 0.00018 -0.00085 0.05980 0.05894 -2.96532
D20 0.10465 0.00143 -0.00115 0.06771 0.06657 0.17121
D21 1.65692 0.00080 0.00011 0.14380 0.14370 1.80063
D22 -1.71956 0.00102 -0.00083 0.00699 0.00629 -1.71328
D23 1.36160 0.00077 -0.00071 -0.00509 -0.00573 1.35587
D24 -3.09403 -0.00056 0.00097 -0.01434 -0.01333 -3.10736
D25 -0.99428 -0.00025 0.00095 -0.01457 -0.01361 -1.00789
D26 1.12238 -0.00140 0.00085 -0.02585 -0.02503 1.09735
D27 0.03513 0.00067 0.00068 -0.00656 -0.00585 0.02928
D28 2.13488 0.00098 0.00066 -0.00679 -0.00613 2.12875
D29 -2.03165 -0.00018 0.00056 -0.01807 -0.01754 -2.04919
D30 3.12087 0.00081 0.00002 -0.01014 -0.01008 3.11079
D31 1.08705 -0.00071 -0.00019 -0.02352 -0.02373 1.06332
D32 -1.05619 -0.00008 -0.00011 -0.01893 -0.01905 -1.07524
D33 -2.43439 0.00017 0.00024 -0.00197 -0.00107 -2.43546
D34 0.67969 -0.00023 0.00017 -0.01854 -0.01889 0.66080
RMS Force 0.001306 0.000300 NO
Input orientation:
---------------------------------------------------------------------
---------------------------------------------------------------------
1 7 0 -1.266755 2.383455 -1.679672
2 1 0 -2.101708 2.019064 -1.191855
3 1 0 -1.552867 2.767345 -2.581294
4 1 0 -0.864059 3.138371 -1.123203
5 7 0 1.615661 1.109772 -2.643146
6 1 0 1.554790 1.003198 -3.659172
7 1 0 2.231648 0.359354 -2.313356
8 1 0 2.052749 2.002836 -2.418973
9 8 0 0.654653 -1.199628 -1.768986
10 6 0 0.471700 -2.148231 -2.671554
11 8 0 0.891512 -3.287304 -2.508840
12 1 0 -0.373821 -2.708969 -4.547844
13 1 0 -1.294793 -1.412055 -3.680234
14 6 0 -0.295440 -1.791475 -3.946078
15 8 0 0.448975 -0.780758 -4.673081
16 1 0 -0.044203 -0.596457 -5.484751
17 78 0 -0.230013 0.605456 -1.799914
18 1 0 -1.848480 -0.671517 -0.450433
19 8 0 -2.003721 0.007900 -1.122563
---------------------------------------------------------------------
1 2 3 4 5
1 N 0.000000
2 H 1.033389 0.000000
3 H 1.020859 1.670836 0.000000
4 H 1.020647 1.670131 1.654735 0.000000
5 N 3.295280 4.092908 3.576443 3.546047 0.000000
6 H 3.712768 4.526546 3.732501 4.103770 1.023412
7 H 4.091133 4.773928 4.493637 4.326985 1.025344
8 H 3.422067 4.331928 3.689349 3.387658 1.019246
9 O 4.066727 4.276750 4.611927 4.641310 2.649722
10 C 4.954012 5.116473 5.316945 5.668316 3.453120
11 O 6.123981 6.233086 6.529856 6.803772 4.458330
12 H 5.912404 6.050005 5.936959 6.794106 4.708364
13 H 4.290563 4.314594 4.329163 5.237395 3.988220
14 C 4.848719 5.036721 4.922052 5.709231 3.710413
15 O 4.681503 5.144311 4.579518 5.448418 3.009301
16 H 4.985291 5.431688 4.692685 5.800362 3.706896
17 Pt 2.061691 2.423070 2.652218 2.697333 2.090906
18 H 3.343992 2.802331 4.056319 3.992111 4.470040
19 O 2.548872 2.014742 3.153681 3.331467 4.077526
6 7 8 9 10
6 H 0.000000
7 H 1.638260 0.000000
8 H 1.668932 1.656561 0.000000
9 O 3.038996 2.283348 3.554284 0.000000
10 C 3.475626 3.084429 4.449142 1.322100 0.000000
11 O 4.491281 3.890025 5.416837 2.227527 1.224829
12 H 4.276618 4.603913 5.711518 3.325345 2.133026
13 H 3.735507 4.176366 4.945533 2.738308 2.163305
14 C 3.363905 3.698380 4.716231 2.447997 1.529768
15 O 2.330952 3.169555 3.924473 2.941347 2.424172
16 H 2.906615 4.018808 4.533490 3.828724 3.253957
17 Pt 2.607788 2.526651 2.747163 2.010453 2.972365
18 H 4.968191 4.602241 5.123173 2.878048 3.535152
19 O 4.481964 4.413600 4.702701 2.990475 3.629875
11 12 13 14 15
11 O 0.000000
12 H 2.468416 0.000000
13 H 3.109445 1.811883 0.000000
14 C 2.389982 1.100028 1.101516 0.000000
15 O 3.341040 2.100160 2.103570 1.450598 0.000000
16 H 4.119741 2.334341 2.342105 1.964358 0.967471
17 Pt 4.112661 4.307808 2.956300 3.218008 3.261549
18 H 4.311257 4.807765 3.359550 3.985696 4.808429
19 O 4.600273 4.665887 3.010072 3.758751 4.386785
16 17 18 19
16 H 0.000000
17 Pt 3.880353 0.000000
18 H 5.348402 2.463980 0.000000
19 O 4.820129 1.990457 0.968228 0.000000
Deg. of freedom 51
---------------------------------------------------------------------
---------------------------------------------------------------------
1 7 0 -2.530959 -0.157144 0.669320
2 1 0 -2.672676 0.836391 0.915686
3 1 0 -2.571646 -0.717367 1.521757
4 1 0 -3.288822 -0.454695 0.053830
5 7 0 -0.168992 -1.868177 -0.864417
6 1 0 0.326615 -2.387054 -0.134683
7 1 0 0.523378 -1.669022 -1.594001
8 1 0 -0.896858 -2.456810 -1.267636
9 8 0 1.159657 0.423202 -0.937174
10 6 0 2.293842 0.475521 -0.259800
11 8 0 3.330086 0.892746 -0.762122
12 1 0 3.300494 0.154610 1.593161
13 1 0 1.549383 0.585686 1.768384
14 6 0 2.286582 0.001865 1.194774
15 8 0 1.945876 -1.407801 1.226344
16 1 0 1.976666 -1.684800 2.152801
17 78 0 -0.642933 0.033799 -0.136578
18 1 0 -0.595928 2.492213 0.022137
19 8 0 -0.946206 1.839033 0.645135
---------------------------------------------------------------------
B after Tr= 0.000000 0.000000 0.000000
Rot= 0.999569 -0.029116 -0.000571 -0.003789 Ang= -3.37 deg.
AccDes= 0.00D+00
guess.
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
0
0
NFock= 12 Conv=0.60D-08 -V/T= 2.1547
NMatT=0.
-------------------------------------------------------------------
Number Number X Y Z
-------------------------------------------------------------------
1 7 0.000019098 0.000388652 0.001415787
2 1 -0.000424061 -0.000219420 -0.000573172
3 1 -0.000200716 0.000045147 0.000330578
4 1 0.000588470 -0.000437378 -0.000012299
5 7 -0.000077690 0.000290006 0.001938797
6 1 -0.000838742 -0.000796753 -0.000034473
7 1 0.000149824 0.000208580 -0.000352298
8 1 -0.000090631 0.000217493 -0.000427282
9 8 0.001169061 0.000342351 0.002049148
10 6 -0.001512660 0.000709943 0.000444205
11 8 0.001030564 -0.001354530 0.000121419
12 1 0.000112264 0.001738159 0.000489371
13 1 -0.000052491 -0.000005091 0.000260927
14 6 -0.000238804 -0.001547327 -0.001721295
15 8 -0.000076526 0.000480510 0.000077298
16 1 0.000199914 -0.000100912 0.000118922
17 78 -0.000382004 -0.000622651 -0.004496922
18 1 -0.000344456 -0.000928022 0.000427034
19 8 0.000969584 0.001591243 -0.000055744
-------------------------------------------------------------------
Berny optimization.
GSVD: received Info= 1 from GESDD.
DE= -5.48D-04 DEPred=-4.60D-04 R= 1.19D+00
ITU= 1 1 1 1 0 -1 1 1 1 1 0 -1 1 0 -1 0 -1 -1 1 1
ITU= 0 1 0 0
Eigenvalues --- 0.00021 0.00190 0.00238 0.00266 0.00300
Eigenvalues --- 0.00585 0.01121 0.02570 0.03844 0.04274
Eigenvalues --- 0.04487 0.04877 0.06145 0.06507 0.06759
Eigenvalues --- 0.07299 0.08658 0.10550 0.11391 0.11993
Eigenvalues --- 0.13020 0.14121 0.14705 0.15287 0.15638
Eigenvalues --- 0.15969 0.16034 0.16312 0.16568 0.18529
Eigenvalues --- 0.20346 0.20702 0.21560 0.23554 0.25003
Eigenvalues --- 0.26018 0.32484 0.34568 0.35431 0.35953
Eigenvalues --- 0.42584 0.42704 0.43746 0.44154 0.44189
Eigenvalues --- 0.44211 0.44524 0.50313 0.55528 0.64622
R1 1.95282 0.00013 0.00072 0.00068 0.00140 1.95422
R2 1.92914 -0.00021 -0.00005 -0.00016 -0.00021 1.92893
R3 1.92874 -0.00009 0.00004 -0.00047 -0.00043 1.92832
R4 3.89603 -0.00010 -0.00661 0.00747 0.00086 3.89689
R5 1.93397 0.00017 0.00246 0.00214 0.00460 1.93857
R6 1.93762 -0.00017 -0.00786 0.00361 -0.00424 1.93338
R7 1.92610 0.00005 -0.00227 0.00005 -0.00221 1.92388
R8 3.95124 -0.00122 -0.00030 -0.00750 -0.00780 3.94344
R9 2.49841 0.00027 0.00327 -0.00198 0.00129 2.49970
R10 3.79921 0.00008 0.02512 -0.01921 0.00590 3.80511
R11 2.31459 0.00163 0.00795 -0.00416 0.00379 2.31838
R12 2.89084 0.00079 0.01419 -0.00703 0.00716 2.89800
R13 2.07875 -0.00173 -0.00368 -0.00297 -0.00665 2.07211
R14 2.08156 0.00011 0.00549 -0.00390 0.00160 2.08316
R15 2.74123 0.00022 0.00095 0.00146 0.00241 2.74365
R16 1.82826 -0.00023 0.00021 -0.00064 -0.00043 1.82782
R17 3.76142 -0.00063 0.01367 -0.00745 0.00621 3.76763
R18 1.82969 0.00088 0.00173 0.00108 0.00281 1.83249
A1 1.89977 -0.00036 0.00381 -0.00534 -0.00143 1.89834
A2 1.89888 0.00051 -0.00034 0.00809 0.00737 1.90625
A3 1.70090 0.00007 -0.01138 -0.00035 -0.01188 1.68901
A4 1.89017 0.00025 0.00345 -0.00158 0.00199 1.89216
A5 1.99734 0.00058 0.02607 -0.00451 0.02167 2.01901
A6 2.06152 -0.00104 -0.02243 0.00394 -0.01852 2.04300
A7 1.85338 -0.00002 -0.00756 -0.00352 -0.01072 1.84265
A8 1.91251 0.00061 0.00942 0.00505 0.01564 1.92815
A9 1.89944 -0.00157 -0.07023 -0.01969 -0.08900 1.81044
A10 1.88904 -0.00019 0.00572 0.00095 0.00376 1.89279
A11 1.79678 0.00058 0.02514 0.00315 0.02639 1.82317
A12 2.09575 0.00054 0.03630 0.01256 0.04789 2.14364
A13 2.18073 -0.00253 -0.00562 -0.00481 -0.01043 2.17029
A14 2.12838 0.00057 0.00525 -0.00239 0.00285 2.13123
A15 2.06104 -0.00146 -0.00614 0.00504 -0.00111 2.05993
A16 2.09375 0.00090 0.00099 -0.00271 -0.00174 2.09201
A17 1.87234 0.00074 0.00701 -0.00380 0.00312 1.87546
A18 1.91157 -0.00019 -0.01307 0.00261 -0.01040 1.90118
A19 1.89937 -0.00064 0.02072 -0.00683 0.01385 1.91323
A20 1.93336 -0.00003 0.00230 0.00138 0.00368 1.93705
A21 1.92148 -0.00003 0.00362 -0.00888 -0.00544 1.91605
A22 1.92467 0.00015 -0.01937 0.01486 -0.00445 1.92023
A23 1.86669 0.00007 0.00372 -0.00474 -0.00102 1.86568
A24 1.83319 0.00063 0.01096 0.01020 0.00633 1.83952
A25 3.03841 -0.00120 -0.01737 -0.03134 -0.04657 2.99184
A26 1.36020 -0.00131 -0.00543 -0.00730 0.00230 1.36250
A27 1.40437 0.00049 -0.00119 0.00840 -0.00687 1.39750
A28 1.68840 0.00021 -0.00188 -0.00935 0.00389 1.69230
A29 1.87970 0.00088 0.01284 -0.01082 0.00199 1.88169
A30 3.19339 -0.00067 0.00554 0.00290 0.00863 3.20202
A31 3.07000 0.00027 -0.01866 0.02011 0.00180 3.07180
D1 -3.06751 -0.00013 0.06171 0.00646 0.06769 -2.99982
D2 -0.30650 -0.00016 -0.17014 -0.27634 -0.44558 -0.75208
D3 0.14567 -0.00040 0.08037 -0.01365 0.06589 0.21156
D4 1.21435 0.00003 0.05445 0.01441 0.06851 1.28286
D5 -2.30782 0.00000 -0.17741 -0.26840 -0.44476 -2.75258
D6 -1.85565 -0.00024 0.07311 -0.00570 0.06671 -1.78894
D7 -1.04294 0.00011 0.04426 0.01758 0.06163 -0.98131
D8 1.71808 0.00008 -0.18759 -0.26523 -0.45165 1.26643
D9 2.17025 -0.00017 0.06292 -0.00253 0.05983 2.23007
D10 -1.60808 -0.00044 -0.07375 -0.21027 -0.29039 -1.89848
D11 1.57231 0.00001 -0.04654 -0.17114 -0.21086 1.36145
D12 2.71376 -0.00008 -0.04979 -0.20012 -0.25579 2.45797
D13 -0.38903 0.00037 -0.02257 -0.16098 -0.17626 -0.56528
D14 0.61454 -0.00064 -0.09740 -0.21149 -0.31600 0.29854
D15 -2.48825 -0.00019 -0.07018 -0.17235 -0.23646 -2.72471
D16 2.20106 -0.00008 -0.08188 -0.17110 -0.25292 1.94814
D17 0.25662 0.00011 -0.05670 -0.16437 -0.22007 0.03655
D18 -1.86022 -0.00049 -0.11363 -0.17446 -0.28991 -2.15013
D19 -2.96532 -0.00045 0.09691 -0.05326 0.04364 -2.92168
D20 0.17121 0.00032 0.10944 -0.06615 0.04330 0.21451
D21 1.80063 0.00033 0.23626 0.28877 0.52222 2.32285
D22 -1.71328 0.00040 0.01034 0.01434 0.02668 -1.68660
D23 1.35587 0.00069 -0.00941 0.03229 0.02369 1.37956
D24 -3.10736 -0.00068 -0.02192 -0.00579 -0.02764 -3.13500
D25 -1.00789 -0.00039 -0.02238 -0.00491 -0.02727 -1.03516
D26 1.09735 -0.00072 -0.04114 0.01063 -0.03060 1.06675
D27 0.02928 0.00007 -0.00961 -0.01841 -0.02796 0.00132
D28 2.12875 0.00037 -0.01007 -0.01753 -0.02759 2.10116
D29 -2.04919 0.00004 -0.02884 -0.00199 -0.03092 -2.08011
D30 3.11079 0.00028 -0.01657 -0.02824 -0.04476 3.06603
D31 1.06332 -0.00023 -0.03902 -0.01454 -0.05357 1.00975
D32 -1.07524 -0.00027 -0.03133 -0.02026 -0.05162 -1.12686
D33 -2.43546 0.00017 -0.00176 0.02999 0.03407 -2.40139
D34 0.66080 -0.00034 -0.03106 -0.00822 -0.04435 0.61645
RMS Force 0.000644 0.000300 NO
Input orientation:
---------------------------------------------------------------------
---------------------------------------------------------------------
1 7 0 -1.258222 2.407438 -1.607147
2 1 0 -2.054389 2.043185 -1.056817
3 1 0 -1.616875 2.824837 -2.466839
4 1 0 -0.782938 3.133454 -1.070241
5 7 0 1.565883 1.087832 -2.691223
6 1 0 1.485032 0.733647 -3.650587
7 1 0 2.234677 0.469340 -2.225484
8 1 0 1.946263 2.032176 -2.691118
9 8 0 0.623164 -1.192089 -1.756705
10 6 0 0.454996 -2.146656 -2.656859
11 8 0 0.832903 -3.297939 -2.464894
12 1 0 -0.296389 -2.692438 -4.580533
13 1 0 -1.252043 -1.397897 -3.747362
14 6 0 -0.243399 -1.781536 -3.972431
15 8 0 0.529195 -0.769353 -4.669943
16 1 0 0.093418 -0.619549 -5.520364
17 78 0 -0.273614 0.609279 -1.829896
18 1 0 -1.893785 -0.667667 -0.472444
19 8 0 -2.048050 0.024292 -1.134061
---------------------------------------------------------------------
1 2 3 4 5
1 N 0.000000
2 H 1.034130 0.000000
3 H 1.020747 1.670497 0.000000
4 H 1.020422 1.674949 1.655651 0.000000
5 N 3.300326 4.085383 3.632834 3.511283 0.000000
6 H 3.808237 4.579305 3.923795 4.190578 1.025848
7 H 4.042142 4.715810 4.521181 4.187851 1.023099
8 H 3.403607 4.321606 3.657125 3.359850 1.018074
9 O 4.064305 4.257480 4.653790 4.599856 2.638196
10 C 4.977628 5.139252 5.389295 5.650610 3.420111
11 O 6.136763 6.232716 6.594680 6.776343 4.452356
12 H 5.981211 6.158998 6.054065 6.819083 4.618223
13 H 4.365906 4.441153 4.427677 5.283954 3.903202
14 C 4.916497 5.138967 5.037055 5.733318 3.626054
15 O 4.761048 5.257371 4.730484 5.469135 2.905028
16 H 5.128630 5.623742 4.910490 5.886987 3.617643
17 Pt 2.062146 2.413482 2.668098 2.684762 2.086779
18 H 3.338827 2.777770 4.031362 4.004980 4.469235
19 O 2.554804 2.020381 3.131336 3.357301 4.076319
6 7 8 9 10
6 H 0.000000
7 H 1.631792 0.000000
8 H 1.679135 1.656036 0.000000
9 O 2.835148 2.361583 3.608269 0.000000
10 C 3.216304 3.193240 4.437081 1.322784 0.000000
11 O 4.252626 4.026746 5.449852 2.231620 1.226833
12 H 3.971941 4.685018 5.560697 3.327255 2.136112
13 H 3.470508 4.237913 4.807309 2.742531 2.159588
14 C 3.068747 3.776127 4.580479 2.451086 1.533557
15 O 2.052247 3.227756 3.711118 2.945249 2.440282
16 H 2.695143 4.077610 4.297594 3.843639 3.265341
17 Pt 2.534407 2.543147 2.773841 2.013578 2.968150
18 H 4.845687 4.627109 5.192075 2.873914 3.532117
19 O 4.395310 4.441961 4.733979 3.000442 3.646528
11 12 13 14 15
11 O 0.000000
12 H 2.473430 0.000000
13 H 3.098691 1.811984 0.000000
14 C 2.393861 1.096511 1.102361 0.000000
15 O 3.368713 2.094717 2.102149 1.451875 0.000000
16 H 4.129952 2.309134 2.357885 1.964626 0.967242
17 Pt 4.110226 4.297424 2.943256 3.210509 3.257452
18 H 4.280539 4.850543 3.416162 4.026710 4.847697
19 O 4.594368 4.725156 3.079868 3.817607 4.446855
16 17 18 19
16 H 0.000000
17 Pt 3.906953 0.000000
18 H 5.425199 2.469458 0.000000
19 O 4.923420 1.993745 0.969713 0.000000
Deg. of freedom 51
---------------------------------------------------------------------
---------------------------------------------------------------------
1 7 0 -2.576669 -0.182487 0.560531
2 1 0 -2.745510 0.817333 0.763698
3 1 0 -2.687176 -0.716191 1.423591
4 1 0 -3.270315 -0.510362 -0.112236
5 7 0 -0.111774 -1.838374 -0.879776
6 1 0 0.564709 -2.197462 -0.197288
7 1 0 0.431896 -1.626667 -1.720213
8 1 0 -0.797786 -2.553997 -1.111609
9 8 0 1.147267 0.479528 -0.926955
10 6 0 2.283752 0.520365 -0.251313
11 8 0 3.304552 1.012433 -0.721372
12 1 0 3.314771 0.064125 1.563024
13 1 0 1.563018 0.471400 1.783869
14 6 0 2.301037 -0.065676 1.165745
15 8 0 1.971127 -1.478588 1.113028
16 1 0 2.060773 -1.821948 2.012820
17 78 0 -0.640607 0.030530 -0.116769
18 1 0 -0.626236 2.489579 0.109270
19 8 0 -0.989244 1.814216 0.702947
---------------------------------------------------------------------
B after Tr= 0.000000 0.000000 0.000000
Rot= 0.999770 -0.020477 0.000578 -0.006395 Ang= -2.46 deg.
AccDes= 0.00D+00
guess.
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
0
0
NFock= 12 Conv=0.67D-08 -V/T= 2.1547
NMatT=0.
-------------------------------------------------------------------
Number Number X Y Z
-------------------------------------------------------------------
1 7 -0.001157279 -0.000891679 -0.000162312
2 1 -0.000696501 0.000379650 -0.001236425
3 1 -0.000151052 -0.000002380 0.000005173
4 1 0.000295350 -0.000650659 -0.000085612
5 7 0.000118541 -0.001634817 0.001515943
6 1 -0.000227129 0.000638836 -0.002389972
7 1 0.001053211 0.000479774 0.000909122
8 1 -0.000824365 0.000635276 -0.000388377
9 8 -0.002019818 -0.001120923 -0.002513059
10 6 0.000628237 -0.000962079 0.000624435
11 8 -0.000183682 0.001525074 -0.000714729
12 1 -0.000070348 -0.000024547 -0.000251160
13 1 0.000118535 -0.000360141 -0.000428186
14 6 -0.000978561 -0.000566898 0.001344092
15 8 0.000675006 -0.000356925 -0.000060739
16 1 0.000297949 0.000374633 0.000056443
17 78 0.001658139 0.001407112 0.003452408
18 1 -0.000239608 -0.000040143 -0.000593415
19 8 0.001703374 0.001170836 0.000916370
-------------------------------------------------------------------
Berny optimization.
DE= -3.08D-04 DEPred=-5.75D-04 R= 5.36D-01
TightC=F SS= 1.41D+00 RLast= 1.23D+00 DXNew= 2.8541D+00 3.6891D+00
Trust test= 5.36D-01 RLast= 1.23D+00 DXMaxT set to 2.85D+00
ITU= 1 1 1 1 1 0 -1 1 1 1 1 0 -1 1 0 -1 0 -1 -1 1
ITU= 1 0 1 0 0
Eigenvalues --- 0.00079 0.00194 0.00223 0.00252 0.00325
Eigenvalues --- 0.00580 0.01103 0.02549 0.03524 0.04151
Eigenvalues --- 0.04463 0.04860 0.06037 0.06607 0.06718
Eigenvalues --- 0.07208 0.07628 0.09919 0.11204 0.11680
Eigenvalues --- 0.12804 0.13924 0.14708 0.14910 0.15641
Eigenvalues --- 0.15962 0.16013 0.16162 0.16564 0.17460
Eigenvalues --- 0.20312 0.20461 0.21632 0.24006 0.24960
Eigenvalues --- 0.26054 0.32222 0.34671 0.35362 0.36028
Eigenvalues --- 0.42569 0.42707 0.43713 0.44157 0.44193
Eigenvalues --- 0.44298 0.44509 0.50352 0.55516 0.64674
DidBck=T Rises=F RFO-DIIS coefs: 0.54693 0.45307
R1 1.95422 -0.00027 -0.00063 -0.00019 -0.00082 1.95340
R2 1.92893 0.00006 0.00010 -0.00007 0.00003 1.92896
R3 1.92832 -0.00037 0.00019 -0.00057 -0.00037 1.92794
R4 3.89689 -0.00035 -0.00039 -0.00178 -0.00216 3.89473
R5 1.93857 0.00204 -0.00209 0.00372 0.00163 1.94020
R6 1.93338 0.00081 0.00192 -0.00126 0.00066 1.93404
R7 1.92388 0.00028 0.00100 -0.00024 0.00077 1.92465
R8 3.94344 0.00030 0.00353 -0.00006 0.00347 3.94691
R9 2.49970 -0.00019 -0.00059 0.00215 0.00157 2.50127
R10 3.80511 0.00060 -0.00268 0.00767 0.00499 3.81010
R11 2.31838 -0.00160 -0.00172 0.00153 -0.00018 2.31820
R12 2.89800 -0.00084 -0.00324 0.00245 -0.00080 2.89721
R13 2.07211 0.00016 0.00301 -0.00163 0.00138 2.07349
R14 2.08316 -0.00031 -0.00072 0.00104 0.00031 2.08347
R15 2.74365 0.00050 -0.00109 0.00162 0.00053 2.74418
R16 1.82782 -0.00013 0.00020 -0.00012 0.00008 1.82790
R17 3.76763 -0.00153 -0.00281 -0.00083 -0.00365 3.76399
R18 1.83249 -0.00042 -0.00127 0.00024 -0.00103 1.83146
A1 1.89834 -0.00077 0.00065 -0.00392 -0.00330 1.89504
A2 1.90625 0.00028 -0.00334 0.00494 0.00169 1.90794
A3 1.68901 0.00089 0.00538 0.00115 0.00656 1.69558
A4 1.89216 0.00036 -0.00090 0.00153 0.00059 1.89275
A5 2.01901 0.00011 -0.00982 0.00748 -0.00238 2.01663
A6 2.04300 -0.00086 0.00839 -0.01094 -0.00255 2.04045
A7 1.84265 0.00042 0.00486 0.00233 0.00698 1.84964
A8 1.92815 -0.00039 -0.00709 -0.00060 -0.00802 1.92013
A9 1.81044 0.00078 0.04032 -0.02525 0.01477 1.82520
A10 1.89279 -0.00003 -0.00170 0.00160 0.00079 1.89358
A11 1.82317 0.00107 -0.01196 0.01586 0.00444 1.82761
A12 2.14364 -0.00153 -0.02170 0.00608 -0.01532 2.12832
A13 2.17029 0.00274 0.00473 -0.00286 0.00187 2.17216
A14 2.13123 0.00007 -0.00129 0.00299 0.00169 2.13292
A15 2.05993 0.00055 0.00050 -0.00310 -0.00261 2.05732
A16 2.09201 -0.00061 0.00079 0.00015 0.00093 2.09294
A17 1.87546 0.00057 -0.00142 0.00441 0.00300 1.87845
A18 1.90118 0.00084 0.00471 -0.00145 0.00324 1.90442
A19 1.91323 -0.00204 -0.00628 0.00008 -0.00619 1.90703
A20 1.93705 -0.00037 -0.00167 0.00106 -0.00061 1.93644
A21 1.91605 0.00023 0.00246 -0.00185 0.00064 1.91669
A22 1.92023 0.00074 0.00202 -0.00211 -0.00011 1.92012
A23 1.86568 0.00079 0.00046 0.00384 0.00430 1.86997
A24 1.83952 -0.00134 -0.00287 -0.00015 0.00043 1.83995
A25 2.99184 0.00115 0.02110 -0.00630 0.01551 3.00734
A26 1.36250 -0.00017 -0.00104 -0.00643 -0.01099 1.35151
A27 1.39750 0.00066 0.00311 0.00515 0.01151 1.40901
A28 1.69230 0.00073 -0.00176 0.00211 -0.00321 1.68908
A29 1.88169 0.00026 -0.00090 0.00607 0.00517 1.88686
A30 3.20202 -0.00151 -0.00391 -0.00659 -0.01057 3.19145
A31 3.07180 0.00032 -0.00082 -0.00333 -0.00417 3.06763
D1 -2.99982 -0.00067 -0.03067 -0.08525 -0.11579 -3.11561
D2 -0.75208 -0.00003 0.20188 -0.07713 0.12456 -0.62752
D3 0.21156 -0.00099 -0.02985 -0.08192 -0.11162 0.09994
D4 1.28286 -0.00033 -0.03104 -0.08399 -0.11494 1.16793
D5 -2.75258 0.00030 0.20151 -0.07587 0.12542 -2.62716
D6 -1.78894 -0.00065 -0.03022 -0.08066 -0.11076 -1.89970
D7 -0.98131 -0.00011 -0.02792 -0.08280 -0.11066 -1.09197
D8 1.26643 0.00053 0.20463 -0.07469 0.12969 1.39612
D9 2.23007 -0.00043 -0.02711 -0.07947 -0.10649 2.12358
D10 -1.89848 0.00108 0.13157 -0.07133 0.06208 -1.83639
D11 1.36145 0.00009 0.09553 -0.06725 0.02629 1.38774
D12 2.45797 -0.00005 0.11589 -0.07030 0.04726 2.50523
D13 -0.56528 -0.00103 0.07986 -0.06622 0.01146 -0.55382
D14 0.29854 0.00012 0.14317 -0.09208 0.05325 0.35179
D15 -2.72471 -0.00087 0.10713 -0.08800 0.01745 -2.70726
D16 1.94814 0.00071 0.11459 -0.10951 0.00518 1.95331
D17 0.03655 -0.00062 0.09971 -0.10965 -0.01026 0.02629
D18 -2.15013 -0.00034 0.13135 -0.13627 -0.00451 -2.15464
D19 -2.92168 0.00008 -0.01977 -0.00014 -0.01992 -2.94160
D20 0.21451 0.00056 -0.01962 0.00770 -0.01192 0.20260
D21 2.32285 -0.00020 -0.23660 0.00429 -0.23157 2.09128
D22 -1.68660 0.00010 -0.01209 0.01300 0.00047 -1.68613
D23 1.37956 0.00064 -0.01073 0.01039 -0.00064 1.37892
D24 -3.13500 -0.00044 0.01252 0.01860 0.03111 -3.10389
D25 -1.03516 -0.00008 0.01235 0.02162 0.03397 -1.00119
D26 1.06675 0.00010 0.01386 0.01819 0.03207 1.09882
D27 0.00132 0.00003 0.01267 0.02627 0.03893 0.04024
D28 2.10116 0.00039 0.01250 0.02929 0.04179 2.14295
D29 -2.08011 0.00057 0.01401 0.02586 0.03988 -2.04023
D30 3.06603 -0.00013 0.02028 -0.00543 0.01485 3.08088
D31 1.00975 0.00026 0.02427 -0.00975 0.01451 1.02426
D32 -1.12686 0.00008 0.02339 -0.00847 0.01492 -1.11194
D33 -2.40139 -0.00078 -0.01544 -0.03904 -0.05621 -2.45760
D34 0.61645 0.00025 0.02009 -0.04385 -0.02221 0.59424
RMS Force 0.000766 0.000300 NO
Input orientation:
---------------------------------------------------------------------
---------------------------------------------------------------------
1 7 0 -1.263410 2.392809 -1.624671
2 1 0 -2.109723 2.012836 -1.168708
3 1 0 -1.538040 2.836364 -2.502050
4 1 0 -0.844635 3.101459 -1.021926
5 7 0 1.582793 1.099313 -2.685500
6 1 0 1.497585 0.782331 -3.658329
7 1 0 2.258977 0.471402 -2.242833
8 1 0 1.956037 2.046564 -2.658935
9 8 0 0.633990 -1.203328 -1.753607
10 6 0 0.452975 -2.153242 -2.657404
11 8 0 0.840814 -3.303944 -2.483202
12 1 0 -0.358143 -2.688663 -4.562320
13 1 0 -1.257231 -1.361686 -3.716534
14 6 0 -0.265091 -1.777103 -3.958713
15 8 0 0.525306 -0.791279 -4.674381
16 1 0 0.074262 -0.618024 -5.512344
17 78 0 -0.248979 0.608382 -1.810339
18 1 0 -1.871539 -0.682628 -0.465992
19 8 0 -2.020120 0.028791 -1.107159
---------------------------------------------------------------------
1 2 3 4 5
1 N 0.000000
2 H 1.033696 0.000000
3 H 1.020763 1.668180 0.000000
4 H 1.020224 1.675438 1.655854 0.000000
5 N 3.301418 4.095102 3.576395 3.559280 0.000000
6 H 3.788469 4.552475 3.843312 4.220778 1.026710
7 H 4.059697 4.755555 4.480801 4.247378 1.023450
8 H 3.399180 4.330395 3.585662 3.411212 1.018480
9 O 4.068040 4.267761 4.647256 4.610085 2.659098
10 C 4.967806 5.112714 5.374425 5.654243 3.443311
11 O 6.133338 6.221071 6.585035 6.782718 4.469914
12 H 5.938910 6.057123 6.013551 6.804159 4.651715
13 H 4.297926 4.313417 4.379207 5.229801 3.896830
14 C 4.881861 5.054745 5.002634 5.723719 3.648221
15 O 4.758010 5.205400 4.704914 5.510951 2.940793
16 H 5.095929 5.527965 4.857385 5.902777 3.635376
17 Pt 2.061000 2.417964 2.665342 2.681760 2.088614
18 H 3.342255 2.795723 4.079223 3.960165 4.475929
19 O 2.535549 1.987021 3.171843 3.290945 4.076538
6 7 8 9 10
6 H 0.000000
7 H 1.637077 0.000000
8 H 1.675485 1.657121 0.000000
9 O 2.883852 2.384249 3.623427 0.000000
10 C 3.272713 3.212828 4.460669 1.323613 0.000000
11 O 4.302315 4.040074 5.468322 2.233310 1.226736
12 H 4.038406 4.713316 5.603631 3.328576 2.138526
13 H 3.491305 4.230333 4.802059 2.730361 2.161740
14 C 3.122172 3.790902 4.609041 2.449501 1.533136
15 O 2.110436 3.242284 3.763292 2.951697 2.434824
16 H 2.724741 4.080383 4.333942 3.844994 3.263587
17 Pt 2.548688 2.548658 2.765968 2.016221 2.972680
18 H 4.867044 4.642210 5.187275 2.864744 3.516868
19 O 4.410276 4.449307 4.721148 2.996717 3.644274
11 12 13 14 15
11 O 0.000000
12 H 2.477660 0.000000
13 H 3.113722 1.812341 0.000000
14 C 2.394035 1.097243 1.102526 0.000000
15 O 3.348775 2.095973 2.102444 1.452155 0.000000
16 H 4.120373 2.318850 2.356022 1.967840 0.967285
17 Pt 4.116636 4.296024 2.920842 3.210345 3.280443
18 H 4.277534 4.805669 3.377058 3.997206 4.844297
19 O 4.602778 4.699454 3.053566 3.804306 4.458338
16 17 18 19
16 H 0.000000
17 Pt 3.913234 0.000000
18 H 5.408880 2.471169 0.000000
19 O 4.920413 1.991815 0.969169 0.000000
Deg. of freedom 51
---------------------------------------------------------------------
---------------------------------------------------------------------
1 7 0 -2.557354 -0.174870 0.609738
2 1 0 -2.684840 0.805199 0.912625
3 1 0 -2.652776 -0.782134 1.424651
4 1 0 -3.286255 -0.418241 -0.061330
5 7 0 -0.131030 -1.850045 -0.875558
6 1 0 0.521385 -2.235411 -0.182750
7 1 0 0.427843 -1.653916 -1.710211
8 1 0 -0.836070 -2.545015 -1.114798
9 8 0 1.152147 0.478390 -0.927079
10 6 0 2.286577 0.519710 -0.246408
11 8 0 3.315633 0.991793 -0.718704
12 1 0 3.292780 0.103545 1.594151
13 1 0 1.527928 0.472782 1.777294
14 6 0 2.289895 -0.050816 1.176615
15 8 0 1.991712 -1.471056 1.124093
16 1 0 2.056227 -1.809525 2.027927
17 78 0 -0.643173 0.030950 -0.125974
18 1 0 -0.604412 2.490688 0.108253
19 8 0 -0.988801 1.815744 0.687894
---------------------------------------------------------------------
B after Tr= 0.000000 0.000000 0.000000
Rot= 0.999996 0.002622 -0.000735 0.000882 Ang= 0.33 deg.
AccDes= 0.00D+00
guess.
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
0
0
NFock= 11 Conv=0.79D-08 -V/T= 2.1547
NMatT=0.
-------------------------------------------------------------------
Number Number X Y Z
-------------------------------------------------------------------
1 7 -0.000669285 -0.000003440 -0.002042858
2 1 0.000188370 0.000133308 0.000922356
3 1 0.000338578 0.000423637 0.000065810
4 1 0.000078087 -0.000436288 0.000312527
5 7 -0.000605083 -0.001391954 0.000475076
6 1 -0.000091919 -0.000133911 -0.000649341
7 1 0.000759076 0.000391190 0.000292101
8 1 -0.000502262 0.000279694 0.000026439
9 8 -0.001035373 -0.000476201 -0.001483839
10 6 0.001064102 0.000157600 0.000144396
11 8 -0.000401639 0.001615584 -0.000062201
12 1 0.000133882 0.000253849 -0.000008906
13 1 0.000235634 -0.000460445 -0.000399719
14 6 -0.001395626 -0.000207871 0.000528075
15 8 0.000922705 0.000285558 0.000445126
16 1 -0.000018298 -0.000148404 0.000133513
17 78 0.000078905 -0.000216326 0.001293722
18 1 -0.000305010 -0.000070367 -0.000239041
19 8 0.001225158 0.000004788 0.000246764
-------------------------------------------------------------------
Berny optimization.
DE= -3.52D-04 DEPred=-3.75D-04 R= 9.40D-01
ITU= 1 1 1 1 1 1 0 -1 1 1 1 1 0 -1 1 0 -1 0 -1 -1
ITU= 1 1 0 1 0 0
Eigenvalues --- 0.00076 0.00186 0.00226 0.00240 0.00345
Eigenvalues --- 0.00591 0.01127 0.02535 0.03608 0.04093
Eigenvalues --- 0.04394 0.04939 0.06245 0.06482 0.06968
Eigenvalues --- 0.07304 0.08130 0.09956 0.11349 0.11912
Eigenvalues --- 0.12791 0.13987 0.14493 0.15051 0.15647
Eigenvalues --- 0.15984 0.16033 0.16137 0.16641 0.17692
Eigenvalues --- 0.20299 0.20694 0.21731 0.23078 0.24996
Eigenvalues --- 0.26116 0.32163 0.34507 0.35360 0.35992
Eigenvalues --- 0.42588 0.42673 0.43713 0.44048 0.44164
Eigenvalues --- 0.44205 0.44358 0.50757 0.55516 0.65078
En-DIIS/RFO-DIIS IScMMF= 0 using points: 26 25 24
DidBck=F Rises=F RFO-DIIS coefs: 0.78646 0.05533 0.15820
R1 1.95340 0.00019 -0.00005 -0.00007 -0.00012 1.95329
R2 1.92896 0.00005 0.00003 0.00021 0.00024 1.92920
R3 1.92794 -0.00009 0.00015 -0.00053 -0.00038 1.92756
R4 3.89473 0.00008 0.00033 -0.00111 -0.00078 3.89395
R5 1.94020 0.00067 -0.00108 0.00392 0.00284 1.94304
R6 1.93404 0.00039 0.00053 -0.00039 0.00014 1.93418
R7 1.92465 0.00007 0.00019 0.00004 0.00023 1.92487
R8 3.94691 -0.00063 0.00049 0.00548 0.00598 3.95289
R9 2.50127 -0.00169 -0.00054 -0.00188 -0.00242 2.49885
R10 3.81010 -0.00111 -0.00200 0.00177 -0.00023 3.80987
R11 2.31820 -0.00165 -0.00056 -0.00057 -0.00113 2.31706
R12 2.89721 -0.00065 -0.00096 0.00077 -0.00019 2.89702
R13 2.07349 -0.00022 0.00076 0.00184 0.00259 2.07608
R14 2.08347 -0.00047 -0.00032 -0.00025 -0.00057 2.08290
R15 2.74418 0.00027 -0.00049 0.00132 0.00082 2.74500
R16 1.82790 -0.00014 0.00005 0.00008 0.00013 1.82803
R17 3.76399 -0.00080 -0.00020 -0.00243 -0.00263 3.76135
R18 1.83146 -0.00016 -0.00022 -0.00128 -0.00150 1.82996
A1 1.89504 0.00030 0.00093 0.00423 0.00514 1.90018
A2 1.90794 -0.00028 -0.00153 -0.00232 -0.00385 1.90409
A3 1.69558 0.00018 0.00048 0.00075 0.00122 1.69679
A4 1.89275 0.00008 -0.00044 0.00038 -0.00006 1.89268
A5 2.01663 0.00054 -0.00292 0.00793 0.00499 2.02163
A6 2.04045 -0.00078 0.00347 -0.01041 -0.00694 2.03351
A7 1.84964 0.00002 0.00021 0.00253 0.00268 1.85231
A8 1.92013 0.00018 -0.00076 -0.00084 -0.00170 1.91843
A9 1.82520 0.00011 0.01093 -0.01832 -0.00748 1.81773
A10 1.89358 -0.00020 -0.00076 -0.00028 -0.00082 1.89277
A11 1.82761 0.00097 -0.00512 0.01758 0.01259 1.84020
A12 2.12832 -0.00096 -0.00430 0.00021 -0.00402 2.12430
A13 2.17216 0.00010 0.00125 0.00562 0.00687 2.17903
A14 2.13292 -0.00021 -0.00081 0.00122 0.00041 2.13333
A15 2.05732 -0.00012 0.00073 0.00059 0.00133 2.05864
A16 2.09294 0.00033 0.00008 -0.00182 -0.00174 2.09120
A17 1.87845 0.00040 -0.00113 0.00109 -0.00005 1.87841
A18 1.90442 0.00082 0.00095 0.00499 0.00594 1.91036
A19 1.90703 -0.00198 -0.00087 -0.00296 -0.00383 1.90320
A20 1.93644 -0.00028 -0.00045 -0.00052 -0.00097 1.93546
A21 1.91669 0.00041 0.00072 -0.00166 -0.00094 1.91575
A22 1.92012 0.00059 0.00073 -0.00090 -0.00017 1.91995
A23 1.86997 -0.00029 -0.00076 0.00157 0.00082 1.87079
A24 1.83995 -0.00025 -0.00109 -0.00140 -0.00176 1.83818
A25 3.00734 0.00102 0.00406 -0.00087 0.00334 3.01068
A26 1.35151 0.00066 0.00198 0.00087 0.00211 1.35361
A27 1.40901 -0.00055 -0.00137 0.00060 -0.00009 1.40892
A28 1.68908 0.00009 0.00007 0.00009 -0.00060 1.68849
A29 1.88686 0.00046 -0.00142 0.00429 0.00288 1.88974
A30 3.19145 0.00041 0.00089 -0.00054 0.00034 3.19180
A31 3.06763 -0.00004 0.00061 0.00055 0.00115 3.06878
D1 -3.11561 0.00031 0.01402 -0.02905 -0.01501 -3.13062
D2 -0.62752 0.00062 0.04389 -0.04794 -0.00409 -0.63160
D3 0.09994 0.00035 0.01341 -0.02960 -0.01616 0.08379
D4 1.16793 -0.00034 0.01370 -0.03724 -0.02353 1.14440
D5 -2.62716 -0.00003 0.04358 -0.05614 -0.01260 -2.63977
D6 -1.89970 -0.00030 0.01310 -0.03780 -0.02467 -1.92438
D7 -1.09197 -0.00022 0.01388 -0.03536 -0.02147 -1.11344
D8 1.39612 0.00009 0.04376 -0.05425 -0.01054 1.38558
D9 2.12358 -0.00018 0.01327 -0.03592 -0.02261 2.10097
D10 -1.83639 0.00044 0.03268 -0.09969 -0.06661 -1.90301
D11 1.38774 -0.00021 0.02775 -0.09712 -0.06982 1.31793
D12 2.50523 0.00000 0.03038 -0.10216 -0.07145 2.43378
D13 -0.55382 -0.00066 0.02544 -0.09960 -0.07465 -0.62847
D14 0.35179 0.00007 0.03862 -0.11809 -0.07899 0.27279
D15 -2.70726 -0.00058 0.03368 -0.11553 -0.08219 -2.78946
D16 1.95331 0.00003 0.03891 -0.12891 -0.08996 1.86335
D17 0.02629 -0.00028 0.03701 -0.13190 -0.09497 -0.06868
D18 -2.15464 -0.00022 0.04683 -0.15108 -0.10415 -2.25879
D19 -2.94160 0.00015 -0.00265 -0.00598 -0.00863 -2.95023
D20 0.20260 0.00057 -0.00431 -0.00173 -0.00604 0.19656
D21 2.09128 0.00071 -0.03317 0.06013 0.02712 2.11839
D22 -1.68613 0.00089 -0.00432 0.04171 0.03729 -1.64884
D23 1.37892 0.00083 -0.00361 0.04217 0.03849 1.41742
D24 -3.10389 -0.00059 -0.00227 0.02004 0.01777 -3.08612
D25 -1.00119 -0.00022 -0.00294 0.02292 0.01998 -0.98120
D26 1.09882 -0.00021 -0.00201 0.02306 0.02105 1.11988
D27 0.04024 -0.00018 -0.00389 0.02418 0.02029 0.06053
D28 2.14295 0.00019 -0.00456 0.02706 0.02250 2.16545
D29 -2.04023 0.00021 -0.00363 0.02720 0.02357 -2.01665
D30 3.08088 -0.00022 0.00391 -0.01170 -0.00779 3.07309
D31 1.02426 0.00022 0.00538 -0.01030 -0.00493 1.01933
D32 -1.11194 -0.00009 0.00498 -0.00796 -0.00298 -1.11492
D33 -2.45760 -0.00031 0.00661 -0.03062 -0.02440 -2.48200
D34 0.59424 0.00039 0.01176 -0.03305 -0.02097 0.57327
RMS Force 0.000555 0.000300 NO
Input orientation:
---------------------------------------------------------------------
---------------------------------------------------------------------
1 7 0 -1.263580 2.398742 -1.610542
2 1 0 -2.112983 2.026619 -1.153991
3 1 0 -1.530619 2.852314 -2.485289
4 1 0 -0.836486 3.097228 -1.002142
5 7 0 1.560800 1.083464 -2.702398
6 1 0 1.477949 0.699221 -3.652511
7 1 0 2.260484 0.509939 -2.223746
8 1 0 1.903480 2.041775 -2.744298
9 8 0 0.608623 -1.210216 -1.746771
10 6 0 0.445483 -2.152319 -2.660220
11 8 0 0.835206 -3.302391 -2.490332
12 1 0 -0.347591 -2.681697 -4.575382
13 1 0 -1.241055 -1.338726 -3.748506
14 6 0 -0.251126 -1.769326 -3.971041
15 8 0 0.566496 -0.797401 -4.675935
16 1 0 0.135215 -0.622376 -5.523952
17 78 0 -0.263694 0.606698 -1.797166
18 1 0 -1.875333 -0.681725 -0.436693
19 8 0 -2.025443 0.040534 -1.064032
---------------------------------------------------------------------
1 2 3 4 5
1 N 0.000000
2 H 1.033635 0.000000
3 H 1.020891 1.671309 0.000000
4 H 1.020021 1.672933 1.655756 0.000000
5 N 3.301397 4.096802 3.568310 3.562737 0.000000
6 H 3.817589 4.571584 3.879394 4.258110 1.028213
7 H 4.045074 4.750991 4.464033 4.216350 1.023522
8 H 3.382764 4.319871 3.537950 3.414162 1.018600
9 O 4.067958 4.270320 4.650367 4.604008 2.660983
10 C 4.973417 5.126207 5.383487 5.652470 3.422865
11 O 6.138554 6.235060 6.593750 6.779704 4.450526
12 H 5.953164 6.082003 6.032688 6.811977 4.618059
13 H 4.305818 4.337893 4.386843 5.232961 3.848603
14 C 4.895897 5.080500 5.020370 5.730650 3.609840
15 O 4.791778 5.249647 4.745234 5.534732 2.901921
16 H 5.137952 5.582842 4.907336 5.935185 3.592124
17 Pt 2.060588 2.418619 2.668596 2.676358 2.091777
18 H 3.352826 2.811782 4.099391 3.959725 4.478428
19 O 2.537765 1.990047 3.189189 3.280369 4.078368
6 7 8 9 10
6 H 0.000000
7 H 1.639987 0.000000
8 H 1.675822 1.656789 0.000000
9 O 2.834347 2.432094 3.639665 0.000000
10 C 3.190911 3.251516 4.441087 1.322332 0.000000
11 O 4.216239 4.078767 5.455806 2.231909 1.226136
12 H 3.951568 4.745396 5.543589 3.328760 2.139405
13 H 3.399328 4.243022 4.724863 2.728511 2.165805
14 C 3.030658 3.815269 4.546616 2.449316 1.533036
15 O 2.029291 3.254530 3.685061 2.958411 2.431781
16 H 2.655531 4.085373 4.236855 3.851853 3.261588
17 Pt 2.546407 2.561798 2.766433 2.016099 2.976570
18 H 4.846958 4.660323 5.198262 2.857559 3.534530
19 O 4.405434 4.464801 4.718548 2.994798 3.669046
11 12 13 14 15
11 O 0.000000
12 H 2.476228 0.000000
13 H 3.122473 1.812614 0.000000
14 C 2.392259 1.098615 1.102224 0.000000
15 O 3.335272 2.096720 2.102474 1.452591 0.000000
16 H 4.107958 2.318122 2.357856 1.968829 0.967352
17 Pt 4.119349 4.305701 2.923635 3.220462 3.308780
18 H 4.293291 4.843824 3.435414 4.038878 4.893576
19 O 4.625235 4.749243 3.118337 3.856746 4.523951
16 17 18 19
16 H 0.000000
17 Pt 3.944450 0.000000
18 H 5.470469 2.471497 0.000000
19 O 4.999878 1.990423 0.968373 0.000000
Deg. of freedom 51
---------------------------------------------------------------------
---------------------------------------------------------------------
1 7 0 -2.560009 -0.227559 0.597755
2 1 0 -2.708127 0.741496 0.925465
3 1 0 -2.653735 -0.862572 1.391602
4 1 0 -3.277456 -0.461028 -0.088689
5 7 0 -0.088181 -1.831079 -0.891545
6 1 0 0.617981 -2.174990 -0.228007
7 1 0 0.413138 -1.628141 -1.760506
8 1 0 -0.773811 -2.560962 -1.077902
9 8 0 1.144963 0.526898 -0.902997
10 6 0 2.282569 0.547336 -0.229203
11 8 0 3.306676 1.039712 -0.689833
12 1 0 3.301013 0.082606 1.593940
13 1 0 1.527902 0.400415 1.795545
14 6 0 2.299937 -0.077443 1.170637
15 8 0 2.036408 -1.501438 1.057456
16 1 0 2.115364 -1.878195 1.944918
17 78 0 -0.647198 0.032384 -0.123082
18 1 0 -0.646665 2.488877 0.148837
19 8 0 -1.037029 1.799536 0.705767
---------------------------------------------------------------------
B after Tr= 0.000000 0.000000 0.000000
Rot= 0.999904 -0.012622 -0.000268 -0.005791 Ang= -1.59 deg.
AccDes= 0.00D+00
guess.
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
0
0
NFock= 11 Conv=0.93D-08 -V/T= 2.1547
NMatT=0.
-------------------------------------------------------------------
Number Number X Y Z
-------------------------------------------------------------------
1 7 -0.000690378 -0.000309845 -0.001601644
2 1 0.000076655 0.000324104 0.000637150
3 1 0.000151394 0.000123070 0.000250099
4 1 0.000200180 -0.000191505 0.000379295
5 7 -0.000486096 -0.001006319 0.001173540
6 1 -0.000383415 -0.000241301 -0.000628696
7 1 0.000383453 0.000767181 0.000120616
8 1 -0.000389173 0.000114174 0.000190966
9 8 -0.001062713 -0.000233896 -0.000756650
10 6 0.000542200 0.000657828 0.000077376
11 8 -0.000048631 0.000436455 0.000091342
12 1 0.000295964 0.001040063 0.000411340
13 1 0.000308550 -0.000296825 -0.000135824
14 6 -0.001501497 -0.001032226 -0.000107678
15 8 0.000554801 0.000140376 -0.000129607
16 1 0.000122390 -0.000096338 0.000126411
17 78 0.001252129 -0.000407124 -0.000065857
18 1 -0.000082695 -0.000545260 0.000195484
19 8 0.000756882 0.000757389 -0.000227666
-------------------------------------------------------------------
Berny optimization.
DE= -2.05D-04 DEPred=-1.49D-04 R= 1.38D+00
ITU= 1 1 1 1 1 1 1 0 -1 1 1 1 1 0 -1 1 0 -1 0 -1
ITU= -1 1 1 0 1 0 0
Eigenvalues --- 0.00047 0.00135 0.00220 0.00227 0.00367
Eigenvalues --- 0.00586 0.01143 0.02496 0.03603 0.03799
Eigenvalues --- 0.04392 0.04997 0.05968 0.06707 0.06973
Eigenvalues --- 0.07231 0.08827 0.10944 0.11397 0.12069
Eigenvalues --- 0.12603 0.13971 0.14255 0.15000 0.15647
Eigenvalues --- 0.16003 0.16059 0.16360 0.16674 0.17710
Eigenvalues --- 0.20333 0.20486 0.21736 0.22675 0.25065
Eigenvalues --- 0.26293 0.31588 0.34244 0.35408 0.35974
Eigenvalues --- 0.42603 0.42866 0.43703 0.43852 0.44199
Eigenvalues --- 0.44304 0.44452 0.50708 0.55508 0.66904
En-DIIS/RFO-DIIS IScMMF= 0 using points: 27 26 25 24
DidBck=F Rises=F En-DIIS coefs: 0.81023 0.00000 0.18977 0.00000
R1 1.95329 0.00010 0.00018 -0.00185 -0.00168 1.95161
R2 1.92920 -0.00019 -0.00005 -0.00069 -0.00075 1.92846
R3 1.92756 0.00018 0.00014 -0.00010 0.00005 1.92761
R4 3.89395 0.00006 0.00056 0.00188 0.00244 3.89638
R5 1.94304 0.00071 -0.00085 0.01303 0.01218 1.95522
R6 1.93418 -0.00012 -0.00015 -0.00215 -0.00230 1.93187
R7 1.92487 -0.00003 -0.00019 0.00037 0.00018 1.92506
R8 3.95289 -0.00120 -0.00179 0.00735 0.00556 3.95844
R9 2.49885 -0.00088 0.00016 -0.00885 -0.00869 2.49016
R10 3.80987 -0.00087 -0.00090 -0.00390 -0.00481 3.80507
R11 2.31706 -0.00041 0.00025 -0.00243 -0.00218 2.31488
R12 2.89702 -0.00015 0.00019 0.00185 0.00204 2.89906
R13 2.07608 -0.00112 -0.00075 -0.00025 -0.00101 2.07507
R14 2.08290 -0.00042 0.00005 -0.00267 -0.00262 2.08028
R15 2.74500 0.00038 -0.00026 0.00411 0.00385 2.74885
R16 1.82803 -0.00018 -0.00004 -0.00047 -0.00050 1.82753
R17 3.76135 -0.00068 0.00119 -0.01207 -0.01087 3.75048
R18 1.82996 0.00052 0.00048 -0.00423 -0.00375 1.82621
A1 1.90018 0.00004 -0.00035 0.01172 0.01103 1.91121
A2 1.90409 -0.00031 0.00041 -0.01161 -0.01122 1.89287
A3 1.69679 0.00043 -0.00148 0.01453 0.01286 1.70965
A4 1.89268 0.00012 -0.00010 0.00126 0.00122 1.89390
A5 2.02163 0.00039 -0.00050 0.01785 0.01727 2.03890
A6 2.03351 -0.00067 0.00180 -0.03154 -0.02971 2.00380
A7 1.85231 0.00018 -0.00183 0.01931 0.01789 1.87020
A8 1.91843 0.00038 0.00184 -0.00782 -0.00746 1.91097
A9 1.81773 -0.00027 -0.00138 -0.03032 -0.03248 1.78525
A10 1.89277 -0.00026 0.00001 -0.00659 -0.00617 1.88659
A11 1.84020 0.00090 -0.00323 0.05676 0.05397 1.89417
A12 2.12430 -0.00079 0.00367 -0.02399 -0.02070 2.10360
A13 2.17903 0.00056 -0.00166 0.01092 0.00926 2.18829
A14 2.13333 -0.00041 -0.00040 -0.00355 -0.00396 2.12937
A15 2.05864 0.00038 0.00024 0.00412 0.00435 2.06299
A16 2.09120 0.00003 0.00015 -0.00062 -0.00048 2.09072
A17 1.87841 0.00025 -0.00056 0.00088 0.00019 1.87860
A18 1.91036 0.00033 -0.00174 0.01656 0.01481 1.92517
A19 1.90320 -0.00093 0.00190 -0.01901 -0.01714 1.88606
A20 1.93546 -0.00006 0.00030 0.00519 0.00545 1.94091
A21 1.91575 -0.00005 0.00006 -0.00758 -0.00760 1.90814
A22 1.91995 0.00044 0.00005 0.00351 0.00363 1.92358
A23 1.87079 -0.00004 -0.00097 0.00665 0.00568 1.87647
A24 1.83818 -0.00052 0.00025 -0.00881 -0.00800 1.83019
A25 3.01068 0.00021 -0.00358 -0.00416 -0.00753 3.00315
A26 1.35361 0.00019 0.00169 -0.00641 -0.00527 1.34834
A27 1.40892 0.00035 -0.00217 0.01898 0.01734 1.42627
A28 1.68849 -0.00005 0.00072 -0.00514 -0.00498 1.68350
A29 1.88974 0.00024 -0.00153 0.01232 0.01079 1.90053
A30 3.19180 -0.00032 0.00194 -0.01523 -0.01326 3.17853
A31 3.06878 0.00017 0.00057 0.00993 0.01028 3.07906
D1 -3.13062 0.00038 0.02482 -0.05256 -0.02774 3.12483
D2 -0.63160 0.00038 -0.02286 0.03669 0.01388 -0.61772
D3 0.08379 0.00021 0.02425 -0.06249 -0.03802 0.04577
D4 1.14440 -0.00007 0.02628 -0.08143 -0.05536 1.08904
D5 -2.63977 -0.00006 -0.02141 0.00782 -0.01374 -2.65350
D6 -1.92438 -0.00024 0.02570 -0.09136 -0.06564 -1.99002
D7 -1.11344 0.00003 0.02507 -0.06930 -0.04430 -1.15774
D8 1.38558 0.00003 -0.02261 0.01995 -0.00268 1.38290
D9 2.10097 -0.00014 0.02450 -0.07923 -0.05459 2.04638
D10 -1.90301 0.00017 0.00086 -0.23491 -0.23399 -2.13700
D11 1.31793 0.00004 0.00826 -0.24213 -0.23440 1.08353
D12 2.43378 -0.00026 0.00459 -0.26579 -0.26050 2.17328
D13 -0.62847 -0.00039 0.01199 -0.27301 -0.26091 -0.88938
D14 0.27279 -0.00014 0.00489 -0.29142 -0.28644 -0.01365
D15 -2.78946 -0.00027 0.01229 -0.29864 -0.28686 -3.07631
D16 1.86335 0.00017 0.01609 -0.34073 -0.32568 1.53767
D17 -0.06868 -0.00029 0.01997 -0.37515 -0.35592 -0.42460
D18 -2.25879 -0.00012 0.02062 -0.40407 -0.38165 -2.64044
D19 -2.95023 0.00006 0.00542 -0.05467 -0.04924 -2.99947
D20 0.19656 0.00017 0.00341 -0.04304 -0.03964 0.15692
D21 2.11839 0.00024 0.03880 0.02033 0.05925 2.17765
D22 -1.64884 0.00018 -0.00717 0.10697 0.09981 -1.54903
D23 1.41742 0.00038 -0.00718 0.11837 0.11106 1.52848
D24 -3.08612 -0.00030 -0.00928 0.09919 0.08991 -2.99622
D25 -0.98120 -0.00003 -0.01024 0.11556 0.10537 -0.87584
D26 1.11988 0.00013 -0.01008 0.11828 0.10815 1.22802
D27 0.06053 -0.00020 -0.01124 0.11053 0.09930 0.15983
D28 2.16545 0.00008 -0.01220 0.12691 0.11476 2.28021
D29 -2.01665 0.00024 -0.01204 0.12963 0.11754 -1.89911
D30 3.07309 -0.00017 -0.00134 -0.02255 -0.02383 3.04927
D31 1.01933 0.00010 -0.00182 -0.00809 -0.00998 1.00935
D32 -1.11492 -0.00008 -0.00227 -0.01189 -0.01414 -1.12907
D33 -2.48200 -0.00014 0.01530 -0.11427 -0.09928 -2.58128
D34 0.57327 0.00002 0.00819 -0.10707 -0.09860 0.47467
RMS Force 0.000391 0.000300 NO
Input orientation:
---------------------------------------------------------------------
---------------------------------------------------------------------
1 7 0 -1.260666 2.405508 -1.567286
2 1 0 -2.117883 2.057947 -1.107993
3 1 0 -1.509489 2.894699 -2.427631
4 1 0 -0.803348 3.066686 -0.939435
5 7 0 1.508281 1.056667 -2.737052
6 1 0 1.461145 0.465849 -3.585127
7 1 0 2.280937 0.705242 -2.167310
8 1 0 1.722290 2.016483 -3.002943
9 8 0 0.536470 -1.237862 -1.728093
10 6 0 0.419629 -2.151038 -2.670899
11 8 0 0.826113 -3.296601 -2.519108
12 1 0 -0.376531 -2.655162 -4.592362
13 1 0 -1.187605 -1.230777 -3.814278
14 6 0 -0.230747 -1.742776 -3.998997
15 8 0 0.687189 -0.856093 -4.696947
16 1 0 0.308113 -0.671255 -5.567229
17 78 0 -0.293171 0.596298 -1.772341
18 1 0 -1.894521 -0.698451 -0.403340
19 8 0 -2.030380 0.074993 -0.966575
---------------------------------------------------------------------
1 2 3 4 5
1 N 0.000000
2 H 1.032748 0.000000
3 H 1.020497 1.676824 0.000000
4 H 1.020046 1.665523 1.656182 0.000000
5 N 3.294662 4.099447 3.546977 3.551793 0.000000
6 H 3.904128 4.634697 4.007965 4.346489 1.034659
7 H 3.974152 4.722455 4.385068 4.073930 1.022302
8 H 3.333238 4.282462 3.398035 3.426344 1.018697
9 O 4.065674 4.276970 4.664050 4.576705 2.688360
10 C 4.980308 5.157248 5.407416 5.631899 3.388054
11 O 6.146110 6.271328 6.617825 6.755881 4.411779
12 H 5.961808 6.114453 6.063878 6.801881 4.557671
13 H 4.275146 4.359484 4.364167 5.184646 3.696027
14 C 4.917541 5.134655 5.060687 5.728849 3.528966
15 O 4.922089 5.407462 4.903431 5.632831 2.859026
16 H 5.284608 5.763574 5.086923 6.051778 3.526474
17 Pt 2.061877 2.430504 2.681694 2.656469 2.094717
18 H 3.375071 2.853797 4.142068 3.956553 4.483940
19 O 2.526779 1.989915 3.218191 3.233662 4.076812
6 7 8 9 10
6 H 0.000000
7 H 1.655166 0.000000
8 H 1.676783 1.652187 0.000000
9 O 2.684442 2.647967 3.690822 0.000000
10 C 2.961193 3.446216 4.378973 1.317735 0.000000
11 O 3.961779 4.272591 5.409814 2.224411 1.224983
12 H 3.759293 4.922939 5.362422 3.323604 2.140101
13 H 3.153874 4.300169 4.435138 2.706409 2.176556
14 C 2.812793 3.956820 4.351839 2.449605 1.534115
15 O 1.892797 3.372961 3.491815 2.997092 2.419368
16 H 2.559534 4.164880 3.974845 3.887436 3.254370
17 Pt 2.526032 2.606512 2.755611 2.013555 2.977137
18 H 4.768633 4.745144 5.216332 2.820577 3.550652
19 O 4.381818 4.519561 4.690278 2.981982 3.723236
11 12 13 14 15
11 O 0.000000
12 H 2.481165 0.000000
13 H 3.162302 1.814422 0.000000
14 C 2.391944 1.098082 1.100837 0.000000
15 O 3.273892 2.092627 2.105788 1.454630 0.000000
16 H 4.056083 2.314085 2.371303 1.974305 0.967085
17 Pt 4.118874 4.304818 2.882312 3.230040 3.409379
18 H 4.316099 4.866305 3.523862 4.097257 5.012499
19 O 4.683755 4.830662 3.244182 3.967184 4.708267
16 17 18 19
16 H 0.000000
17 Pt 4.045913 0.000000
18 H 5.614098 2.472824 0.000000
19 O 5.214543 1.984669 0.966389 0.000000
Deg. of freedom 51
---------------------------------------------------------------------
---------------------------------------------------------------------
1 7 0 -2.566232 -0.333616 0.567643
2 1 0 -2.768572 0.609884 0.935658
3 1 0 -2.664925 -1.019827 1.316501
4 1 0 -3.247087 -0.548937 -0.160757
5 7 0 -0.006111 -1.801475 -0.897270
6 1 0 0.851291 -1.984308 -0.347766
7 1 0 0.282565 -1.656440 -1.867183
8 1 0 -0.610819 -2.620689 -0.866280
9 8 0 1.118943 0.639637 -0.847266
10 6 0 2.263328 0.614021 -0.194462
11 8 0 3.278263 1.133135 -0.642806
12 1 0 3.286879 0.101875 1.613874
13 1 0 1.487117 0.233104 1.802985
14 6 0 2.310629 -0.109235 1.157637
15 8 0 2.194045 -1.537766 0.909331
16 1 0 2.309114 -1.990674 1.756022
17 78 0 -0.654906 0.030134 -0.114894
18 1 0 -0.728879 2.477469 0.231428
19 8 0 -1.160168 1.760620 0.715190
---------------------------------------------------------------------
B after Tr= 0.000000 0.000000 0.000000
Rot= 0.999662 -0.021247 -0.001787 -0.014884 Ang= -2.98 deg.
AccDes= 0.00D+00
guess.
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
0
0
NFock= 12 Conv=0.90D-08 -V/T= 2.1546
NMatT=0.
-------------------------------------------------------------------
Number Number X Y Z
-------------------------------------------------------------------
1 7 0.001059055 -0.000095880 -0.000420785
2 1 -0.000050395 0.000014155 -0.000142813
3 1 -0.000343736 -0.000159912 0.000197666
4 1 0.000072276 0.000525297 0.000119558
5 7 -0.000588157 -0.002326847 0.000774461
6 1 0.000605557 0.002209115 -0.000759254
7 1 -0.000142989 0.000632825 0.000127272
8 1 -0.000328097 -0.000124081 0.000071757
9 8 -0.000877592 0.002429132 0.000904261
10 6 0.000080648 0.000070011 -0.000437169
11 8 0.000286910 -0.002626015 -0.000444013
12 1 -0.000133518 0.000796014 0.000370119
13 1 0.000188041 0.000350711 0.000115468
14 6 -0.000176626 -0.002121130 -0.000719252
15 8 -0.000270495 -0.000105935 0.000436487
16 1 0.000145617 0.000209433 -0.000041257
17 78 0.001028642 0.000941108 -0.000500733
18 1 0.000424474 -0.001896645 0.001087301
19 8 -0.000979615 0.001278643 -0.000739075
-------------------------------------------------------------------
Berny optimization.
DE= -7.71D-05 DEPred=-2.90D-04 R= 2.66D-01
ITU= 0 1 1 1 1 1 1 1 0 -1 1 1 1 1 0 -1 1 0 -1 0
ITU= -1 -1 1 1 0 1 0 0
Eigenvalues --- 0.00082 0.00119 0.00225 0.00265 0.00365
Eigenvalues --- 0.00588 0.01168 0.02501 0.03492 0.03876
Eigenvalues --- 0.04473 0.05088 0.05734 0.06779 0.07053
Eigenvalues --- 0.07227 0.09102 0.11013 0.11373 0.12270
Eigenvalues --- 0.12541 0.13950 0.14289 0.15027 0.15805
Eigenvalues --- 0.16027 0.16106 0.16313 0.16675 0.17804
Eigenvalues --- 0.20229 0.20522 0.21731 0.22946 0.25054
Eigenvalues --- 0.26824 0.31994 0.34506 0.35419 0.35984
Eigenvalues --- 0.42605 0.42867 0.43691 0.43924 0.44199
Eigenvalues --- 0.44323 0.44431 0.50625 0.55504 0.67126
En-DIIS/RFO-DIIS IScMMF= 0 using points: 28 27 26 25 24
DidBck=T Rises=F En-DIIS coefs: 0.55689 0.00454 0.00480 0.21298
0.22078
R1 1.95161 -0.00001 0.00084 -0.00086 -0.00002 1.95159
R2 1.92846 -0.00016 0.00026 -0.00063 -0.00038 1.92808
R3 1.92761 0.00043 0.00040 0.00034 0.00075 1.92836
R4 3.89638 -0.00013 0.00001 0.00117 0.00118 3.89756
R5 1.95522 -0.00067 -0.00837 0.00318 -0.00518 1.95004
R6 1.93187 -0.00027 0.00161 -0.00032 0.00129 1.93316
R7 1.92506 -0.00019 -0.00002 0.00032 0.00030 1.92536
R8 3.95844 -0.00041 -0.00487 -0.00119 -0.00605 3.95239
R9 2.49016 0.00287 0.00395 -0.00069 0.00325 2.49341
R10 3.80507 0.00063 -0.00124 -0.00098 -0.00221 3.80285
R11 2.31488 0.00250 0.00071 0.00022 0.00093 2.31581
R12 2.89906 -0.00029 -0.00206 -0.00200 -0.00406 2.89500
R13 2.07507 -0.00084 0.00018 -0.00243 -0.00225 2.07282
R14 2.08028 0.00001 0.00092 -0.00088 0.00004 2.08032
R15 2.74885 -0.00020 -0.00283 -0.00010 -0.00293 2.74592
R16 1.82753 0.00002 0.00023 -0.00036 -0.00014 1.82739
R17 3.75048 0.00078 0.00618 -0.00392 0.00226 3.75274
R18 1.82621 0.00223 0.00215 -0.00005 0.00210 1.82831
A1 1.91121 -0.00020 -0.00539 0.00145 -0.00366 1.90755
A2 1.89287 -0.00002 0.00430 -0.00260 0.00175 1.89462
A3 1.70965 -0.00009 -0.00645 0.00665 0.00037 1.71002
A4 1.89390 -0.00019 -0.00121 0.00076 -0.00053 1.89338
A5 2.03890 0.00005 -0.01359 0.00619 -0.00736 2.03153
A6 2.00380 0.00042 0.02140 -0.01199 0.00937 2.01317
A7 1.87020 0.00004 -0.00976 0.01251 0.00204 1.87224
A8 1.91097 -0.00128 0.00408 -0.01042 -0.00483 1.90614
A9 1.78525 0.00221 0.03091 0.00819 0.03978 1.82503
A10 1.88659 0.00010 0.00192 -0.00446 -0.00276 1.88383
A11 1.89417 0.00020 -0.03719 0.02080 -0.01681 1.87736
A12 2.10360 -0.00110 0.00701 -0.02232 -0.01472 2.08888
A13 2.18829 0.00301 -0.00562 0.00257 -0.00305 2.18524
A14 2.12937 0.00122 0.00021 0.00139 0.00163 2.13100
A15 2.06299 -0.00032 -0.00113 -0.00225 -0.00336 2.05964
A16 2.09072 -0.00090 0.00096 0.00074 0.00173 2.09245
A17 1.87860 0.00055 -0.00205 0.00462 0.00267 1.88127
A18 1.92517 -0.00005 -0.00828 0.00387 -0.00440 1.92077
A19 1.88606 -0.00079 0.00890 -0.01380 -0.00490 1.88116
A20 1.94091 -0.00001 -0.00253 0.00338 0.00091 1.94182
A21 1.90814 0.00032 0.00470 0.00047 0.00521 1.91335
A22 1.92358 -0.00003 -0.00051 0.00100 0.00042 1.92400
A23 1.87647 0.00044 -0.00451 0.00188 -0.00263 1.87384
A24 1.83019 -0.00194 0.00273 -0.00871 -0.00501 1.82518
A25 3.00315 -0.00073 0.00543 0.00270 0.00875 3.01191
A26 1.34834 0.00120 0.00567 -0.00235 0.00243 1.35077
A27 1.42627 0.00250 -0.01112 0.01172 0.00147 1.42774
A28 1.68350 -0.00177 0.00300 -0.00204 0.00000 1.68351
A29 1.90053 -0.00029 -0.00873 0.00688 -0.00184 1.89869
A30 3.17853 -0.00074 0.00840 -0.01106 -0.00258 3.17595
A31 3.07906 0.00035 -0.00365 0.00892 0.00547 3.08453
D1 3.12483 0.00023 0.05415 0.00448 0.05870 -3.09966
D2 -0.61772 -0.00023 0.03999 0.07390 0.11377 -0.50395
D3 0.04577 -0.00013 0.05780 -0.00443 0.05323 0.09899
D4 1.08904 0.00049 0.06958 -0.00401 0.06580 1.15484
D5 -2.65350 0.00003 0.05541 0.06541 0.12086 -2.53264
D6 -1.99002 0.00014 0.07322 -0.01292 0.06033 -1.92969
D7 -1.15774 0.00031 0.06344 0.00088 0.06442 -1.09332
D8 1.38290 -0.00015 0.04927 0.07030 0.11949 1.50238
D9 2.04638 -0.00005 0.06709 -0.00803 0.05895 2.10533
D10 -2.13700 0.00060 0.17008 0.01850 0.18935 -1.94765
D11 1.08353 0.00103 0.16963 0.00882 0.17830 1.26183
D12 2.17328 -0.00053 0.18274 -0.00715 0.17555 2.34884
D13 -0.88938 -0.00009 0.18229 -0.01683 0.16451 -0.72487
D14 -0.01365 0.00005 0.20824 -0.00227 0.20665 0.19300
D15 -3.07631 0.00049 0.20779 -0.01194 0.19560 -2.88071
D16 1.53767 0.00074 0.23736 -0.07168 0.16684 1.70451
D17 -0.42460 -0.00055 0.25240 -0.09929 0.15363 -0.27098
D18 -2.64044 0.00031 0.28075 -0.08911 0.18993 -2.45050
D19 -2.99947 0.00016 0.02461 0.01469 0.03930 -2.96017
D20 0.15692 -0.00014 0.01582 0.02363 0.03945 0.19636
D21 2.17765 -0.00043 -0.05300 -0.07307 -0.12591 2.05174
D22 -1.54903 -0.00097 -0.06667 -0.00639 -0.07328 -1.62231
D23 1.52848 -0.00058 -0.07105 0.00356 -0.06743 1.46105
D24 -2.99622 0.00017 -0.05502 -0.00733 -0.06233 -3.05854
D25 -0.87584 0.00048 -0.06417 0.00204 -0.06219 -0.93803
D26 1.22802 -0.00008 -0.06431 -0.00302 -0.06729 1.16073
D27 0.15983 -0.00014 -0.06361 0.00140 -0.06219 0.09764
D28 2.28021 0.00017 -0.07275 0.01076 -0.06205 2.21816
D29 -1.89911 -0.00039 -0.07290 0.00571 -0.06715 -1.96627
D30 3.04927 0.00037 0.01741 -0.00390 0.01348 3.06274
D31 1.00935 -0.00002 0.01212 -0.00195 0.01022 1.01957
D32 -1.12907 -0.00020 0.01250 -0.00714 0.00535 -1.12372
D33 -2.58128 -0.00021 0.07155 -0.09486 -0.02365 -2.60494
D34 0.47467 -0.00065 0.07231 -0.08457 -0.01189 0.46278
RMS Force 0.000884 0.000300 NO
Input orientation:
---------------------------------------------------------------------
---------------------------------------------------------------------
1 7 0 -1.260870 2.397436 -1.603146
2 1 0 -2.097618 2.050765 -1.106945
3 1 0 -1.547043 2.847577 -2.472907
4 1 0 -0.799729 3.092698 -1.015557
5 7 0 1.540030 1.085041 -2.713133
6 1 0 1.473122 0.660424 -3.651255
7 1 0 2.285718 0.596681 -2.211188
8 1 0 1.812295 2.062430 -2.806123
9 8 0 0.574939 -1.228206 -1.742826
10 6 0 0.416295 -2.161087 -2.662352
11 8 0 0.800843 -3.312551 -2.494896
12 1 0 -0.378606 -2.674541 -4.581034
13 1 0 -1.225132 -1.283833 -3.781040
14 6 0 -0.255225 -1.764650 -3.980998
15 8 0 0.630640 -0.841836 -4.670267
16 1 0 0.235483 -0.651873 -5.532171
17 78 0 -0.269789 0.597814 -1.784904
18 1 0 -1.876737 -0.727595 -0.451401
19 8 0 -2.012791 0.055663 -1.002808
---------------------------------------------------------------------
1 2 3 4 5
1 N 0.000000
2 H 1.032736 0.000000
3 H 1.020298 1.674484 0.000000
4 H 1.020442 1.666881 1.656029 0.000000
5 N 3.286258 4.092058 3.562900 3.519506 0.000000
6 H 3.832320 4.599646 3.910695 4.246024 1.031915
7 H 4.023769 4.748405 4.452537 4.144831 1.022983
8 H 3.317187 4.263187 3.465925 3.330203 1.018855
9 O 4.066324 4.277681 4.652723 4.592260 2.687751
10 C 4.971411 5.145750 5.383056 5.638520 3.435506
11 O 6.135946 6.252411 6.592437 6.765907 4.464620
12 H 5.947366 6.111695 6.025216 6.793455 4.615699
13 H 4.277411 4.362518 4.345502 5.194506 3.794484
14 C 4.897802 5.119764 5.021531 5.717006 3.598772
15 O 4.845402 5.339269 4.814816 5.557285 2.893133
16 H 5.193707 5.685968 4.978216 5.957624 3.558888
17 Pt 2.062502 2.431389 2.676968 2.664053 2.091517
18 H 3.386980 2.863183 4.120321 4.009097 4.480555
19 O 2.531737 1.999618 3.189498 3.270361 4.075214
6 7 8 9 10
6 H 0.000000
7 H 1.654741 0.000000
8 H 1.671798 1.651211 0.000000
9 O 2.831211 2.544866 3.672865 0.000000
10 C 3.171077 3.362079 4.450571 1.319456 0.000000
11 O 4.192094 4.191353 5.478167 2.227360 1.225475
12 H 3.926242 4.838976 5.512645 3.325140 2.139355
13 H 3.328297 4.280986 4.623193 2.719866 2.171478
14 C 2.996147 3.894163 4.505720 2.446704 1.531969
15 O 2.001236 3.294797 3.647753 2.953353 2.412071
16 H 2.606092 4.097716 4.157537 3.847925 3.247503
17 Pt 2.554393 2.590818 2.742821 2.012383 2.975258
18 H 4.836034 4.709203 5.190175 2.815867 3.493022
19 O 4.419457 4.497784 4.680849 2.981995 3.683548
11 12 13 14 15
11 O 0.000000
12 H 2.479945 0.000000
13 H 3.142362 1.814019 0.000000
14 C 2.391606 1.096890 1.100858 0.000000
15 O 3.296307 2.094122 2.104751 1.453077 0.000000
16 H 4.077240 2.317964 2.366270 1.971092 0.967013
17 Pt 4.115980 4.305635 2.904795 3.225566 3.347937
18 H 4.245857 4.805087 3.438093 4.020304 4.909055
19 O 4.635486 4.788348 3.183274 3.907966 4.609066
16 17 18 19
16 H 0.000000
17 Pt 3.982339 0.000000
18 H 5.502857 2.473302 0.000000
19 O 5.105926 1.985864 0.967499 0.000000
Deg. of freedom 51
---------------------------------------------------------------------
---------------------------------------------------------------------
1 7 0 -2.557096 -0.259445 0.605979
2 1 0 -2.744138 0.709032 0.911936
3 1 0 -2.647321 -0.888536 1.404172
4 1 0 -3.254676 -0.519989 -0.091732
5 7 0 -0.086091 -1.829451 -0.886905
6 1 0 0.660037 -2.156325 -0.253425
7 1 0 0.341183 -1.669932 -1.802594
8 1 0 -0.784141 -2.564391 -0.990136
9 8 0 1.138071 0.563322 -0.878534
10 6 0 2.275845 0.571870 -0.210431
11 8 0 3.294637 1.078240 -0.665888
12 1 0 3.295692 0.082701 1.605462
13 1 0 1.508073 0.317921 1.804850
14 6 0 2.305547 -0.095294 1.168314
15 8 0 2.106394 -1.521684 0.975488
16 1 0 2.197881 -1.945299 1.839950
17 78 0 -0.648838 0.033180 -0.119856
18 1 0 -0.617772 2.486446 0.192780
19 8 0 -1.080544 1.795519 0.687266
---------------------------------------------------------------------
B after Tr= 0.000000 0.000000 0.000000
Rot= 0.999847 0.013739 -0.000086 0.010838 Ang= 2.01 deg.
AccDes= 0.00D+00
guess.
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
0
0
NFock= 12 Conv=0.58D-08 -V/T= 2.1547
NMatT=0.
-------------------------------------------------------------------
Number Number X Y Z
-------------------------------------------------------------------
1 7 0.001404662 0.000118970 0.001191521
2 1 -0.000174512 -0.000068683 -0.000515779
3 1 -0.000273734 -0.000224836 -0.000032987
4 1 -0.000274672 0.000389792 -0.000055041
5 7 -0.001044356 0.000920432 -0.001162210
6 1 0.000206574 -0.001119954 0.002226225
7 1 -0.000440727 -0.000362741 -0.000583852
8 1 0.000197658 0.000115676 0.000235703
9 8 -0.000204664 0.001054406 0.001262025
10 6 -0.000173313 -0.000142902 0.000143647
11 8 0.000212127 -0.001405428 -0.000080397
12 1 -0.000197752 0.000193561 -0.000092081
13 1 -0.000145168 0.000073748 -0.000098542
14 6 0.000868988 -0.000233416 0.000384544
15 8 -0.000143905 0.001143860 -0.001058328
16 1 -0.000092221 -0.000232543 -0.000419954
17 78 0.000475968 -0.000027885 -0.001370988
18 1 0.000364351 -0.000925481 0.000540803
19 8 -0.000565303 0.000733423 -0.000514307
-------------------------------------------------------------------
Berny optimization.
DE= -3.33D-05 DEPred=-2.39D-04 R= 1.39D-01
ITU= 0 0 1 1 1 1 1 1 1 0 -1 1 1 1 1 0 -1 1 0 -1
ITU= 0 -1 -1 1 1 0 1 0 0
Eigenvalues --- 0.00076 0.00136 0.00223 0.00274 0.00369
Eigenvalues --- 0.00586 0.01193 0.02583 0.03758 0.04259
Eigenvalues --- 0.04455 0.05132 0.06368 0.06840 0.07008
Eigenvalues --- 0.07436 0.09221 0.11090 0.11364 0.12384
Eigenvalues --- 0.12680 0.13981 0.14401 0.15005 0.15661
Eigenvalues --- 0.15951 0.16087 0.16346 0.16672 0.18221
Eigenvalues --- 0.20165 0.20521 0.21737 0.24794 0.25029
Eigenvalues --- 0.26504 0.32074 0.34519 0.35449 0.36367
Eigenvalues --- 0.42624 0.42875 0.43668 0.44184 0.44276
Eigenvalues --- 0.44368 0.45092 0.50549 0.55558 0.65385
DidBck=T Rises=F RFO-DIIS coefs: 0.50627 0.36527 0.08132 0.03314
0.01400
R1 1.95159 -0.00008 0.00024 -0.00020 0.00005 1.95164
R2 1.92808 0.00001 0.00027 -0.00028 -0.00002 1.92807
R3 1.92836 0.00010 -0.00035 0.00062 0.00027 1.92862
R4 3.89756 -0.00008 -0.00083 -0.00072 -0.00155 3.89602
R5 1.95004 -0.00157 0.00084 -0.00089 -0.00006 1.94998
R6 1.93316 -0.00045 -0.00036 -0.00057 -0.00093 1.93223
R7 1.92536 0.00015 -0.00019 0.00003 -0.00016 1.92520
R8 3.95239 -0.00135 0.00194 -0.00330 -0.00135 3.95104
R9 2.49341 0.00122 -0.00040 0.00182 0.00143 2.49484
R10 3.80285 -0.00032 0.00165 -0.00189 -0.00024 3.80261
R11 2.31581 0.00138 -0.00012 0.00072 0.00060 2.31641
R12 2.89500 0.00119 0.00176 -0.00094 0.00082 2.89582
R13 2.07282 -0.00009 0.00110 -0.00096 0.00014 2.07296
R14 2.08032 0.00014 0.00034 -0.00032 0.00002 2.08034
R15 2.74592 0.00112 0.00091 0.00108 0.00199 2.74790
R16 1.82739 0.00037 0.00013 0.00022 0.00034 1.82773
R17 3.75274 0.00023 0.00046 0.00083 0.00128 3.75402
R18 1.82831 0.00112 -0.00047 0.00170 0.00123 1.82954
A1 1.90755 -0.00021 0.00019 -0.00255 -0.00232 1.90524
A2 1.89462 0.00003 0.00074 -0.00022 0.00052 1.89514
A3 1.71002 -0.00012 -0.00198 -0.00055 -0.00251 1.70751
A4 1.89338 -0.00018 0.00010 0.00014 0.00023 1.89360
A5 2.03153 -0.00034 0.00121 0.00110 0.00232 2.03385
A6 2.01317 0.00080 -0.00045 0.00158 0.00112 2.01430
A7 1.87224 -0.00042 -0.00353 0.00168 -0.00178 1.87045
A8 1.90614 0.00089 0.00354 -0.00117 0.00246 1.90859
A9 1.82503 -0.00098 -0.01532 0.00240 -0.01284 1.81219
A10 1.88383 0.00008 0.00218 -0.00180 0.00040 1.88424
A11 1.87736 -0.00024 0.00071 0.00428 0.00502 1.88239
A12 2.08888 0.00054 0.01033 -0.00463 0.00576 2.09464
A13 2.18524 -0.00039 -0.00003 0.00396 0.00393 2.18917
A14 2.13100 0.00036 -0.00034 0.00300 0.00266 2.13366
A15 2.05964 0.00004 0.00107 -0.00082 0.00025 2.05988
A16 2.09245 -0.00040 -0.00072 -0.00212 -0.00285 2.08960
A17 1.88127 -0.00051 -0.00138 0.00129 -0.00008 1.88119
A18 1.92077 -0.00052 -0.00006 -0.00027 -0.00032 1.92045
A19 1.88116 0.00277 0.00489 0.00103 0.00592 1.88708
A20 1.94182 0.00003 -0.00109 -0.00059 -0.00168 1.94014
A21 1.91335 -0.00076 -0.00156 0.00043 -0.00113 1.91222
A22 1.92400 -0.00091 -0.00066 -0.00176 -0.00243 1.92157
A23 1.87384 -0.00025 0.00047 0.00008 0.00055 1.87438
A24 1.82518 0.00057 0.00358 -0.00330 0.00034 1.82552
A25 3.01191 0.00024 -0.00373 -0.00048 -0.00415 3.00776
A26 1.35077 0.00013 -0.00047 0.00321 0.00267 1.35344
A27 1.42774 -0.00076 -0.00311 0.00316 0.00010 1.42784
A28 1.68351 0.00006 0.00071 -0.00301 -0.00238 1.68113
A29 1.89869 -0.00045 -0.00068 -0.00265 -0.00334 1.89535
A30 3.17595 0.00070 0.00311 -0.00010 0.00301 3.17896
A31 3.08453 -0.00010 -0.00402 0.00034 -0.00368 3.08085
D1 -3.09966 -0.00036 -0.02309 -0.00018 -0.02328 -3.12294
D2 -0.50395 -0.00023 -0.05950 -0.00854 -0.06805 -0.57201
D3 0.09899 -0.00025 -0.01907 -0.00052 -0.01960 0.07939
D4 1.15484 0.00011 -0.02266 0.00275 -0.01989 1.13494
D5 -2.53264 0.00023 -0.05907 -0.00561 -0.06466 -2.59730
D6 -1.92969 0.00022 -0.01864 0.00241 -0.01622 -1.94591
D7 -1.09332 -0.00009 -0.02355 -0.00017 -0.02373 -1.11705
D8 1.50238 0.00003 -0.05997 -0.00853 -0.06850 1.43388
D9 2.10533 0.00001 -0.01954 -0.00051 -0.02005 2.08528
D10 -1.94765 -0.00073 -0.06116 -0.01566 -0.07681 -2.02446
D11 1.26183 -0.00086 -0.05500 -0.01450 -0.06955 1.19228
D12 2.34884 0.00029 -0.05051 -0.02047 -0.07099 2.27785
D13 -0.72487 0.00016 -0.04435 -0.01932 -0.06373 -0.78860
D14 0.19300 -0.00001 -0.06225 -0.01831 -0.08052 0.11248
D15 -2.88071 -0.00014 -0.05609 -0.01716 -0.07325 -2.95397
D16 1.70451 -0.00078 -0.03637 -0.03817 -0.07449 1.63002
D17 -0.27098 0.00038 -0.02551 -0.04302 -0.06842 -0.33940
D18 -2.45050 -0.00001 -0.03978 -0.04094 -0.08082 -2.53132
D19 -2.96017 -0.00009 -0.01239 0.00287 -0.00952 -2.96969
D20 0.19636 -0.00024 -0.01393 -0.00105 -0.01498 0.18138
D21 2.05174 0.00026 0.05652 0.01274 0.06929 2.12102
D22 -1.62231 0.00040 0.02160 0.00440 0.02596 -1.59635
D23 1.46105 0.00026 0.01722 0.00468 0.02190 1.48295
D24 -3.05854 0.00036 0.01795 0.00037 0.01832 -3.04023
D25 -0.93803 -0.00023 0.01575 0.00029 0.01603 -0.92200
D26 1.16073 0.00005 0.01789 -0.00139 0.01650 1.17724
D27 0.09764 0.00020 0.01645 -0.00350 0.01295 0.11059
D28 2.21816 -0.00039 0.01425 -0.00358 0.01066 2.22882
D29 -1.96627 -0.00011 0.01639 -0.00525 0.01114 -1.95513
D30 3.06274 -0.00017 -0.00343 -0.01171 -0.01514 3.04760
D31 1.01957 -0.00071 -0.00373 -0.01406 -0.01778 1.00178
D32 -1.12372 0.00036 -0.00089 -0.01243 -0.01333 -1.13705
D33 -2.60494 0.00010 0.02637 -0.02306 0.00327 -2.60167
D34 0.46278 0.00024 0.01983 -0.02417 -0.00435 0.45844
RMS Force 0.000612 0.000300 NO
Input orientation:
---------------------------------------------------------------------
---------------------------------------------------------------------
1 7 0 -1.256091 2.404489 -1.587253
2 1 0 -2.101266 2.055694 -1.107026
3 1 0 -1.530633 2.869483 -2.452931
4 1 0 -0.797896 3.088173 -0.983744
5 7 0 1.527463 1.077429 -2.720862
6 1 0 1.470905 0.587776 -3.627409
7 1 0 2.283071 0.640381 -2.188378
8 1 0 1.777531 2.052333 -2.878728
9 8 0 0.560213 -1.228869 -1.737397
10 6 0 0.418500 -2.158255 -2.664283
11 8 0 0.806412 -3.309512 -2.500891
12 1 0 -0.371655 -2.671169 -4.585490
13 1 0 -1.213878 -1.275372 -3.792052
14 6 0 -0.245134 -1.760571 -3.987045
15 8 0 0.643312 -0.841733 -4.680507
16 1 0 0.255955 -0.665034 -5.548952
17 78 0 -0.278258 0.599851 -1.781320
18 1 0 -1.881941 -0.725222 -0.446157
19 8 0 -2.020781 0.060483 -0.994523
---------------------------------------------------------------------
1 2 3 4 5
1 N 0.000000
2 H 1.032761 0.000000
3 H 1.020290 1.673121 0.000000
4 H 1.020583 1.667328 1.656273 0.000000
5 N 3.285472 4.090127 3.554602 3.531000 0.000000
6 H 3.859947 4.611672 3.949027 4.288171 1.031886
7 H 3.999887 4.732319 4.425293 4.115238 1.022494
8 H 3.315838 4.264270 3.434092 3.361065 1.018770
9 O 4.064824 4.274247 4.656191 4.587952 2.687338
10 C 4.978241 5.150887 5.396475 5.641705 3.420914
11 O 6.143164 6.259624 6.606365 6.768007 4.451242
12 H 5.961037 6.118375 6.048956 6.806194 4.597334
13 H 4.290023 4.369534 4.367311 5.205782 3.768033
14 C 4.912104 5.128706 5.044147 5.730243 3.577648
15 O 4.869692 5.357010 4.843682 5.584559 2.881860
16 H 5.234817 5.717478 5.026933 6.003190 3.556825
17 Pt 2.061684 2.428479 2.677823 2.664188 2.090800
18 H 3.389525 2.866766 4.131884 4.000767 4.477485
19 O 2.535832 2.000001 3.202762 3.265344 4.074857
6 7 8 9 10
6 H 0.000000
7 H 1.653236 0.000000
8 H 1.673162 1.650988 0.000000
9 O 2.775194 2.581806 3.681139 0.000000
10 C 3.094488 3.396391 4.429673 1.320211 0.000000
11 O 4.110894 4.228456 5.462162 2.229936 1.225792
12 H 3.864410 4.874431 5.462921 3.325694 2.139734
13 H 3.272077 4.297736 4.566871 2.714989 2.171636
14 C 2.930675 3.923212 4.456206 2.447898 1.532404
15 O 1.958933 3.331093 3.592837 2.969625 2.418456
16 H 2.595759 4.136032 4.102362 3.865026 3.252298
17 Pt 2.543179 2.593789 2.745957 2.012256 2.978631
18 H 4.804780 4.716729 5.198457 2.808038 3.502242
19 O 4.404770 4.503855 4.684535 2.979231 3.696077
11 12 13 14 15
11 O 0.000000
12 H 2.478079 0.000000
13 H 3.144264 1.813045 0.000000
14 C 2.390318 1.096965 1.100866 0.000000
15 O 3.296553 2.094283 2.103937 1.454128 0.000000
16 H 4.072707 2.312300 2.370573 1.972522 0.967194
17 Pt 4.120365 4.309486 2.904289 3.230776 3.366413
18 H 4.257668 4.816820 3.456008 4.035961 4.931551
19 O 4.649627 4.803809 3.203400 3.927385 4.636578
16 17 18 19
16 H 0.000000
17 Pt 4.010033 0.000000
18 H 5.532878 2.471898 0.000000
19 O 5.143221 1.986543 0.968150 0.000000
Deg. of freedom 51
---------------------------------------------------------------------
---------------------------------------------------------------------
1 7 0 -2.562768 -0.281926 0.588475
2 1 0 -2.750356 0.678171 0.919565
3 1 0 -2.658866 -0.930525 1.370188
4 1 0 -3.256977 -0.523225 -0.119648
5 7 0 -0.064112 -1.818762 -0.891113
6 1 0 0.728482 -2.096432 -0.291544
7 1 0 0.308335 -1.662128 -1.830390
8 1 0 -0.733398 -2.585133 -0.942350
9 8 0 1.130902 0.588147 -0.868429
10 6 0 2.274513 0.582896 -0.208820
11 8 0 3.292253 1.095855 -0.660088
12 1 0 3.300570 0.080418 1.600375
13 1 0 1.511398 0.292023 1.803406
14 6 0 2.312653 -0.103797 1.160581
15 8 0 2.129460 -1.531726 0.955768
16 1 0 2.240718 -1.963547 1.814031
17 78 0 -0.651440 0.032717 -0.117475
18 1 0 -0.637470 2.482359 0.213190
19 8 0 -1.099486 1.786011 0.702019
---------------------------------------------------------------------
B after Tr= 0.000000 0.000000 0.000000
Rot= 0.999984 -0.004966 -0.000284 -0.002831 Ang= -0.66 deg.
AccDes= 0.00D+00
guess.
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
0
0
NFock= 10 Conv=0.83D-08 -V/T= 2.1547
NMatT=0.
-------------------------------------------------------------------
Number Number X Y Z
-------------------------------------------------------------------
1 7 0.000594849 -0.000158488 0.000614883
2 1 -0.000090053 0.000148045 -0.000095045
3 1 -0.000137564 -0.000090311 -0.000110054
4 1 -0.000204953 0.000124716 -0.000083661
5 7 -0.000423410 0.000145809 -0.000052623
6 1 -0.000002838 -0.000218070 0.000519915
7 1 -0.000106808 -0.000060428 -0.000150085
8 1 0.000024286 0.000054574 0.000100210
9 8 -0.000164956 -0.000047954 0.000313269
10 6 -0.000315844 0.000160293 0.000185855
11 8 0.000298322 -0.000704194 0.000268982
12 1 -0.000008430 0.000227528 -0.000013232
13 1 -0.000122546 0.000118442 0.000027945
14 6 0.000238448 -0.000159497 -0.000164020
15 8 -0.000086729 0.000401282 -0.000439005
16 1 0.000063159 -0.000046947 -0.000073208
17 78 0.000423765 0.000012399 -0.000916948
18 1 0.000115529 -0.000432323 0.000261527
19 8 -0.000094226 0.000525123 -0.000194709
-------------------------------------------------------------------
Berny optimization.
DE= -1.58D-04 DEPred=-1.19D-04 R= 1.32D+00
ITU= 1 0 0 1 1 1 1 1 1 1 0 -1 1 1 1 1 0 -1 1 0
ITU= -1 0 -1 -1 1 1 0 1 0 0
Eigenvalues --- 0.00070 0.00138 0.00220 0.00268 0.00367
Eigenvalues --- 0.00560 0.01168 0.02624 0.03715 0.04350
Eigenvalues --- 0.04474 0.05081 0.06268 0.06734 0.06977
Eigenvalues --- 0.07372 0.09109 0.11055 0.11376 0.12267
Eigenvalues --- 0.12678 0.13950 0.14359 0.15095 0.15551
Eigenvalues --- 0.15863 0.16076 0.16169 0.16696 0.18205
Eigenvalues --- 0.20179 0.20587 0.21723 0.23744 0.24788
Eigenvalues --- 0.26288 0.32348 0.34438 0.35464 0.36172
Eigenvalues --- 0.42624 0.42864 0.43646 0.44173 0.44278
Eigenvalues --- 0.44403 0.44672 0.50321 0.55575 0.64290
DidBck=F Rises=F RFO-DIIS coefs: 1.11867 -0.16890 0.08147 -0.11775
0.08651
R1 1.95164 -0.00001 -0.00004 -0.00030 -0.00034 1.95130
R2 1.92807 0.00009 -0.00003 0.00019 0.00016 1.92823
R3 1.92862 -0.00007 0.00003 -0.00014 -0.00011 1.92852
R4 3.89602 -0.00002 -0.00010 -0.00004 -0.00014 3.89588
R5 1.94998 -0.00035 0.00039 -0.00030 0.00009 1.95007
R6 1.93223 -0.00015 -0.00026 -0.00033 -0.00059 1.93164
R7 1.92520 0.00005 -0.00005 0.00015 0.00010 1.92530
R8 3.95104 -0.00064 -0.00020 -0.00080 -0.00100 3.95004
R9 2.49484 0.00013 -0.00006 -0.00042 -0.00048 2.49436
R10 3.80261 0.00005 -0.00005 0.00074 0.00070 3.80331
R11 2.31641 0.00079 0.00005 0.00050 0.00056 2.31697
R12 2.89582 0.00064 0.00038 0.00120 0.00158 2.89740
R13 2.07296 -0.00018 -0.00013 0.00009 -0.00004 2.07293
R14 2.08034 0.00016 -0.00003 0.00052 0.00049 2.08082
R15 2.74790 0.00044 0.00043 0.00046 0.00090 2.74880
R16 1.82773 0.00003 0.00002 0.00006 0.00008 1.82782
R17 3.75402 -0.00003 -0.00007 0.00016 0.00009 3.75411
R18 1.82954 0.00053 0.00005 0.00039 0.00045 1.82999
A1 1.90524 -0.00014 -0.00019 -0.00230 -0.00248 1.90276
A2 1.89514 -0.00014 -0.00004 -0.00004 -0.00007 1.89506
A3 1.70751 0.00017 -0.00002 0.00085 0.00084 1.70835
A4 1.89360 -0.00008 0.00010 -0.00012 -0.00003 1.89357
A5 2.03385 -0.00024 0.00075 -0.00044 0.00031 2.03416
A6 2.01430 0.00040 -0.00067 0.00182 0.00115 2.01545
A7 1.87045 -0.00008 0.00001 -0.00008 -0.00008 1.87037
A8 1.90859 0.00025 0.00045 0.00010 0.00057 1.90916
A9 1.81219 -0.00028 -0.00389 -0.00014 -0.00402 1.80817
A10 1.88424 0.00002 0.00006 -0.00081 -0.00074 1.88349
A11 1.88239 0.00002 0.00204 0.00329 0.00532 1.88771
A12 2.09464 0.00005 0.00112 -0.00215 -0.00101 2.09362
A13 2.18917 0.00001 0.00031 0.00077 0.00109 2.19025
A14 2.13366 -0.00014 0.00007 0.00003 0.00010 2.13376
A15 2.05988 -0.00015 0.00022 -0.00014 0.00008 2.05997
A16 2.08960 0.00030 -0.00029 0.00010 -0.00018 2.08942
A17 1.88119 -0.00007 -0.00013 -0.00037 -0.00050 1.88069
A18 1.92045 -0.00020 0.00013 -0.00108 -0.00095 1.91951
A19 1.88708 0.00079 0.00074 0.00298 0.00372 1.89081
A20 1.94014 0.00004 0.00001 0.00000 0.00001 1.94015
A21 1.91222 -0.00027 -0.00055 -0.00005 -0.00060 1.91162
A22 1.92157 -0.00027 -0.00018 -0.00137 -0.00156 1.92001
A23 1.87438 0.00004 0.00030 0.00015 0.00046 1.87484
A24 1.82552 0.00003 0.00019 -0.00192 -0.00175 1.82377
A25 3.00776 -0.00019 -0.00146 -0.00211 -0.00357 3.00419
A26 1.35344 -0.00011 -0.00015 -0.00002 -0.00014 1.35329
A27 1.42784 0.00013 0.00049 0.00299 0.00345 1.43128
A28 1.68113 -0.00005 -0.00039 -0.00115 -0.00151 1.67962
A29 1.89535 -0.00011 -0.00022 -0.00120 -0.00142 1.89393
A30 3.17896 -0.00008 0.00004 -0.00194 -0.00190 3.17706
A31 3.08085 0.00007 -0.00049 0.00288 0.00239 3.08325
D1 -3.12294 -0.00005 -0.00528 0.00884 0.00356 -3.11938
D2 -0.57201 -0.00003 -0.01300 -0.00066 -0.01366 -0.58567
D3 0.07939 -0.00012 -0.00479 0.00597 0.00117 0.08056
D4 1.13494 0.00010 -0.00536 0.01121 0.00586 1.14080
D5 -2.59730 0.00012 -0.01308 0.00171 -0.01137 -2.60867
D6 -1.94591 0.00003 -0.00487 0.00833 0.00346 -1.94245
D7 -1.11705 0.00005 -0.00558 0.00998 0.00440 -1.11265
D8 1.43388 0.00006 -0.01330 0.00048 -0.01282 1.42106
D9 2.08528 -0.00003 -0.00509 0.00710 0.00201 2.08729
D10 -2.02446 -0.00022 -0.02017 -0.00226 -0.02244 -2.04690
D11 1.19228 -0.00011 -0.01849 -0.00004 -0.01851 1.17377
D12 2.27785 0.00000 -0.01920 -0.00345 -0.02267 2.25518
D13 -0.78860 0.00010 -0.01752 -0.00124 -0.01874 -0.80733
D14 0.11248 -0.00008 -0.02205 -0.00366 -0.02572 0.08676
D15 -2.95397 0.00002 -0.02037 -0.00145 -0.02179 -2.97575
D16 1.63002 -0.00012 -0.01961 -0.00829 -0.02788 1.60214
D17 -0.33940 0.00007 -0.01874 -0.00997 -0.02871 -0.36811
D18 -2.53132 0.00002 -0.02204 -0.00895 -0.03102 -2.56235
D19 -2.96969 0.00005 -0.00390 0.00951 0.00562 -2.96407
D20 0.18138 0.00014 -0.00448 0.01021 0.00573 0.18711
D21 2.12102 0.00017 0.01405 0.01365 0.02770 2.14872
D22 -1.59635 0.00020 0.00665 0.00440 0.01105 -1.58530
D23 1.48295 0.00027 0.00612 0.00730 0.01343 1.49638
D24 -3.04023 0.00000 0.00658 -0.00626 0.00032 -3.03991
D25 -0.92200 -0.00011 0.00659 -0.00713 -0.00054 -0.92254
D26 1.17724 -0.00008 0.00690 -0.00762 -0.00072 1.17652
D27 0.11059 0.00009 0.00601 -0.00558 0.00042 0.11102
D28 2.22882 -0.00003 0.00602 -0.00645 -0.00044 2.22839
D29 -1.95513 0.00001 0.00633 -0.00694 -0.00061 -1.95574
D30 3.04760 -0.00001 -0.00254 -0.01156 -0.01410 3.03350
D31 1.00178 -0.00023 -0.00251 -0.01279 -0.01530 0.98649
D32 -1.13705 0.00007 -0.00203 -0.01186 -0.01389 -1.15094
D33 -2.60167 0.00005 0.00059 -0.00747 -0.00686 -2.60853
D34 0.45844 -0.00005 -0.00118 -0.00944 -0.01063 0.44780
RMS Force 0.000221 0.000300 YES
Input orientation:
---------------------------------------------------------------------
---------------------------------------------------------------------
1 7 0 -1.254479 2.406750 -1.578220
2 1 0 -2.096689 2.061556 -1.090623
3 1 0 -1.537074 2.871510 -2.441530
4 1 0 -0.789548 3.090292 -0.979819
5 7 0 1.516866 1.075328 -2.728662
6 1 0 1.460158 0.568094 -3.625539
7 1 0 2.279790 0.656234 -2.192790
8 1 0 1.756501 2.049613 -2.905707
9 8 0 0.549370 -1.232329 -1.734422
10 6 0 0.411392 -2.160335 -2.662892
11 8 0 0.790458 -3.314355 -2.496049
12 1 0 -0.362469 -2.667914 -4.592513
13 1 0 -1.204332 -1.267207 -3.806918
14 6 0 -0.236345 -1.757948 -3.993060
15 8 0 0.661343 -0.843120 -4.680892
16 1 0 0.288285 -0.675673 -5.557442
17 78 0 -0.283823 0.599165 -1.779962
18 1 0 -1.881471 -0.724675 -0.437927
19 8 0 -2.022108 0.065371 -0.979980
---------------------------------------------------------------------
1 2 3 4 5
1 N 0.000000
2 H 1.032582 0.000000
3 H 1.020375 1.671569 0.000000
4 H 1.020527 1.667091 1.656279 0.000000
5 N 3.282767 4.088227 3.554612 3.526766 0.000000
6 H 3.865414 4.615992 3.961187 4.292143 1.031935
7 H 3.991624 4.726866 4.420155 4.100825 1.022180
8 H 3.309951 4.259313 3.426166 3.357741 1.018824
9 O 4.064624 4.273849 4.657762 4.587721 2.692554
10 C 4.980954 5.156245 5.400461 5.643055 3.419929
11 O 6.144527 6.261889 6.609485 6.768668 4.455456
12 H 5.969410 6.135034 6.057363 6.811086 4.584507
13 H 4.297391 4.388077 4.370810 5.210790 3.749003
14 C 4.920646 5.145253 5.052823 5.735075 3.563692
15 O 4.884527 5.379025 4.862741 5.592383 2.867675
16 H 5.264567 5.756127 5.061952 6.024853 3.546465
17 Pt 2.061610 2.429045 2.678033 2.664901 2.090273
18 H 3.391048 2.869741 4.131050 4.004986 4.476178
19 O 2.535586 2.000640 3.200906 3.266397 4.074585
6 7 8 9 10
6 H 0.000000
7 H 1.652977 0.000000
8 H 1.673581 1.650330 0.000000
9 O 2.765390 2.602139 3.687848 0.000000
10 C 3.077487 3.412472 4.426278 1.319958 0.000000
11 O 4.098494 4.251547 5.465639 2.230029 1.226087
12 H 3.837807 4.877516 5.439707 3.325814 2.140079
13 H 3.240484 4.294664 4.536519 2.715129 2.171874
14 C 2.902355 3.924306 4.432977 2.448483 1.533241
15 O 1.934787 3.325370 3.566308 2.974174 2.422779
16 H 2.579244 4.130491 4.076094 3.872147 3.255426
17 Pt 2.539407 2.597266 2.744817 2.012624 2.979552
18 H 4.795686 4.722557 5.198216 2.801356 3.502686
19 O 4.402032 4.508475 4.682257 2.977534 3.702416
11 12 13 14 15
11 O 0.000000
12 H 2.478364 0.000000
13 H 3.144579 1.813249 0.000000
14 C 2.391186 1.096946 1.101124 0.000000
15 O 3.301093 2.094249 2.103432 1.454602 0.000000
16 H 4.072708 2.307292 2.375322 1.973283 0.967239
17 Pt 4.120983 4.311663 2.905036 3.233580 3.374747
18 H 4.252236 4.831576 3.478931 4.051304 4.947998
19 O 4.650972 4.824483 3.230495 3.948682 4.660796
16 17 18 19
16 H 0.000000
17 Pt 4.027639 0.000000
18 H 5.560546 2.471051 0.000000
19 O 5.180755 1.986591 0.968387 0.000000
Deg. of freedom 51
---------------------------------------------------------------------
---------------------------------------------------------------------
1 7 0 -2.565542 -0.292749 0.579419
2 1 0 -2.760860 0.665620 0.910488
3 1 0 -2.662796 -0.940994 1.361394
4 1 0 -3.255019 -0.537861 -0.131929
5 7 0 -0.056457 -1.814127 -0.892469
6 1 0 0.747674 -2.077993 -0.302014
7 1 0 0.300746 -1.661563 -1.837975
8 1 0 -0.718007 -2.588115 -0.928453
9 8 0 1.128315 0.603544 -0.860457
10 6 0 2.273097 0.593018 -0.203454
11 8 0 3.287114 1.120404 -0.647213
12 1 0 3.306132 0.063605 1.594461
13 1 0 1.515997 0.261060 1.804939
14 6 0 2.318393 -0.119034 1.153660
15 8 0 2.142764 -1.545278 0.928165
16 1 0 2.271650 -1.990687 1.777018
17 78 0 -0.651953 0.032633 -0.115230
18 1 0 -0.646576 2.480353 0.223493
19 8 0 -1.113391 1.782005 0.705330
---------------------------------------------------------------------
B after Tr= 0.000000 0.000000 0.000000
Rot= 0.999989 -0.004370 -0.000268 -0.001539 Ang= -0.53 deg.
AccDes= 0.00D+00
guess.
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
0
0
NFock= 10 Conv=0.90D-08 -V/T= 2.1547
NMatT=0.
-------------------------------------------------------------------
Number Number X Y Z
-------------------------------------------------------------------
1 7 0.000345300 -0.000126259 0.000258763
2 1 -0.000104810 0.000030537 0.000060138
3 1 0.000005627 -0.000059442 -0.000130663
4 1 -0.000135119 0.000106249 -0.000062326
5 7 -0.000305031 0.000245607 0.000168183
6 1 0.000112451 -0.000084981 -0.000050381
7 1 -0.000013918 -0.000088692 0.000107154
8 1 -0.000042801 -0.000006653 0.000076283
9 8 -0.000331702 0.000042523 0.000109668
10 6 0.000031813 0.000085858 -0.000032549
11 8 0.000076686 -0.000337746 0.000084213
12 1 0.000005638 0.000251397 -0.000003227
13 1 -0.000024228 0.000011997 0.000017964
14 6 -0.000097339 -0.000241081 -0.000090821
15 8 -0.000067098 0.000011052 -0.000240644
16 1 0.000059016 -0.000051725 0.000031554
17 78 0.000426051 0.000201591 -0.000340359
18 1 0.000013637 -0.000268428 0.000144119
19 8 0.000045827 0.000278196 -0.000107069
-------------------------------------------------------------------
Berny optimization.
DE= -2.45D-05 DEPred=-1.79D-05 R= 1.37D+00
ITU= 1 1 0 0 1 1 1 1 1 1 1 0 -1 1 1 1 1 0 -1 1
ITU= 0 -1 0 -1 -1 1 1 0 1 0 0
Eigenvalues --- 0.00065 0.00147 0.00234 0.00257 0.00331
Eigenvalues --- 0.00517 0.01136 0.02870 0.03821 0.04345
Eigenvalues --- 0.04511 0.05210 0.06201 0.06535 0.07166
Eigenvalues --- 0.07300 0.08964 0.10809 0.11387 0.12172
Eigenvalues --- 0.12638 0.13757 0.14037 0.15053 0.15343
Eigenvalues --- 0.15897 0.16045 0.16130 0.16693 0.18348
Eigenvalues --- 0.20281 0.20559 0.21683 0.22672 0.25162
Eigenvalues --- 0.26468 0.32562 0.34499 0.35485 0.36865
Eigenvalues --- 0.42659 0.42966 0.43587 0.44164 0.44275
Eigenvalues --- 0.44375 0.45735 0.50925 0.55636 0.63812
DidBck=F Rises=F RFO-DIIS coefs: 1.03560 0.33979 -0.21406 -0.09357
-0.06777
R1 1.95130 0.00012 -0.00011 -0.00002 -0.00014 1.95116
R2 1.92823 0.00008 -0.00011 0.00040 0.00029 1.92852
R3 1.92852 -0.00004 0.00022 -0.00028 -0.00006 1.92845
R4 3.89588 -0.00008 -0.00023 -0.00009 -0.00032 3.89556
R5 1.95007 0.00008 -0.00003 0.00013 0.00010 1.95018
R6 1.93164 0.00006 -0.00032 0.00030 -0.00002 1.93162
R7 1.92530 -0.00002 0.00000 0.00011 0.00011 1.92541
R8 3.95004 -0.00033 -0.00114 -0.00058 -0.00172 3.94832
R9 2.49436 0.00034 0.00045 -0.00084 -0.00038 2.49398
R10 3.80331 0.00010 -0.00075 -0.00019 -0.00094 3.80237
R11 2.31697 0.00036 0.00025 0.00006 0.00030 2.31727
R12 2.89740 0.00026 -0.00015 0.00124 0.00108 2.89849
R13 2.07293 -0.00021 -0.00038 0.00021 -0.00017 2.07276
R14 2.08082 0.00002 -0.00015 0.00028 0.00013 2.08095
R15 2.74880 0.00006 0.00057 0.00004 0.00061 2.74941
R16 1.82782 -0.00006 0.00008 -0.00010 -0.00002 1.82779
R17 3.75411 -0.00005 0.00011 -0.00046 -0.00035 3.75376
R18 1.82999 0.00032 0.00056 -0.00013 0.00043 1.83042
A1 1.90276 0.00000 -0.00080 -0.00088 -0.00170 1.90106
A2 1.89506 -0.00009 -0.00029 -0.00049 -0.00078 1.89428
A3 1.70835 0.00007 0.00002 0.00124 0.00125 1.70959
A4 1.89357 -0.00004 0.00008 -0.00054 -0.00046 1.89312
A5 2.03416 -0.00025 0.00086 -0.00317 -0.00231 2.03185
A6 2.01545 0.00031 -0.00004 0.00386 0.00382 2.01927
A7 1.87037 -0.00004 0.00087 -0.00060 0.00025 1.87062
A8 1.90916 0.00000 -0.00034 0.00005 -0.00035 1.90881
A9 1.80817 0.00015 -0.00075 0.00324 0.00245 1.81062
A10 1.88349 0.00011 -0.00074 -0.00008 -0.00080 1.88269
A11 1.88771 -0.00013 0.00302 -0.00043 0.00259 1.89030
A12 2.09362 -0.00009 -0.00165 -0.00203 -0.00370 2.08992
A13 2.19025 0.00070 0.00165 0.00076 0.00241 2.19267
A14 2.13376 -0.00021 0.00100 -0.00154 -0.00055 2.13322
A15 2.05997 0.00033 -0.00015 0.00036 0.00021 2.06017
A16 2.08942 -0.00012 -0.00083 0.00118 0.00035 2.08977
A17 1.88069 0.00004 0.00040 -0.00033 0.00006 1.88076
A18 1.91951 -0.00010 0.00014 -0.00016 -0.00001 1.91949
A19 1.89081 0.00031 0.00040 0.00097 0.00137 1.89217
A20 1.94015 0.00000 -0.00011 0.00023 0.00012 1.94026
A21 1.91162 -0.00022 -0.00012 -0.00071 -0.00084 1.91078
A22 1.92001 -0.00002 -0.00065 0.00001 -0.00065 1.91937
A23 1.87484 -0.00001 0.00018 -0.00011 0.00007 1.87491
A24 1.82377 -0.00024 -0.00129 -0.00065 -0.00197 1.82180
A25 3.00419 -0.00018 -0.00078 -0.00226 -0.00306 3.00113
A26 1.35329 0.00007 0.00103 -0.00062 0.00045 1.35374
A27 1.43128 0.00038 0.00157 0.00276 0.00430 1.43558
A28 1.67962 -0.00022 -0.00128 -0.00173 -0.00298 1.67665
A29 1.89393 0.00002 -0.00087 -0.00069 -0.00156 1.89238
A30 3.17706 -0.00017 -0.00025 -0.00127 -0.00152 3.17554
A31 3.08325 0.00016 0.00028 0.00344 0.00372 3.08696
D1 -3.11938 0.00007 -0.00102 0.00804 0.00702 -3.11236
D2 -0.58567 -0.00005 -0.00674 0.01125 0.00452 -0.58115
D3 0.08056 -0.00009 -0.00131 0.00460 0.00330 0.08386
D4 1.14080 0.00013 -0.00040 0.00957 0.00917 1.14997
D5 -2.60867 0.00001 -0.00611 0.01278 0.00667 -2.60201
D6 -1.94245 -0.00003 -0.00068 0.00614 0.00545 -1.93699
D7 -1.11265 0.00012 -0.00136 0.00965 0.00828 -1.10437
D8 1.42106 0.00000 -0.00708 0.01285 0.00578 1.42684
D9 2.08729 -0.00004 -0.00165 0.00621 0.00457 2.09185
D10 -2.04690 -0.00011 -0.01494 -0.00489 -0.01984 -2.06675
D11 1.17377 0.00000 -0.01389 -0.00399 -0.01785 1.15592
D12 2.25518 -0.00008 -0.01679 -0.00554 -0.02233 2.23285
D13 -0.80733 0.00003 -0.01573 -0.00464 -0.02033 -0.82767
D14 0.08676 -0.00004 -0.01721 -0.00343 -0.02067 0.06609
D15 -2.97575 0.00007 -0.01616 -0.00253 -0.01868 -2.99443
D16 1.60214 -0.00001 -0.02411 -0.00082 -0.02497 1.57717
D17 -0.36811 -0.00004 -0.02604 -0.00199 -0.02809 -0.39621
D18 -2.56235 0.00009 -0.02666 0.00165 -0.02495 -2.58730
D19 -2.96407 -0.00004 -0.00037 -0.00683 -0.00720 -2.97128
D20 0.18711 -0.00017 -0.00174 -0.00716 -0.00890 0.17820
D21 2.14872 -0.00013 0.01070 0.00041 0.01110 2.15983
D22 -1.58530 -0.00025 0.00508 0.00366 0.00874 -1.57656
D23 1.49638 -0.00009 0.00535 0.00711 0.01245 1.50883
D24 -3.03991 0.00008 0.00292 0.00452 0.00744 -3.03247
D25 -0.92254 0.00005 0.00311 0.00451 0.00762 -0.91493
D26 1.17652 0.00015 0.00264 0.00502 0.00766 1.18418
D27 0.11102 -0.00004 0.00157 0.00422 0.00579 0.11681
D28 2.22839 -0.00007 0.00175 0.00421 0.00596 2.23435
D29 -1.95574 0.00003 0.00129 0.00472 0.00601 -1.94973
D30 3.03350 -0.00002 -0.00563 -0.00499 -0.01061 3.02288
D31 0.98649 -0.00012 -0.00625 -0.00475 -0.01100 0.97549
D32 -1.15094 0.00004 -0.00559 -0.00458 -0.01018 -1.16112
D33 -2.60853 0.00001 -0.00956 0.00266 -0.00688 -2.61541
D34 0.44780 -0.00010 -0.01061 0.00200 -0.00860 0.43920
RMS Force 0.000166 0.000300 YES
Input orientation:
---------------------------------------------------------------------
---------------------------------------------------------------------
1 7 0 -1.251769 2.408357 -1.573929
2 1 0 -2.091937 2.066418 -1.080702
3 1 0 -1.539806 2.870281 -2.437144
4 1 0 -0.784075 3.094447 -0.980677
5 7 0 1.513953 1.076421 -2.727731
6 1 0 1.467355 0.557301 -3.618430
7 1 0 2.279911 0.674019 -2.183481
8 1 0 1.742832 2.051183 -2.916347
9 8 0 0.540096 -1.235268 -1.733575
10 6 0 0.408934 -2.161452 -2.664563
11 8 0 0.790530 -3.314825 -2.497830
12 1 0 -0.363441 -2.668655 -4.595414
13 1 0 -1.202929 -1.264981 -3.812450
14 6 0 -0.235926 -1.758548 -3.996633
15 8 0 0.664207 -0.846561 -4.685719
16 1 0 0.296986 -0.687371 -5.566249
17 78 0 -0.285947 0.598890 -1.780229
18 1 0 -1.880898 -0.726938 -0.439113
19 8 0 -2.022250 0.067639 -0.974730
---------------------------------------------------------------------
1 2 3 4 5
1 N 0.000000
2 H 1.032510 0.000000
3 H 1.020529 1.670623 0.000000
4 H 1.020493 1.666539 1.656103 0.000000
5 N 3.279410 4.085981 3.553563 3.522152 0.000000
6 H 3.872987 4.624507 3.973453 4.296951 1.031989
7 H 3.981488 4.718894 4.413405 4.085734 1.022168
8 H 3.301106 4.251504 3.417056 3.349699 1.018883
9 O 4.063529 4.272584 4.655806 4.589850 2.698268
10 C 4.983028 5.161187 5.400707 5.646523 3.421824
11 O 6.146494 6.266949 6.609817 6.771994 4.456370
12 H 5.974491 6.145064 6.059849 6.815908 4.586768
13 H 4.301950 4.398978 4.370966 5.215266 3.747029
14 C 4.925903 5.155366 5.055508 5.740036 3.565002
15 O 4.893740 5.392396 4.871209 5.599679 2.872916
16 H 5.284012 5.780176 5.081533 6.041383 3.556565
17 Pt 2.061442 2.429934 2.676362 2.667437 2.089362
18 H 3.393182 2.873850 4.128978 4.012393 4.473801
19 O 2.536068 2.002799 3.197845 3.270273 4.073743
6 7 8 9 10
6 H 0.000000
7 H 1.653163 0.000000
8 H 1.673467 1.649887 0.000000
9 O 2.761484 2.621975 3.694088 0.000000
10 C 3.069485 3.431019 4.425943 1.319756 0.000000
11 O 4.087443 4.269419 5.465901 2.229654 1.226248
12 H 3.835767 4.896754 5.434383 3.325823 2.140562
13 H 3.238638 4.306209 4.525202 2.713068 2.172420
14 C 2.899545 3.941362 4.426799 2.448971 1.533815
15 O 1.937778 3.344227 3.562447 2.980210 2.424701
16 H 2.590940 4.150722 4.075798 3.879263 3.256567
17 Pt 2.540626 2.598439 2.741508 2.012128 2.980670
18 H 4.792508 4.724176 5.194812 2.791997 3.500541
19 O 4.405255 4.509697 4.677625 2.973051 3.706081
11 12 13 14 15
11 O 0.000000
12 H 2.479726 0.000000
13 H 3.147056 1.813304 0.000000
14 C 2.392074 1.096856 1.101192 0.000000
15 O 3.300779 2.093858 2.103300 1.454923 0.000000
16 H 4.069680 2.303078 2.378904 1.973603 0.967226
17 Pt 4.122004 4.313713 2.905993 3.236118 3.381419
18 H 4.251118 4.831954 3.482605 4.052913 4.952327
19 O 4.655387 4.832008 3.240343 3.956995 4.671644
16 17 18 19
16 H 0.000000
17 Pt 4.040819 0.000000
18 H 5.570661 2.469875 0.000000
19 O 5.199129 1.986405 0.968617 0.000000
Deg. of freedom 51
---------------------------------------------------------------------
---------------------------------------------------------------------
1 7 0 -2.566815 -0.297115 0.575703
2 1 0 -2.767320 0.661066 0.903978
3 1 0 -2.661926 -0.942514 1.360492
4 1 0 -3.255805 -0.547634 -0.134183
5 7 0 -0.057695 -1.811653 -0.895697
6 1 0 0.757801 -2.071000 -0.318888
7 1 0 0.281559 -1.662173 -1.848267
8 1 0 -0.717176 -2.588027 -0.916898
9 8 0 1.126019 0.612771 -0.855156
10 6 0 2.273313 0.595750 -0.203095
11 8 0 3.286602 1.123298 -0.648764
12 1 0 3.309615 0.061868 1.592191
13 1 0 1.518958 0.252457 1.805015
14 6 0 2.322193 -0.122132 1.151469
15 8 0 2.151490 -1.548666 0.921991
16 1 0 2.292327 -1.996915 1.767427
17 78 0 -0.652281 0.032429 -0.113866
18 1 0 -0.646104 2.478475 0.228344
19 8 0 -1.118541 1.780669 0.705931
---------------------------------------------------------------------
B after Tr= 0.000000 0.000000 0.000000
Rot= 0.999999 -0.001249 -0.000416 -0.000492 Ang= -0.16 deg.
AccDes= 0.00D+00
guess.
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
0
0
NFock= 10 Conv=0.58D-08 -V/T= 2.1547
NMatT=0.
-------------------------------------------------------------------
Number Number X Y Z
-------------------------------------------------------------------
1 7 0.000090898 0.000042628 -0.000008476
2 1 -0.000083628 -0.000079208 0.000052489
3 1 0.000042421 -0.000043311 -0.000059554
4 1 0.000004336 0.000061121 -0.000049052
5 7 -0.000021896 0.000000427 0.000091976
6 1 -0.000021088 0.000142575 -0.000204888
7 1 -0.000018756 -0.000059554 0.000136072
8 1 -0.000009118 -0.000101887 -0.000052144
9 8 -0.000121747 0.000152905 -0.000011905
10 6 0.000018850 0.000007133 -0.000189697
11 8 -0.000024305 -0.000183424 -0.000061072
12 1 -0.000025657 0.000166975 0.000038102
13 1 0.000004102 -0.000025832 0.000026489
14 6 -0.000035442 -0.000188795 -0.000132470
15 8 0.000009338 -0.000097532 0.000153457
16 1 0.000063158 0.000005216 0.000094169
17 78 0.000103976 0.000192063 0.000194903
18 1 -0.000060450 -0.000103366 0.000030393
19 8 0.000085010 0.000111865 -0.000048793
-------------------------------------------------------------------
Berny optimization.
Update second derivatives using D2CorX and points 28 29 30 31 32
DE= -7.12D-06 DEPred=-7.89D-06 R= 9.03D-01
ITU= 1 1 1 0 0 1 1 1 1 1 1 1 0 -1 1 1 1 1 0 -1
ITU= 1 0 -1 0 -1 -1 1 1 0 1 0 0
Eigenvalues --- 0.00062 0.00140 0.00236 0.00290 0.00321
Eigenvalues --- 0.00482 0.01174 0.02874 0.03863 0.04340
Eigenvalues --- 0.04566 0.05154 0.06163 0.06394 0.07111
Eigenvalues --- 0.07503 0.09167 0.10586 0.11427 0.12364
Eigenvalues --- 0.12663 0.13466 0.14115 0.14996 0.15607
Eigenvalues --- 0.15879 0.16084 0.16138 0.16695 0.18318
Eigenvalues --- 0.20272 0.20685 0.21728 0.22759 0.26276
Eigenvalues --- 0.26577 0.33081 0.34914 0.35524 0.37097
Eigenvalues --- 0.42650 0.42934 0.43694 0.44160 0.44289
Eigenvalues --- 0.44361 0.46328 0.51127 0.55706 0.65089
DidBck=F Rises=F RFO-DIIS coefs: 0.84322 0.35886 -0.13058 0.01248
-0.08398
R1 1.95116 0.00013 -0.00005 0.00028 0.00023 1.95140
R2 1.92852 0.00002 -0.00005 0.00010 0.00006 1.92858
R3 1.92845 0.00000 0.00007 -0.00002 0.00005 1.92850
R4 3.89556 -0.00005 0.00001 -0.00055 -0.00054 3.89502
R5 1.95018 0.00011 -0.00044 0.00036 -0.00008 1.95010
R6 1.93162 0.00006 -0.00007 0.00014 0.00007 1.93169
R7 1.92541 -0.00008 0.00002 -0.00007 -0.00005 1.92535
R8 3.94832 -0.00005 -0.00054 -0.00027 -0.00081 3.94752
R9 2.49398 0.00026 0.00034 0.00031 0.00064 2.49462
R10 3.80237 0.00014 0.00008 0.00015 0.00023 3.80261
R11 2.31727 0.00016 0.00019 0.00004 0.00022 2.31749
R12 2.89849 -0.00023 -0.00013 -0.00049 -0.00062 2.89787
R13 2.07276 -0.00016 -0.00016 -0.00012 -0.00028 2.07247
R14 2.08095 -0.00002 0.00008 -0.00005 0.00003 2.08098
R15 2.74941 -0.00014 -0.00002 -0.00015 -0.00017 2.74924
R16 1.82779 -0.00011 0.00003 -0.00015 -0.00012 1.82767
R17 3.75376 -0.00004 0.00035 -0.00048 -0.00012 3.75364
R18 1.83042 0.00011 0.00029 -0.00002 0.00027 1.83069
A1 1.90106 0.00005 -0.00071 0.00004 -0.00067 1.90039
A2 1.89428 0.00002 0.00029 0.00001 0.00029 1.89457
A3 1.70959 -0.00006 -0.00017 0.00014 -0.00003 1.70956
A4 1.89312 0.00000 0.00004 -0.00014 -0.00010 1.89302
A5 2.03185 -0.00014 -0.00003 -0.00137 -0.00140 2.03045
A6 2.01927 0.00012 0.00050 0.00137 0.00187 2.02114
A7 1.87062 0.00008 -0.00001 0.00026 0.00025 1.87087
A8 1.90881 -0.00014 -0.00006 -0.00012 -0.00018 1.90863
A9 1.81062 0.00011 0.00123 0.00029 0.00152 1.81215
A10 1.88269 0.00006 -0.00023 0.00027 0.00003 1.88272
A11 1.89030 -0.00014 -0.00038 -0.00011 -0.00050 1.88980
A12 2.08992 0.00002 -0.00045 -0.00053 -0.00098 2.08895
A13 2.19267 0.00020 -0.00013 0.00083 0.00069 2.19336
A14 2.13322 0.00020 0.00043 0.00018 0.00061 2.13383
A15 2.06017 -0.00018 -0.00028 0.00000 -0.00028 2.05989
A16 2.08977 -0.00002 -0.00015 -0.00017 -0.00033 2.08944
A17 1.88076 0.00019 0.00011 0.00066 0.00077 1.88153
A18 1.91949 0.00005 -0.00058 0.00017 -0.00041 1.91909
A19 1.89217 -0.00049 0.00055 -0.00086 -0.00031 1.89186
A20 1.94026 -0.00005 -0.00006 -0.00010 -0.00016 1.94010
A21 1.91078 0.00012 0.00037 -0.00041 -0.00005 1.91074
A22 1.91937 0.00017 -0.00035 0.00052 0.00017 1.91954
A23 1.87491 0.00004 -0.00010 -0.00016 -0.00026 1.87465
A24 1.82180 -0.00011 -0.00044 -0.00064 -0.00109 1.82071
A25 3.00113 0.00001 0.00020 0.00031 0.00050 3.00163
A26 1.35374 0.00005 0.00030 0.00003 0.00033 1.35407
A27 1.43558 0.00011 0.00015 0.00104 0.00118 1.43677
A28 1.67665 -0.00005 -0.00001 -0.00049 -0.00050 1.67615
A29 1.89238 0.00009 -0.00044 0.00044 0.00000 1.89237
A30 3.17554 -0.00006 -0.00015 -0.00061 -0.00076 3.17478
A31 3.08696 -0.00003 0.00010 -0.00001 0.00009 3.08705
D1 -3.11236 -0.00004 0.00289 0.00181 0.00470 -3.10766
D2 -0.58115 0.00002 0.00122 0.01009 0.01131 -0.56984
D3 0.08386 -0.00001 0.00279 0.00182 0.00461 0.08847
D4 1.14997 -0.00001 0.00385 0.00222 0.00607 1.15604
D5 -2.60201 0.00005 0.00218 0.01049 0.01268 -2.58933
D6 -1.93699 0.00002 0.00375 0.00223 0.00598 -1.93101
D7 -1.10437 0.00000 0.00330 0.00242 0.00573 -1.09864
D8 1.42684 0.00005 0.00164 0.01070 0.01234 1.43918
D9 2.09185 0.00003 0.00321 0.00243 0.00564 2.09749
D10 -2.06675 0.00010 0.00899 -0.00183 0.00716 -2.05959
D11 1.15592 0.00009 0.00906 -0.00298 0.00609 1.16201
D12 2.23285 0.00001 0.00859 -0.00222 0.00637 2.23922
D13 -0.82767 0.00000 0.00866 -0.00337 0.00530 -0.82237
D14 0.06609 0.00003 0.00964 -0.00209 0.00755 0.07364
D15 -2.99443 0.00002 0.00971 -0.00323 0.00648 -2.98795
D16 1.57717 0.00006 0.00697 -0.01017 -0.00320 1.57397
D17 -0.39621 -0.00004 0.00661 -0.01071 -0.00411 -0.40031
D18 -2.58730 -0.00003 0.00782 -0.01051 -0.00270 -2.59000
D19 -2.97128 0.00009 0.00488 -0.00011 0.00477 -2.96650
D20 0.17820 0.00016 0.00480 -0.00079 0.00400 0.18221
D21 2.15983 0.00006 -0.00176 -0.00416 -0.00593 2.15390
D22 -1.57656 0.00011 -0.00344 0.00382 0.00039 -1.57617
D23 1.50883 0.00008 -0.00334 0.00390 0.00057 1.50939
D24 -3.03247 -0.00008 -0.00503 0.00292 -0.00211 -3.03458
D25 -0.91493 0.00001 -0.00538 0.00330 -0.00208 -0.91700
D26 1.18418 -0.00006 -0.00582 0.00351 -0.00231 1.18187
D27 0.11681 -0.00002 -0.00512 0.00225 -0.00287 0.11394
D28 2.23435 0.00007 -0.00547 0.00264 -0.00283 2.23152
D29 -1.94973 0.00001 -0.00591 0.00285 -0.00306 -1.95280
D30 3.02288 0.00005 -0.00114 -0.00463 -0.00576 3.01712
D31 0.97549 0.00004 -0.00178 -0.00470 -0.00648 0.96901
D32 -1.16112 -0.00008 -0.00172 -0.00464 -0.00635 -1.16747
D33 -2.61541 -0.00004 -0.00206 -0.00846 -0.01051 -2.62592
D34 0.43920 -0.00003 -0.00211 -0.00735 -0.00946 0.42974
RMS Force 0.000109 0.000300 YES
Input orientation:
---------------------------------------------------------------------
---------------------------------------------------------------------
1 7 0 -1.251138 2.408804 -1.572962
2 1 0 -2.088492 2.068096 -1.073873
3 1 0 -1.544741 2.866179 -2.436759
4 1 0 -0.781314 3.098550 -0.985617
5 7 0 1.511616 1.077712 -2.729305
6 1 0 1.462283 0.564301 -3.623112
7 1 0 2.278113 0.670867 -2.189061
8 1 0 1.741518 2.053243 -2.912463
9 8 0 0.538949 -1.235567 -1.733282
10 6 0 0.406475 -2.162428 -2.663891
11 8 0 0.783193 -3.317330 -2.495800
12 1 0 -0.362419 -2.667604 -4.596861
13 1 0 -1.201285 -1.263488 -3.814515
14 6 0 -0.234636 -1.758393 -3.997052
15 8 0 0.668496 -0.847431 -4.683378
16 1 0 0.306349 -0.691644 -5.566546
17 78 0 -0.285967 0.599263 -1.778814
18 1 0 -1.880354 -0.731217 -0.441582
19 8 0 -2.020822 0.068443 -0.970077
---------------------------------------------------------------------
1 2 3 4 5
1 N 0.000000
2 H 1.032634 0.000000
3 H 1.020559 1.670347 0.000000
4 H 1.020518 1.666835 1.656089 0.000000
5 N 3.277461 4.084372 3.553240 3.518773 0.000000
6 H 3.868845 4.622556 3.968409 4.290982 1.031947
7 H 3.981911 4.718382 4.415309 4.086810 1.022205
8 H 3.297981 4.248484 3.418575 3.342168 1.018854
9 O 4.063441 4.272289 4.654133 4.592021 2.699889
10 C 4.983369 5.162397 5.398677 5.648480 3.424050
11 O 6.146442 6.266679 6.607461 6.774352 4.461112
12 H 5.975258 6.149604 6.056953 6.816530 4.585538
13 H 4.302648 4.404283 4.366958 5.215977 3.744159
14 C 4.926969 5.159823 5.053469 5.740861 3.563715
15 O 4.895177 5.397204 4.872023 5.598763 2.869744
16 H 5.290299 5.790987 5.087258 6.044294 3.554324
17 Pt 2.061157 2.429714 2.675128 2.668514 2.088936
18 H 3.396420 2.877371 4.127302 4.021315 4.473406
19 O 2.536371 2.003489 3.194548 3.273862 4.073282
6 7 8 9 10
6 H 0.000000
7 H 1.653311 0.000000
8 H 1.673303 1.649911 0.000000
9 O 2.768307 2.620480 3.694985 0.000000
10 C 3.077317 3.428710 4.428996 1.320097 0.000000
11 O 4.098664 4.270198 5.471293 2.230432 1.226365
12 H 3.837047 4.890327 5.436005 3.326151 2.140741
13 H 3.236053 4.300005 4.524875 2.713065 2.171846
14 C 2.900736 3.934977 4.428328 2.448762 1.533487
15 O 1.935781 3.334324 3.563906 2.978338 2.424087
16 H 2.586603 4.141461 4.079004 3.878642 3.255554
17 Pt 2.541463 2.597679 2.740423 2.012252 2.981572
18 H 4.793091 4.723597 5.193884 2.788527 3.495226
19 O 4.406414 4.508844 4.676270 2.972431 3.706421
11 12 13 14 15
11 O 0.000000
12 H 2.479723 0.000000
13 H 3.145700 1.813092 0.000000
14 C 2.391656 1.096706 1.101209 0.000000
15 O 3.301371 2.093633 2.103356 1.454834 0.000000
16 H 4.068302 2.300425 2.381087 1.973304 0.967163
17 Pt 4.122726 4.315050 2.907185 3.237554 3.382368
18 H 4.242909 4.829085 3.481540 4.050289 4.950048
19 O 4.653363 4.836301 3.245998 3.961106 4.675453
16 17 18 19
16 H 0.000000
17 Pt 4.045268 0.000000
18 H 5.572117 2.469906 0.000000
19 O 5.207780 1.986340 0.968759 0.000000
Deg. of freedom 51
---------------------------------------------------------------------
---------------------------------------------------------------------
1 7 0 -2.566493 -0.297402 0.576479
2 1 0 -2.769166 0.662122 0.899853
3 1 0 -2.659077 -0.938283 1.365301
4 1 0 -3.255772 -0.553982 -0.130994
5 7 0 -0.059380 -1.812153 -0.893778
6 1 0 0.752096 -2.075905 -0.313384
7 1 0 0.285022 -1.662438 -1.844503
8 1 0 -0.721921 -2.585746 -0.919420
9 8 0 1.126179 0.613187 -0.854098
10 6 0 2.273846 0.596501 -0.201996
11 8 0 3.286195 1.128381 -0.644968
12 1 0 3.311387 0.056371 1.590918
13 1 0 1.521035 0.246503 1.804915
14 6 0 2.324003 -0.125880 1.149756
15 8 0 2.153191 -1.551466 0.915088
16 1 0 2.300006 -2.003063 1.757651
17 78 0 -0.652597 0.032655 -0.113761
18 1 0 -0.639458 2.478161 0.232309
19 8 0 -1.119016 1.781435 0.704634
---------------------------------------------------------------------
B after Tr= 0.000000 0.000000 0.000000
Rot= 1.000000 -0.000586 -0.000158 0.000013 Ang= -0.07 deg.
NFock= 9 Conv=0.65D-08 -V/T= 2.1547
NMatT=0.
-------------------------------------------------------------------
Number Number X Y Z
-------------------------------------------------------------------
1 7 -0.000076036 0.000030058 0.000118153
2 1 -0.000012701 -0.000006499 -0.000012397
3 1 0.000054970 -0.000052166 -0.000048637
4 1 -0.000003950 0.000025606 -0.000044988
5 7 0.000007448 0.000156393 0.000103472
6 1 0.000012330 -0.000031473 -0.000113959
7 1 -0.000017176 -0.000075716 0.000080079
8 1 0.000039199 -0.000062650 -0.000021176
9 8 -0.000066091 -0.000147145 -0.000128712
10 6 -0.000043966 -0.000021772 0.000050192
11 8 0.000003502 0.000067385 0.000012645
12 1 -0.000012124 0.000073176 0.000032349
13 1 -0.000006648 0.000001228 -0.000006382
14 6 -0.000051117 -0.000035886 -0.000089238
15 8 -0.000012239 -0.000037634 0.000024704
16 1 0.000047371 0.000013495 0.000014883
17 78 0.000091513 0.000050918 0.000013029
18 1 -0.000081594 0.000041583 -0.000022061
19 8 0.000127311 0.000011099 0.000038044
-------------------------------------------------------------------
Berny optimization.
33
DE= -4.16D-06 DEPred=-3.57D-06 R= 1.16D+00
ITU= 1 1 1 1 0 0 1 1 1 1 1 1 1 0 -1 1 1 1 1 0
ITU= -1 1 0 -1 0 -1 -1 1 1 0 1 0 0
Eigenvalues --- 0.00071 0.00108 0.00235 0.00314 0.00324
Eigenvalues --- 0.00482 0.01175 0.02941 0.04072 0.04386
Eigenvalues --- 0.04605 0.05303 0.06045 0.06696 0.07162
Eigenvalues --- 0.07611 0.09455 0.10321 0.11411 0.12267
Eigenvalues --- 0.13183 0.13388 0.14264 0.14965 0.15901
Eigenvalues --- 0.15987 0.16137 0.16152 0.16738 0.18280
Eigenvalues --- 0.20259 0.20706 0.21734 0.23148 0.26036
Eigenvalues --- 0.26948 0.32880 0.35343 0.35548 0.37762
Eigenvalues --- 0.42724 0.42970 0.43711 0.44192 0.44284
Eigenvalues --- 0.44376 0.45897 0.51620 0.55603 0.66353
DidBck=F Rises=F RFO-DIIS coefs: 1.18682 -0.04736 -0.14606 -0.05436
0.06096
R1 1.95140 0.00002 0.00002 0.00003 0.00005 1.95145
R2 1.92858 0.00000 0.00005 0.00000 0.00005 1.92862
R3 1.92850 -0.00002 -0.00002 -0.00001 -0.00002 1.92848
R4 3.89502 0.00002 -0.00005 0.00013 0.00008 3.89510
R5 1.95010 0.00012 0.00000 -0.00003 -0.00003 1.95007
R6 1.93169 0.00004 0.00007 0.00004 0.00011 1.93180
R7 1.92535 -0.00003 0.00001 -0.00007 -0.00006 1.92530
R8 3.94752 0.00001 -0.00030 0.00017 -0.00014 3.94738
R9 2.49462 -0.00008 -0.00002 -0.00007 -0.00008 2.49454
R10 3.80261 0.00006 -0.00008 0.00027 0.00019 3.80279
R11 2.31749 -0.00006 0.00004 -0.00003 0.00002 2.31751
R12 2.89787 0.00001 -0.00002 0.00015 0.00012 2.89799
R13 2.07247 -0.00008 -0.00009 0.00001 -0.00007 2.07240
R14 2.08098 0.00000 0.00002 0.00003 0.00005 2.08103
R15 2.74924 -0.00002 -0.00007 -0.00001 -0.00009 2.74915
R16 1.82767 -0.00003 -0.00005 0.00000 -0.00005 1.82763
R17 3.75364 -0.00006 -0.00015 -0.00008 -0.00023 3.75340
R18 1.83069 -0.00004 0.00003 -0.00001 0.00002 1.83071
A1 1.90039 0.00003 -0.00020 -0.00020 -0.00041 1.89998
A2 1.89457 0.00001 -0.00009 0.00050 0.00041 1.89498
A3 1.70956 0.00000 0.00031 -0.00012 0.00019 1.70975
A4 1.89302 0.00002 -0.00010 -0.00003 -0.00013 1.89289
A5 2.03045 -0.00014 -0.00073 -0.00148 -0.00221 2.02824
A6 2.02114 0.00009 0.00081 0.00139 0.00219 2.02333
A7 1.87087 0.00002 0.00019 -0.00052 -0.00033 1.87054
A8 1.90863 -0.00006 -0.00024 0.00008 -0.00016 1.90848
A9 1.81215 0.00003 0.00144 0.00055 0.00199 1.81414
A10 1.88272 0.00003 -0.00013 0.00029 0.00016 1.88288
A11 1.88980 -0.00012 -0.00007 -0.00125 -0.00132 1.88848
A12 2.08895 0.00008 -0.00104 0.00071 -0.00033 2.08862
A13 2.19336 0.00007 0.00022 0.00000 0.00022 2.19358
A14 2.13383 -0.00006 -0.00012 -0.00005 -0.00017 2.13366
A15 2.05989 0.00001 -0.00004 -0.00005 -0.00009 2.05981
A16 2.08944 0.00004 0.00016 0.00009 0.00025 2.08970
A17 1.88153 0.00003 0.00016 0.00000 0.00016 1.88168
A18 1.91909 0.00003 -0.00005 0.00008 0.00002 1.91911
A19 1.89186 -0.00013 -0.00025 -0.00006 -0.00031 1.89155
A20 1.94010 -0.00001 0.00009 -0.00017 -0.00008 1.94002
A21 1.91074 0.00003 -0.00005 0.00017 0.00012 1.91086
A22 1.91954 0.00005 0.00010 -0.00001 0.00009 1.91962
A23 1.87465 0.00006 -0.00008 0.00020 0.00012 1.87477
A24 1.82071 0.00002 -0.00049 0.00027 -0.00020 1.82051
A25 3.00163 -0.00002 -0.00006 0.00042 0.00036 3.00200
A26 1.35407 -0.00005 -0.00004 -0.00018 -0.00023 1.35384
A27 1.43677 0.00000 0.00079 -0.00014 0.00067 1.43743
A28 1.67615 0.00003 -0.00035 -0.00006 -0.00042 1.67573
A29 1.89237 0.00011 0.00000 0.00045 0.00044 1.89282
A30 3.17478 -0.00004 -0.00052 0.00009 -0.00043 3.17435
A31 3.08705 0.00005 0.00074 0.00065 0.00139 3.08845
D1 -3.10766 0.00000 0.00325 0.00094 0.00420 -3.10346
D2 -0.56984 0.00000 0.00698 0.00724 0.01422 -0.55563
D3 0.08847 -0.00005 0.00251 0.00030 0.00280 0.09127
D4 1.15604 0.00002 0.00359 0.00184 0.00543 1.16147
D5 -2.58933 0.00002 0.00732 0.00814 0.01545 -2.57388
D6 -1.93101 -0.00003 0.00284 0.00119 0.00404 -1.92698
D7 -1.09864 0.00004 0.00364 0.00198 0.00563 -1.09301
D8 1.43918 0.00004 0.00737 0.00828 0.01565 1.45483
D9 2.09749 -0.00001 0.00290 0.00134 0.00424 2.10173
D10 -2.05959 -0.00001 0.00340 0.00157 0.00498 -2.05461
D11 1.16201 0.00001 0.00301 0.00060 0.00360 1.16561
D12 2.23922 0.00000 0.00255 0.00241 0.00497 2.24419
D13 -0.82237 0.00002 0.00216 0.00144 0.00359 -0.81878
D14 0.07364 0.00000 0.00361 0.00259 0.00621 0.07985
D15 -2.98795 0.00001 0.00322 0.00162 0.00483 -2.98312
D16 1.57397 0.00000 0.00065 0.00131 0.00196 1.57593
D17 -0.40031 0.00000 -0.00032 0.00212 0.00179 -0.39852
D18 -2.59000 0.00002 0.00115 0.00257 0.00371 -2.58628
D19 -2.96650 -0.00001 0.00043 -0.00092 -0.00049 -2.96699
D20 0.18221 0.00003 0.00038 -0.00040 -0.00002 0.18218
D21 2.15390 -0.00001 -0.00397 -0.00536 -0.00932 2.14458
D22 -1.57617 -0.00002 -0.00036 0.00076 0.00040 -1.57577
D23 1.50939 0.00004 0.00042 0.00142 0.00184 1.51123
D24 -3.03458 -0.00003 -0.00048 0.00087 0.00040 -3.03418
D25 -0.91700 -0.00001 -0.00030 0.00071 0.00041 -0.91660
D26 1.18187 -0.00001 -0.00036 0.00070 0.00034 1.18221
D27 0.11394 0.00001 -0.00052 0.00137 0.00085 0.11479
D28 2.23152 0.00003 -0.00034 0.00121 0.00086 2.23238
D29 -1.95280 0.00003 -0.00041 0.00120 0.00079 -1.95200
D30 3.01712 -0.00001 -0.00154 -0.00242 -0.00396 3.01316
D31 0.96901 0.00001 -0.00156 -0.00248 -0.00404 0.96497
D32 -1.16747 -0.00002 -0.00170 -0.00236 -0.00407 -1.17154
D33 -2.62592 -0.00001 -0.00308 -0.00042 -0.00350 -2.62942
D34 0.42974 -0.00002 -0.00263 0.00062 -0.00200 0.42774
Maximum Force 0.000142 0.000450 YES
RMS Force 0.000045 0.000300 YES
Input orientation:
---------------------------------------------------------------------
---------------------------------------------------------------------
1 7 0 -1.251594 2.408482 -1.573561
2 1 0 -2.086975 2.068583 -1.070570
3 1 0 -1.548801 2.861129 -2.438645
4 1 0 -0.781266 3.102030 -0.991138
5 7 0 1.511640 1.078072 -2.728743
6 1 0 1.462330 0.568830 -3.624914
7 1 0 2.277168 0.667390 -2.189921
8 1 0 1.743209 2.054015 -2.907389
9 8 0 0.538081 -1.236328 -1.733369
10 6 0 0.405427 -2.162765 -2.664312
11 8 0 0.781987 -3.317767 -2.496484
12 1 0 -0.363628 -2.666605 -4.597726
13 1 0 -1.201341 -1.262037 -3.815101
14 6 0 -0.235080 -1.757791 -3.997552
15 8 0 0.669235 -0.847465 -4.683063
16 1 0 0.309645 -0.693728 -5.567607
17 78 0 -0.285684 0.599147 -1.778159
18 1 0 -1.879147 -0.731772 -0.439857
19 8 0 -2.019378 0.068938 -0.966840
---------------------------------------------------------------------
1 2 3 4 5
1 N 0.000000
2 H 1.032663 0.000000
3 H 1.020584 1.670147 0.000000
4 H 1.020507 1.667093 1.656025 0.000000
5 N 3.277179 4.084199 3.553836 3.517541 0.000000
6 H 3.867525 4.622932 3.965952 4.288076 1.031931
7 H 3.982896 4.718266 4.417283 4.088835 1.022263
8 H 3.297513 4.247873 3.421766 3.338162 1.018825
9 O 4.063633 4.272313 4.652058 4.594881 2.700932
10 C 4.983148 5.162983 5.395317 5.650294 3.425038
11 O 6.146313 6.267132 6.604141 6.776697 4.462033
12 H 5.974159 6.150835 6.051621 6.816088 4.586102
13 H 4.301132 4.405659 4.360718 5.215009 3.743868
14 C 4.926141 5.161190 5.048809 5.740619 3.564130
15 O 4.894873 5.399087 4.869370 5.597569 2.869966
16 H 5.292785 5.796334 5.087360 6.044993 3.555730
17 Pt 2.061198 2.429933 2.673625 2.670099 2.088864
18 H 3.397102 2.878017 4.124708 4.025828 4.473474
19 O 2.535955 2.003474 3.191235 3.276150 4.073173
6 7 8 9 10
6 H 0.000000
7 H 1.653142 0.000000
8 H 1.673173 1.650031 0.000000
9 O 2.773224 2.618588 3.695539 0.000000
10 C 3.082436 3.426111 4.430573 1.320053 0.000000
11 O 4.103883 4.267437 5.472552 2.230297 1.226374
12 H 3.840381 4.887417 5.438773 3.326156 2.140885
13 H 3.237806 4.296966 4.526645 2.712906 2.171942
14 C 2.904001 3.931974 4.430795 2.448720 1.533552
15 O 1.937671 3.331064 3.567215 2.978106 2.423833
16 H 2.587816 4.139148 4.084355 3.879173 3.255207
17 Pt 2.543025 2.596616 2.740111 2.012352 2.981788
18 H 4.796000 4.721793 5.193340 2.787605 3.495028
19 O 4.408802 4.507148 4.675823 2.971848 3.706965
11 12 13 14 15
11 O 0.000000
12 H 2.480255 0.000000
13 H 3.146167 1.813030 0.000000
14 C 2.391894 1.096667 1.101236 0.000000
15 O 3.300944 2.093648 2.103398 1.454787 0.000000
16 H 4.067000 2.299176 2.382715 1.973329 0.967140
17 Pt 4.122878 4.315226 2.907158 3.237811 3.382754
18 H 4.242490 4.829933 3.483227 4.051279 4.951003
19 O 4.653733 4.838185 3.248579 3.963063 4.677472
16 17 18 19
16 H 0.000000
17 Pt 4.047945 0.000000
18 H 5.575489 2.470126 0.000000
19 O 5.212779 1.986216 0.968769 0.000000
Deg. of freedom 51
---------------------------------------------------------------------
---------------------------------------------------------------------
1 7 0 -2.565780 -0.298274 0.578215
2 1 0 -2.770257 0.662033 0.898202
3 1 0 -2.654644 -0.935867 1.370156
4 1 0 -3.256089 -0.560061 -0.126324
5 7 0 -0.059881 -1.811827 -0.894716
6 1 0 0.749382 -2.079574 -0.313091
7 1 0 0.287735 -1.659860 -1.843974
8 1 0 -0.724153 -2.583740 -0.924664
9 8 0 1.126326 0.614324 -0.853089
10 6 0 2.273941 0.597096 -0.200998
11 8 0 3.286230 1.129309 -0.643731
12 1 0 3.311153 0.055235 1.591757
13 1 0 1.520709 0.244332 1.805375
14 6 0 2.324064 -0.126877 1.149977
15 8 0 2.153904 -1.552138 0.913162
16 1 0 2.304188 -2.005307 1.754239
17 78 0 -0.652642 0.032675 -0.113821
18 1 0 -0.639519 2.478421 0.232119
19 8 0 -1.120313 1.781650 0.703140
---------------------------------------------------------------------
B after Tr= 0.000000 0.000000 0.000000
Rot= 1.000000 -0.000250 -0.000033 -0.000063 Ang= -0.03 deg.
NFock= 9 Conv=0.39D-08 -V/T= 2.1547
NMatT=0.
-------------------------------------------------------------------
Number Number X Y Z
-------------------------------------------------------------------
1 7 -0.000087392 0.000044383 0.000083848
2 1 0.000020986 -0.000006174 -0.000027078
3 1 0.000048248 -0.000035413 -0.000023439
4 1 0.000011328 0.000000492 -0.000024417
5 7 0.000010155 0.000109239 0.000040407
6 1 -0.000028914 -0.000087710 -0.000025837
7 1 -0.000019640 -0.000047992 0.000044378
8 1 0.000069154 -0.000034473 -0.000005034
9 8 -0.000030813 -0.000059966 -0.000051487
10 6 -0.000009655 -0.000014871 0.000019898
11 8 -0.000031872 0.000063902 -0.000020501
12 1 -0.000003569 0.000047652 0.000022966
13 1 0.000006433 0.000003099 -0.000018642
14 6 -0.000048484 -0.000019925 -0.000022740
15 8 0.000005135 -0.000006148 0.000004753
16 1 0.000023714 0.000000386 -0.000003477
17 78 0.000055286 -0.000008736 0.000023559
18 1 -0.000055580 0.000057615 -0.000043919
19 8 0.000065482 -0.000005360 0.000026763
-------------------------------------------------------------------
Berny optimization.
33 34
DE= -1.76D-06 DEPred=-1.17D-06 R= 1.51D+00
ITU= 1 1 1 1 1 0 0 1 1 1 1 1 1 1 0 -1 1 1 1 1
ITU= 0 -1 1 0 -1 0 -1 -1 1 1 0 1 0 0
Eigenvalues --- 0.00068 0.00088 0.00223 0.00311 0.00331
Eigenvalues --- 0.00475 0.01157 0.03013 0.04147 0.04378
Eigenvalues --- 0.04670 0.05335 0.05839 0.06660 0.07185
Eigenvalues --- 0.07590 0.09576 0.10156 0.11364 0.12112
Eigenvalues --- 0.13050 0.13947 0.14284 0.14800 0.15337
Eigenvalues --- 0.15904 0.16068 0.16248 0.16666 0.18440
Eigenvalues --- 0.20220 0.20665 0.21765 0.23483 0.26666
Eigenvalues --- 0.27633 0.32198 0.35348 0.35662 0.37697
Eigenvalues --- 0.42795 0.43182 0.43608 0.44201 0.44297
Eigenvalues --- 0.44483 0.44962 0.51482 0.55649 0.66802
DidBck=F Rises=F RFO-DIIS coefs: 1.40806 -0.44530 0.02238 0.05319
-0.03833
R1 1.95145 -0.00001 0.00000 0.00000 0.00000 1.95145
R2 1.92862 -0.00001 0.00002 -0.00001 0.00001 1.92864
R3 1.92848 -0.00002 -0.00001 -0.00004 -0.00005 1.92843
R4 3.89510 0.00001 0.00005 -0.00007 -0.00001 3.89508
R5 1.95007 0.00007 -0.00001 0.00023 0.00022 1.95028
R6 1.93180 0.00001 0.00002 0.00003 0.00005 1.93185
R7 1.92530 0.00000 -0.00002 -0.00002 -0.00004 1.92526
R8 3.94738 -0.00001 -0.00004 0.00004 0.00000 3.94738
R9 2.49454 -0.00005 -0.00007 0.00005 -0.00002 2.49452
R10 3.80279 -0.00001 0.00011 -0.00003 0.00008 3.80288
R11 2.31751 -0.00007 0.00002 -0.00005 -0.00004 2.31747
R12 2.89799 0.00000 0.00012 -0.00008 0.00004 2.89803
R13 2.07240 -0.00005 -0.00002 -0.00010 -0.00012 2.07228
R14 2.08103 -0.00002 0.00004 -0.00006 -0.00002 2.08101
R15 2.74915 0.00001 0.00000 -0.00001 -0.00001 2.74914
R16 1.82763 0.00000 -0.00001 -0.00002 -0.00003 1.82759
R17 3.75340 -0.00004 -0.00008 -0.00023 -0.00031 3.75309
R18 1.83071 -0.00006 0.00001 -0.00010 -0.00009 1.83062
A1 1.89998 0.00003 -0.00021 0.00010 -0.00011 1.89987
A2 1.89498 0.00002 0.00016 0.00025 0.00042 1.89540
A3 1.70975 -0.00002 0.00009 -0.00008 0.00001 1.70977
A4 1.89289 0.00002 -0.00004 0.00007 0.00003 1.89292
A5 2.02824 -0.00008 -0.00080 -0.00095 -0.00175 2.02649
A6 2.02333 0.00004 0.00081 0.00065 0.00146 2.02479
A7 1.87054 0.00003 -0.00015 0.00007 -0.00008 1.87046
A8 1.90848 0.00001 -0.00003 0.00005 0.00002 1.90850
A9 1.81414 -0.00008 0.00056 -0.00035 0.00022 1.81435
A10 1.88288 0.00000 0.00005 0.00004 0.00009 1.88297
A11 1.88848 -0.00008 -0.00036 -0.00050 -0.00086 1.88762
A12 2.08862 0.00012 -0.00008 0.00063 0.00055 2.08917
A13 2.19358 -0.00005 0.00007 0.00003 0.00010 2.19368
A14 2.13366 -0.00001 -0.00008 0.00001 -0.00007 2.13359
A15 2.05981 0.00002 -0.00002 0.00005 0.00003 2.05984
A16 2.08970 -0.00001 0.00010 -0.00007 0.00003 2.08973
A17 1.88168 0.00000 0.00002 0.00012 0.00014 1.88182
A18 1.91911 0.00002 -0.00001 0.00034 0.00033 1.91944
A19 1.89155 -0.00003 0.00001 -0.00052 -0.00051 1.89104
A20 1.94002 0.00000 -0.00003 0.00007 0.00004 1.94006
A21 1.91086 0.00000 0.00004 -0.00015 -0.00011 1.91075
A22 1.91962 0.00001 -0.00002 0.00012 0.00010 1.91972
A23 1.87477 0.00002 0.00008 0.00011 0.00018 1.87495
A24 1.82051 0.00009 -0.00008 0.00028 0.00020 1.82071
A25 3.00200 0.00002 0.00004 0.00017 0.00021 3.00220
A26 1.35384 -0.00007 -0.00012 -0.00026 -0.00038 1.35346
A27 1.43743 -0.00010 0.00030 -0.00004 0.00025 1.43768
A28 1.67573 0.00008 -0.00017 0.00000 -0.00017 1.67556
A29 1.89282 0.00005 0.00015 0.00040 0.00055 1.89337
A30 3.17435 0.00003 -0.00020 0.00002 -0.00018 3.17417
A31 3.08845 0.00001 0.00060 -0.00010 0.00050 3.08895
D1 -3.10346 -0.00002 0.00157 0.00002 0.00159 -3.10187
D2 -0.55563 0.00000 0.00479 0.00503 0.00982 -0.54580
D3 0.09127 -0.00002 0.00097 0.00012 0.00109 0.09236
D4 1.16147 0.00000 0.00208 0.00032 0.00240 1.16387
D5 -2.57388 0.00001 0.00530 0.00533 0.01063 -2.56325
D6 -1.92698 -0.00001 0.00148 0.00042 0.00189 -1.92508
D7 -1.09301 0.00001 0.00213 0.00052 0.00265 -1.09036
D8 1.45483 0.00002 0.00535 0.00553 0.01088 1.46571
D9 2.10173 0.00000 0.00153 0.00062 0.00215 2.10388
D10 -2.05461 -0.00002 0.00120 -0.00063 0.00057 -2.05404
D11 1.16561 -0.00003 0.00080 -0.00131 -0.00051 1.16509
D12 2.24419 0.00002 0.00125 -0.00034 0.00092 2.24511
D13 -0.81878 0.00001 0.00085 -0.00102 -0.00017 -0.81894
D14 0.07985 0.00000 0.00157 -0.00044 0.00114 0.08098
D15 -2.98312 0.00000 0.00117 -0.00112 0.00006 -2.98306
D16 1.57593 -0.00003 0.00022 -0.00482 -0.00460 1.57133
D17 -0.39852 0.00001 0.00020 -0.00454 -0.00434 -0.40286
D18 -2.58628 0.00000 0.00080 -0.00469 -0.00389 -2.59017
D19 -2.96699 0.00000 -0.00005 -0.00163 -0.00168 -2.96867
D20 0.18218 0.00002 0.00019 -0.00164 -0.00144 0.18074
D21 2.14458 0.00001 -0.00269 -0.00277 -0.00545 2.13912
D22 -1.57577 0.00003 0.00044 0.00213 0.00257 -1.57320
D23 1.51123 0.00003 0.00106 0.00205 0.00311 1.51435
D24 -3.03418 -0.00001 0.00014 0.00304 0.00319 -3.03100
D25 -0.91660 -0.00001 0.00011 0.00341 0.00352 -0.91308
D26 1.18221 0.00000 0.00008 0.00344 0.00352 1.18573
D27 0.11479 0.00001 0.00039 0.00303 0.00342 0.11821
D28 2.23238 0.00001 0.00035 0.00340 0.00375 2.23613
D29 -1.95200 0.00002 0.00033 0.00343 0.00375 -1.94825
D30 3.01316 -0.00002 -0.00178 -0.00184 -0.00362 3.00954
D31 0.96497 0.00000 -0.00183 -0.00160 -0.00343 0.96154
D32 -1.17154 0.00000 -0.00180 -0.00167 -0.00347 -1.17501
D33 -2.62942 0.00000 -0.00120 -0.00414 -0.00533 -2.63476
D34 0.42774 0.00001 -0.00074 -0.00348 -0.00423 0.42351
RMS Force 0.000036 0.000300 YES
Input orientation:
---------------------------------------------------------------------
---------------------------------------------------------------------
1 7 0 -1.252128 2.408434 -1.573039
2 1 0 -2.086316 2.068963 -1.067783
3 1 0 -1.551309 2.857920 -2.439098
4 1 0 -0.781541 3.104353 -0.993710
5 7 0 1.510773 1.077464 -2.729080
6 1 0 1.460861 0.567908 -3.625171
7 1 0 2.276081 0.666243 -2.190308
8 1 0 1.743072 2.053150 -2.908075
9 8 0 0.536807 -1.236818 -1.732711
10 6 0 0.405087 -2.162318 -2.664705
11 8 0 0.782380 -3.317214 -2.497942
12 1 0 -0.365806 -2.664832 -4.597816
13 1 0 -1.199906 -1.257943 -3.815587
14 6 0 -0.234954 -1.756273 -3.997869
15 8 0 0.671873 -0.848607 -4.683576
16 1 0 0.314573 -0.696551 -5.569318
17 78 0 -0.285874 0.599206 -1.776881
18 1 0 -1.879295 -0.732770 -0.439166
19 8 0 -2.018552 0.070043 -0.963115
---------------------------------------------------------------------
1 2 3 4 5
1 N 0.000000
2 H 1.032664 0.000000
3 H 1.020590 1.670087 0.000000
4 H 1.020479 1.667320 1.656024 0.000000
5 N 3.277427 4.084363 3.553936 3.517739 0.000000
6 H 3.867699 4.623404 3.965362 4.287950 1.032046
7 H 3.983028 4.717859 4.417495 4.089656 1.022289
8 H 3.298449 4.248663 3.423528 3.338187 1.018806
9 O 4.063698 4.272130 4.650386 4.596731 2.701344
10 C 4.982958 5.163428 5.392697 5.651384 3.423869
11 O 6.146358 6.267829 6.601655 6.778281 4.460625
12 H 5.972677 6.150618 6.047005 6.815124 4.584595
13 H 4.298147 4.405049 4.354140 5.212259 3.739305
14 C 4.925366 5.161916 5.045130 5.740158 3.561945
15 O 4.897503 5.403127 4.870171 5.599412 2.869418
16 H 5.297710 5.803116 5.090585 6.048514 3.555978
17 Pt 2.061190 2.429938 2.672386 2.671106 2.088864
18 H 3.397965 2.878840 4.123148 4.029404 4.473613
19 O 2.535249 2.002805 3.188903 3.276915 4.073041
6 7 8 9 10
6 H 0.000000
7 H 1.653205 0.000000
8 H 1.673265 1.650091 0.000000
9 O 2.773502 2.618417 3.696004 0.000000
10 C 3.080794 3.424388 4.429402 1.320043 0.000000
11 O 4.101848 4.265409 5.471010 2.230232 1.226354
12 H 3.838406 4.885870 5.437090 3.326073 2.140961
13 H 3.232595 4.292611 4.521950 2.712008 2.172193
14 C 2.901122 3.929524 4.428537 2.448752 1.533574
15 O 1.936295 3.329361 3.566520 2.979354 2.423397
16 H 2.586995 4.137927 4.084566 3.880829 3.254757
17 Pt 2.543274 2.595964 2.740470 2.012396 2.981891
18 H 4.795731 4.721322 5.194074 2.786552 3.495001
19 O 4.409165 4.506144 4.676045 2.971536 3.708487
11 12 13 14 15
11 O 0.000000
12 H 2.480606 0.000000
13 H 3.147419 1.812993 0.000000
14 C 2.391921 1.096603 1.101223 0.000000
15 O 3.298974 2.093516 2.103453 1.454780 0.000000
16 H 4.064490 2.298013 2.384194 1.973435 0.967121
17 Pt 4.123038 4.314859 2.905302 3.237848 3.385605
18 H 4.242927 4.828859 3.483905 4.051639 4.953472
19 O 4.655580 4.839645 3.251203 3.965651 4.682322
16 17 18 19
16 H 0.000000
17 Pt 4.052420 0.000000
18 H 5.579680 2.470350 0.000000
19 O 5.219986 1.986052 0.968722 0.000000
Deg. of freedom 51
---------------------------------------------------------------------
---------------------------------------------------------------------
1 7 0 -2.565322 -0.301224 0.578915
2 1 0 -2.771697 0.659143 0.897504
3 1 0 -2.650955 -0.937473 1.372299
4 1 0 -3.256014 -0.566455 -0.123918
5 7 0 -0.057414 -1.810937 -0.895091
6 1 0 0.752255 -2.077866 -0.313452
7 1 0 0.290288 -1.657349 -1.844085
8 1 0 -0.720311 -2.583967 -0.926007
9 8 0 1.125690 0.617158 -0.851698
10 6 0 2.273416 0.598784 -0.199852
11 8 0 3.285711 1.131294 -0.642160
12 1 0 3.309653 0.056752 1.593503
13 1 0 1.518442 0.240369 1.805136
14 6 0 2.323720 -0.127193 1.150065
15 8 0 2.158064 -1.552436 0.910011
16 1 0 2.311619 -2.007332 1.749543
17 78 0 -0.652955 0.032536 -0.113879
18 1 0 -0.641072 2.478148 0.234646
19 8 0 -1.123884 1.780714 0.702515
---------------------------------------------------------------------
B after Tr= 0.000000 0.000000 0.000000
Rot= 1.000000 -0.000461 -0.000014 -0.000428 Ang= -0.07 deg.
NFock= 8 Conv=0.99D-08 -V/T= 2.1547
NMatT=0.
-------------------------------------------------------------------
Number Number X Y Z
-------------------------------------------------------------------
1 7 -0.000077938 0.000034298 0.000026766
2 1 0.000032576 0.000016246 -0.000027764
3 1 0.000031720 -0.000010548 0.000002269
4 1 0.000024489 -0.000007709 -0.000003250
5 7 0.000017313 0.000017400 0.000016256
6 1 -0.000007232 -0.000055085 0.000008307
7 1 -0.000008507 -0.000021804 0.000015421
8 1 0.000057463 -0.000016215 0.000009510
9 8 -0.000009951 -0.000022892 -0.000022141
10 6 -0.000014904 -0.000013657 0.000030561
11 8 -0.000031880 0.000028272 -0.000023210
12 1 -0.000006603 0.000007976 0.000011398
13 1 0.000008400 0.000018852 -0.000020074
14 6 -0.000041350 -0.000012357 -0.000005491
15 8 0.000009046 0.000025348 0.000007918
16 1 0.000011962 0.000001795 -0.000015368
17 78 0.000032441 -0.000026090 -0.000003495
18 1 -0.000030696 0.000037876 -0.000025978
19 8 0.000003651 -0.000001708 0.000018363
-------------------------------------------------------------------
Berny optimization.
33 34 35
DE= -2.15D-06 DEPred=-5.58D-07 R= 3.85D+00
ITU= 1 1 1 1 1 1 0 0 1 1 1 1 1 1 1 0 -1 1 1 1
ITU= 1 0 -1 1 0 -1 0 -1 -1 1 1 0 1 0 0
Eigenvalues --- 0.00065 0.00078 0.00222 0.00305 0.00325
Eigenvalues --- 0.00472 0.01155 0.03016 0.04133 0.04368
Eigenvalues --- 0.04705 0.05269 0.05602 0.06470 0.07196
Eigenvalues --- 0.07556 0.09510 0.10318 0.11180 0.11703
Eigenvalues --- 0.12634 0.13750 0.14269 0.14677 0.15198
Eigenvalues --- 0.15916 0.16147 0.16224 0.16662 0.18449
Eigenvalues --- 0.20342 0.20754 0.21774 0.22966 0.26935
Eigenvalues --- 0.27249 0.32141 0.35380 0.35495 0.37770
Eigenvalues --- 0.42815 0.43133 0.43638 0.44155 0.44295
Eigenvalues --- 0.44374 0.45302 0.51529 0.55781 0.67520
DidBck=F Rises=F RFO-DIIS coefs: 1.63491 -0.61865 -0.18696 0.11467
0.05602
R1 1.95145 -0.00003 -0.00003 -0.00004 -0.00007 1.95138
R2 1.92864 -0.00002 -0.00002 -0.00002 -0.00004 1.92860
R3 1.92843 -0.00001 -0.00004 0.00000 -0.00004 1.92839
R4 3.89508 0.00002 0.00010 0.00010 0.00020 3.89529
R5 1.95028 0.00002 0.00015 0.00002 0.00017 1.95045
R6 1.93185 -0.00001 0.00002 -0.00002 0.00000 1.93185
R7 1.92526 0.00001 -0.00002 0.00002 0.00000 1.92526
R8 3.94738 0.00001 0.00023 -0.00001 0.00022 3.94760
R9 2.49452 -0.00004 -0.00010 0.00010 0.00000 2.49452
R10 3.80288 -0.00003 0.00007 0.00001 0.00008 3.80295
R11 2.31747 -0.00004 -0.00008 0.00002 -0.00006 2.31742
R12 2.89803 0.00001 0.00007 0.00002 0.00009 2.89812
R13 2.07228 -0.00001 -0.00002 -0.00001 -0.00003 2.07225
R14 2.08101 -0.00001 -0.00003 -0.00002 -0.00005 2.08096
R15 2.74914 0.00003 -0.00001 0.00007 0.00005 2.74919
R16 1.82759 0.00001 0.00000 0.00001 0.00001 1.82761
R17 3.75309 0.00000 -0.00016 0.00011 -0.00005 3.75305
R18 1.83062 -0.00003 -0.00013 0.00006 -0.00007 1.83055
A1 1.89987 0.00001 0.00013 -0.00007 0.00007 1.89994
A2 1.89540 0.00001 0.00026 0.00002 0.00029 1.89568
A3 1.70977 0.00000 -0.00005 0.00003 -0.00003 1.70974
A4 1.89292 0.00002 0.00006 0.00005 0.00011 1.89303
A5 2.02649 -0.00002 -0.00078 -0.00007 -0.00084 2.02564
A6 2.02479 -0.00001 0.00043 0.00002 0.00045 2.02524
A7 1.87046 0.00001 -0.00011 0.00002 -0.00010 1.87036
A8 1.90850 0.00001 0.00006 0.00007 0.00013 1.90862
A9 1.81435 -0.00005 -0.00023 0.00004 -0.00019 1.81416
A10 1.88297 -0.00002 0.00010 -0.00013 -0.00003 1.88294
A11 1.88762 -0.00002 -0.00063 -0.00009 -0.00072 1.88691
A12 2.08917 0.00007 0.00072 0.00010 0.00082 2.08999
A13 2.19368 -0.00009 -0.00019 -0.00013 -0.00032 2.19336
A14 2.13359 0.00002 -0.00012 0.00017 0.00005 2.13364
A15 2.05984 -0.00001 0.00005 -0.00002 0.00004 2.05987
A16 2.08973 -0.00001 0.00006 -0.00015 -0.00009 2.08964
A17 1.88182 -0.00002 -0.00004 -0.00002 -0.00007 1.88175
A18 1.91944 0.00002 0.00028 0.00006 0.00034 1.91978
A19 1.89104 0.00000 -0.00035 0.00004 -0.00032 1.89072
A20 1.94006 0.00000 0.00005 0.00006 0.00011 1.94017
A21 1.91075 0.00001 -0.00001 0.00004 0.00002 1.91077
A22 1.91972 -0.00002 0.00007 -0.00017 -0.00010 1.91962
A23 1.87495 0.00001 0.00016 -0.00001 0.00015 1.87510
A24 1.82071 0.00007 0.00042 0.00008 0.00049 1.82120
A25 3.00220 0.00002 0.00022 0.00020 0.00042 3.00263
A26 1.35346 -0.00004 -0.00033 -0.00003 -0.00035 1.35311
A27 1.43768 -0.00009 -0.00027 -0.00017 -0.00044 1.43724
A28 1.67556 0.00006 0.00014 0.00008 0.00022 1.67578
A29 1.89337 0.00002 0.00044 -0.00007 0.00037 1.89374
A30 3.17417 0.00003 0.00009 0.00005 0.00014 3.17431
A31 3.08895 0.00001 0.00012 0.00035 0.00047 3.08942
D1 -3.10187 0.00000 -0.00012 0.00090 0.00078 -3.10109
D2 -0.54580 0.00000 0.00429 0.00190 0.00619 -0.53962
D3 0.09236 -0.00001 -0.00023 0.00055 0.00031 0.09268
D4 1.16387 0.00000 0.00006 0.00099 0.00105 1.16492
D5 -2.56325 0.00001 0.00446 0.00199 0.00645 -2.55680
D6 -1.92508 -0.00001 -0.00006 0.00064 0.00058 -1.92450
D7 -1.09036 0.00000 0.00033 0.00095 0.00128 -1.08908
D8 1.46571 0.00001 0.00473 0.00195 0.00669 1.47240
D9 2.10388 0.00000 0.00021 0.00060 0.00081 2.10469
D10 -2.05404 -0.00001 0.00033 0.00008 0.00041 -2.05363
D11 1.16509 -0.00002 -0.00031 -0.00014 -0.00045 1.16465
D12 2.24511 0.00001 0.00083 0.00009 0.00091 2.24602
D13 -0.81894 0.00000 0.00019 -0.00014 0.00005 -0.81889
D14 0.08098 0.00001 0.00069 0.00027 0.00096 0.08195
D15 -2.98306 0.00000 0.00005 0.00004 0.00010 -2.98296
D16 1.57133 -0.00002 -0.00095 -0.00006 -0.00101 1.57032
D17 -0.40286 0.00001 -0.00045 -0.00007 -0.00052 -0.40338
D18 -2.59017 0.00000 -0.00055 0.00024 -0.00030 -2.59047
D19 -2.96867 -0.00001 -0.00149 -0.00003 -0.00151 -2.97018
D20 0.18074 0.00000 -0.00110 -0.00010 -0.00120 0.17954
D21 2.13912 0.00000 -0.00322 -0.00095 -0.00418 2.13494
D22 -1.57320 0.00001 0.00108 0.00001 0.00110 -1.57210
D23 1.51435 0.00002 0.00121 0.00036 0.00157 1.51592
D24 -3.03100 -0.00001 0.00197 -0.00038 0.00159 -3.02941
D25 -0.91308 0.00000 0.00217 -0.00028 0.00189 -0.91119
D26 1.18573 -0.00001 0.00221 -0.00043 0.00177 1.18750
D27 0.11821 0.00001 0.00235 -0.00045 0.00190 0.12011
D28 2.23613 0.00001 0.00255 -0.00035 0.00219 2.23832
D29 -1.94825 0.00000 0.00258 -0.00050 0.00208 -1.94617
D30 3.00954 -0.00001 -0.00078 -0.00109 -0.00187 3.00767
D31 0.96154 0.00000 -0.00052 -0.00110 -0.00162 0.95992
D32 -1.17501 0.00000 -0.00062 -0.00109 -0.00171 -1.17672
D33 -2.63476 0.00000 -0.00126 -0.00026 -0.00152 -2.63628
D34 0.42351 0.00001 -0.00062 0.00001 -0.00061 0.42291
RMS Force 0.000025 0.000300 YES
Input orientation:
---------------------------------------------------------------------
---------------------------------------------------------------------
1 7 0 -1.252918 2.408170 -1.573529
2 1 0 -2.086533 2.068812 -1.067328
3 1 0 -1.552832 2.855834 -2.440252
4 1 0 -0.782377 3.105355 -0.995724
5 7 0 1.510886 1.076475 -2.728854
6 1 0 1.460610 0.566344 -3.624700
7 1 0 2.275626 0.664686 -2.189706
8 1 0 1.744336 2.051801 -2.908307
9 8 0 0.536741 -1.236994 -1.732345
10 6 0 0.405447 -2.161774 -2.665115
11 8 0 0.783832 -3.316464 -2.499619
12 1 0 -0.367003 -2.663439 -4.597801
13 1 0 -1.199557 -1.255782 -3.815224
14 6 0 -0.235179 -1.755046 -3.997843
15 8 0 0.672265 -0.848096 -4.683743
16 1 0 0.315738 -0.696739 -5.569925
17 78 0 -0.285898 0.599099 -1.776217
18 1 0 -1.879211 -0.732446 -0.437525
19 8 0 -2.018146 0.070562 -0.961190
---------------------------------------------------------------------
1 2 3 4 5
1 N 0.000000
2 H 1.032627 0.000000
3 H 1.020569 1.670078 0.000000
4 H 1.020458 1.667445 1.656057 0.000000
5 N 3.278231 4.084951 3.554684 3.518402 0.000000
6 H 3.868186 4.623828 3.965541 4.288249 1.032134
7 H 3.983721 4.718023 4.418257 4.090702 1.022291
8 H 3.300327 4.250300 3.425910 3.339495 1.018805
9 O 4.063905 4.272256 4.649590 4.597682 2.700763
10 C 4.982581 5.163404 5.390900 5.651587 3.422325
11 O 6.146334 6.268305 6.600059 6.778972 4.458594
12 H 5.970953 6.149408 6.043474 6.813698 4.583272
13 H 4.295648 4.403474 4.349797 5.209908 3.737127
14 C 4.923968 5.161136 5.042075 5.738959 3.560419
15 O 4.897247 5.403497 4.868614 5.598861 2.868597
16 H 5.298332 5.804529 5.089910 6.048561 3.555889
17 Pt 2.061297 2.429993 2.671875 2.671512 2.088980
18 H 3.397972 2.878659 4.122280 4.030303 4.473828
19 O 2.534747 2.002235 3.187770 3.276932 4.073151
6 7 8 9 10
6 H 0.000000
7 H 1.653217 0.000000
8 H 1.673411 1.650074 0.000000
9 O 2.772465 2.617113 3.695584 0.000000
10 C 3.078440 3.422346 4.427864 1.320043 0.000000
11 O 4.098784 4.262751 5.468808 2.230238 1.226325
12 H 3.836481 4.884549 5.435589 3.326009 2.140940
13 H 3.230005 4.290385 4.519857 2.711728 2.172466
14 C 2.898929 3.927926 4.426924 2.448820 1.533621
15 O 1.934865 3.328588 3.565237 2.979993 2.423180
16 H 2.586505 4.137694 4.084063 3.881718 3.254581
17 Pt 2.543276 2.595512 2.741135 2.012436 2.981697
18 H 4.795763 4.720677 5.194890 2.787105 3.496397
19 O 4.409288 4.505409 4.676841 2.971840 3.709512
11 12 13 14 15
11 O 0.000000
12 H 2.480570 0.000000
13 H 3.148183 1.813028 0.000000
14 C 2.391878 1.096587 1.101199 0.000000
15 O 3.297830 2.093545 2.103390 1.454809 0.000000
16 H 4.063108 2.297622 2.384874 1.973566 0.967129
17 Pt 4.123017 4.314171 2.903947 3.237313 3.386172
18 H 4.245136 4.829431 3.484919 4.052705 4.955176
19 O 4.657229 4.840038 3.251890 3.966495 4.683977
16 17 18 19
16 H 0.000000
17 Pt 4.053811 0.000000
18 H 5.582168 2.470578 0.000000
19 O 5.222662 1.986027 0.968684 0.000000
Deg. of freedom 51
---------------------------------------------------------------------
---------------------------------------------------------------------
1 7 0 -2.564804 -0.303228 0.579765
2 1 0 -2.772214 0.657069 0.897773
3 1 0 -2.648458 -0.938955 1.373751
4 1 0 -3.255653 -0.570244 -0.122207
5 7 0 -0.055148 -1.810085 -0.895974
6 1 0 0.754922 -2.076057 -0.314299
7 1 0 0.292639 -1.654932 -1.844683
8 1 0 -0.716626 -2.584288 -0.927936
9 8 0 1.125435 0.618565 -0.851231
10 6 0 2.273005 0.599565 -0.199129
11 8 0 3.285697 1.131493 -0.641150
12 1 0 3.308102 0.058043 1.595015
13 1 0 1.516442 0.239256 1.805216
14 6 0 2.322775 -0.126811 1.150646
15 8 0 2.159026 -1.552120 0.909501
16 1 0 2.313869 -2.007634 1.748469
17 78 0 -0.653027 0.032456 -0.114041
18 1 0 -0.643658 2.478237 0.234994
19 8 0 -1.126198 1.780134 0.702067
---------------------------------------------------------------------
B after Tr= 0.000000 0.000000 0.000000
Rot= 1.000000 -0.000193 0.000078 -0.000250 Ang= -0.04 deg.
NFock= 8 Conv=0.34D-08 -V/T= 2.1547
NMatT=0.
-------------------------------------------------------------------
Number Number X Y Z
-------------------------------------------------------------------
1 7 -0.000006090 0.000007137 0.000003148
2 1 0.000016945 0.000015909 -0.000011588
3 1 0.000022864 0.000009175 0.000003060
4 1 0.000021730 -0.000000468 0.000005367
5 7 0.000008775 -0.000035261 -0.000002190
6 1 0.000002706 -0.000002682 0.000024950
7 1 0.000001237 -0.000014329 0.000011489
8 1 0.000027861 -0.000010532 0.000014348
9 8 -0.000013885 -0.000014927 0.000005762
10 6 -0.000021390 0.000011852 0.000004510
11 8 -0.000026624 -0.000010766 -0.000001950
12 1 -0.000008599 0.000005006 0.000000445
13 1 0.000000005 0.000017012 -0.000010748
14 6 -0.000024904 -0.000005871 0.000002396
15 8 0.000006789 0.000006135 -0.000013984
16 1 0.000011347 0.000001910 -0.000002509
17 78 0.000022308 -0.000002989 -0.000008452
18 1 -0.000011251 0.000014106 -0.000017153
19 8 -0.000029824 0.000009581 -0.000006904
-------------------------------------------------------------------
Berny optimization.
33 34 35 36
DE= -1.23D-06 DEPred=-2.22D-07 R= 5.55D+00
ITU= 1 1 1 1 1 1 1 0 0 1 1 1 1 1 1 1 0 -1 1 1
ITU= 1 1 0 -1 1 0 -1 0 -1 -1 1 1 0 1 0 0
Eigenvalues --- 0.00063 0.00079 0.00213 0.00308 0.00331
Eigenvalues --- 0.00465 0.01145 0.02971 0.04190 0.04374
Eigenvalues --- 0.04676 0.05464 0.05705 0.06379 0.07212
Eigenvalues --- 0.07568 0.09678 0.10286 0.10843 0.11525
Eigenvalues --- 0.12506 0.13431 0.14254 0.14800 0.15419
Eigenvalues --- 0.15934 0.16142 0.16244 0.16663 0.18422
Eigenvalues --- 0.20321 0.20798 0.21769 0.22518 0.26218
Eigenvalues --- 0.27012 0.32357 0.35067 0.35527 0.38095
Eigenvalues --- 0.42728 0.42952 0.43677 0.44134 0.44294
Eigenvalues --- 0.44343 0.45663 0.51933 0.55724 0.67698
DidBck=F Rises=F RFO-DIIS coefs: 0.86092 0.32299 -0.23949 0.02607
0.02952
R1 1.95138 -0.00001 0.00000 -0.00002 -0.00002 1.95136
R2 1.92860 -0.00001 0.00000 -0.00001 -0.00001 1.92858
R3 1.92839 0.00000 0.00000 0.00000 0.00000 1.92838
R4 3.89529 0.00000 -0.00002 0.00007 0.00005 3.89534
R5 1.95045 -0.00002 0.00002 -0.00005 -0.00003 1.95042
R6 1.93185 -0.00001 0.00000 0.00000 0.00000 1.93185
R7 1.92526 0.00001 0.00000 0.00001 0.00001 1.92528
R8 3.94760 0.00000 0.00000 0.00001 0.00001 3.94761
R9 2.49452 -0.00001 -0.00002 -0.00002 -0.00003 2.49449
R10 3.80295 -0.00001 -0.00001 -0.00004 -0.00005 3.80290
R11 2.31742 0.00000 -0.00001 0.00000 -0.00001 2.31741
R12 2.89812 0.00001 0.00001 0.00002 0.00002 2.89815
R13 2.07225 0.00000 -0.00001 -0.00001 -0.00002 2.07223
R14 2.08096 0.00000 0.00000 -0.00001 -0.00001 2.08095
R15 2.74919 0.00002 0.00000 0.00004 0.00004 2.74923
R16 1.82761 0.00000 0.00000 0.00000 0.00000 1.82761
R17 3.75305 0.00001 -0.00003 0.00007 0.00003 3.75308
R18 1.83055 -0.00001 -0.00002 -0.00001 -0.00003 1.83052
A1 1.89994 0.00000 0.00001 0.00001 0.00002 1.89996
A2 1.89568 0.00000 0.00001 0.00004 0.00004 1.89573
A3 1.70974 0.00000 0.00000 -0.00001 -0.00001 1.70973
A4 1.89303 0.00000 0.00000 0.00002 0.00002 1.89306
A5 2.02564 0.00000 -0.00004 0.00001 -0.00003 2.02561
A6 2.02524 -0.00001 0.00003 -0.00007 -0.00004 2.02520
A7 1.87036 0.00000 0.00001 -0.00002 -0.00001 1.87035
A8 1.90862 0.00000 0.00000 0.00001 0.00001 1.90864
A9 1.81416 -0.00001 -0.00009 0.00001 -0.00008 1.81408
A10 1.88294 -0.00001 0.00001 -0.00003 -0.00001 1.88293
A11 1.88691 0.00000 0.00003 -0.00012 -0.00009 1.88682
A12 2.08999 0.00001 0.00003 0.00013 0.00017 2.09016
A13 2.19336 0.00000 0.00003 -0.00013 -0.00010 2.19326
A14 2.13364 -0.00001 -0.00003 -0.00003 -0.00005 2.13359
A15 2.05987 0.00002 0.00001 0.00004 0.00005 2.05993
A16 2.08964 -0.00001 0.00001 -0.00001 0.00000 2.08964
A17 1.88175 -0.00001 0.00000 -0.00010 -0.00010 1.88165
A18 1.91978 0.00000 0.00002 0.00004 0.00006 1.91984
A19 1.89072 0.00002 -0.00002 0.00001 -0.00001 1.89070
A20 1.94017 0.00001 0.00000 0.00005 0.00005 1.94022
A21 1.91077 0.00000 -0.00003 0.00002 -0.00001 1.91076
A22 1.91962 -0.00001 0.00002 -0.00002 0.00000 1.91963
A23 1.87510 0.00000 0.00001 0.00001 0.00002 1.87513
A24 1.82120 0.00001 0.00001 0.00015 0.00017 1.82137
A25 3.00263 -0.00001 -0.00006 -0.00004 -0.00010 3.00253
A26 1.35311 -0.00001 -0.00002 -0.00006 -0.00008 1.35303
A27 1.43724 0.00000 0.00004 -0.00011 -0.00007 1.43717
A28 1.67578 0.00000 -0.00002 0.00002 0.00000 1.67578
A29 1.89374 -0.00002 0.00002 -0.00006 -0.00003 1.89371
A30 3.17431 0.00000 -0.00001 0.00010 0.00009 3.17440
A31 3.08942 0.00000 -0.00005 -0.00012 -0.00018 3.08924
D1 -3.10109 0.00000 -0.00019 -0.00006 -0.00025 -3.10134
D2 -0.53962 0.00000 -0.00018 0.00006 -0.00012 -0.53974
D3 0.09268 0.00000 -0.00014 0.00006 -0.00007 0.09260
D4 1.16492 0.00000 -0.00019 -0.00007 -0.00026 1.16466
D5 -2.55680 0.00000 -0.00018 0.00004 -0.00013 -2.55693
D6 -1.92450 0.00000 -0.00013 0.00005 -0.00008 -1.92458
D7 -1.08908 0.00000 -0.00017 -0.00005 -0.00022 -1.08930
D8 1.47240 0.00000 -0.00016 0.00007 -0.00009 1.47230
D9 2.10469 0.00000 -0.00012 0.00008 -0.00004 2.10464
D10 -2.05363 0.00000 -0.00044 0.00093 0.00049 -2.05314
D11 1.16465 0.00001 -0.00041 0.00094 0.00053 1.16517
D12 2.24602 0.00000 -0.00042 0.00099 0.00057 2.24659
D13 -0.81889 0.00000 -0.00039 0.00101 0.00061 -0.81828
D14 0.08195 0.00000 -0.00049 0.00104 0.00055 0.08249
D15 -2.98296 0.00001 -0.00046 0.00105 0.00059 -2.98238
D16 1.57032 0.00000 -0.00072 0.00088 0.00016 1.57048
D17 -0.40338 0.00000 -0.00070 0.00098 0.00028 -0.40310
D18 -2.59047 0.00000 -0.00080 0.00098 0.00018 -2.59030
D19 -2.97018 0.00000 -0.00021 -0.00017 -0.00038 -2.97056
D20 0.17954 0.00000 -0.00022 -0.00013 -0.00035 0.17919
D21 2.13494 -0.00001 0.00027 -0.00018 0.00009 2.13504
D22 -1.57210 0.00000 0.00029 -0.00005 0.00024 -1.57187
D23 1.51592 -0.00001 0.00023 -0.00018 0.00006 1.51597
D24 -3.02941 0.00001 0.00041 0.00021 0.00062 -3.02879
D25 -0.91119 0.00000 0.00042 0.00023 0.00065 -0.91054
D26 1.18750 0.00001 0.00045 0.00024 0.00069 1.18819
D27 0.12011 0.00000 0.00040 0.00024 0.00065 0.12075
D28 2.23832 0.00000 0.00042 0.00026 0.00068 2.23901
D29 -1.94617 0.00000 0.00045 0.00027 0.00071 -1.94545
D30 3.00767 -0.00001 -0.00002 -0.00006 -0.00008 3.00760
D31 0.95992 0.00000 0.00001 0.00004 0.00005 0.95998
D32 -1.17672 0.00000 0.00001 -0.00002 -0.00001 -1.17673
D33 -2.63628 0.00000 -0.00026 0.00002 -0.00024 -2.63652
D34 0.42291 0.00000 -0.00030 -0.00001 -0.00031 0.42260
RMS Force 0.000007 0.000300 YES
Maximum Displacement 0.001152 0.001800 YES
RMS Displacement 0.000356 0.001200 YES
Optimization completed.
-- Stationary point found.
----------------------------
! Optimized Parameters !
-------------------------- --------------------------
--------------------------------------------------------------------------------
! R1 R(1,2) 1.0326 -DE/DX = 0.0 !
! R2 R(1,3) 1.0206 -DE/DX = 0.0 !
! R3 R(1,4) 1.0205 -DE/DX = 0.0 !
! R4 R(1,17) 2.0613 -DE/DX = 0.0 !
! R5 R(5,6) 1.0321 -DE/DX = 0.0 !
! R6 R(5,7) 1.0223 -DE/DX = 0.0 !
! R7 R(5,8) 1.0188 -DE/DX = 0.0 !
! R8 R(5,17) 2.089 -DE/DX = 0.0 !
! R9 R(9,10) 1.32 -DE/DX = 0.0 !
! R10 R(9,17) 2.0124 -DE/DX = 0.0 !
! R11 R(10,11) 1.2263 -DE/DX = 0.0 !
! R12 R(10,14) 1.5336 -DE/DX = 0.0 !
! R13 R(12,14) 1.0966 -DE/DX = 0.0 !
! R14 R(13,14) 1.1012 -DE/DX = 0.0 !
! R15 R(14,15) 1.4548 -DE/DX = 0.0 !
! R16 R(15,16) 0.9671 -DE/DX = 0.0 !
! R17 R(17,19) 1.986 -DE/DX = 0.0 !
! R18 R(18,19) 0.9687 -DE/DX = 0.0 !
! A1 A(2,1,3) 108.8584 -DE/DX = 0.0 !
! A2 A(2,1,4) 108.6147 -DE/DX = 0.0 !
! A3 A(2,1,17) 97.961 -DE/DX = 0.0 !
! A4 A(3,1,4) 108.4628 -DE/DX = 0.0 !
! A5 A(3,1,17) 116.0607 -DE/DX = 0.0 !
! A6 A(4,1,17) 116.0379 -DE/DX = 0.0 !
! A7 A(6,5,7) 107.1637 -DE/DX = 0.0 !
! A8 A(6,5,8) 109.356 -DE/DX = 0.0 !
! A9 A(6,5,17) 103.9438 -DE/DX = 0.0 !
! A10 A(7,5,8) 107.8847 -DE/DX = 0.0 !
! A11 A(7,5,17) 108.1119 -DE/DX = 0.0 !
! A12 A(8,5,17) 119.7478 -DE/DX = 0.0 !
! A13 A(10,9,17) 125.6701 -DE/DX = 0.0 !
! A14 A(9,10,11) 122.2487 -DE/DX = 0.0 !
! A15 A(9,10,14) 118.022 -DE/DX = 0.0 !
! A16 A(11,10,14) 119.7277 -DE/DX = 0.0 !
! A17 A(10,14,12) 107.8165 -DE/DX = 0.0 !
! A18 A(10,14,13) 109.9955 -DE/DX = 0.0 !
! A19 A(10,14,15) 108.3301 -DE/DX = 0.0 !
! A20 A(12,14,13) 111.1633 -DE/DX = 0.0 !
! A21 A(12,14,15) 109.4789 -DE/DX = 0.0 !
! A22 A(13,14,15) 109.9863 -DE/DX = 0.0 !
! A23 A(14,15,16) 107.4355 -DE/DX = 0.0 !
! A24 A(1,17,5) 104.3471 -DE/DX = 0.0 !
! A25 A(1,17,9) 172.0378 -DE/DX = 0.0 !
! A26 A(1,17,19) 77.5273 -DE/DX = 0.0 !
! A27 A(5,17,9) 82.3476 -DE/DX = 0.0 !
! A28 A(9,17,19) 96.015 -DE/DX = 0.0 !
! A29 A(17,19,18) 108.5034 -DE/DX = 0.0 !
! A30 L(5,17,19,1,-1) 181.8744 -DE/DX = 0.0 !
! A31 L(5,17,19,1,-2) 177.0107 -DE/DX = 0.0 !
! D1 D(2,1,17,5) -177.6793 -DE/DX = 0.0 !
! D2 D(2,1,17,9) -30.9177 -DE/DX = 0.0 !
! D3 D(2,1,17,19) 5.31 -DE/DX = 0.0 !
! D4 D(3,1,17,5) 66.7449 -DE/DX = 0.0 !
! D5 D(3,1,17,9) -146.4936 -DE/DX = 0.0 !
! D6 D(3,1,17,19) -110.2659 -DE/DX = 0.0 !
! D7 D(4,1,17,5) -62.3995 -DE/DX = 0.0 !
! D8 D(4,1,17,9) 84.362 -DE/DX = 0.0 !
! D9 D(4,1,17,19) 120.5897 -DE/DX = 0.0 !
! D10 D(6,5,17,1) -117.6642 -DE/DX = 0.0 !
! D11 D(6,5,17,9) 66.7294 -DE/DX = 0.0 !
! D12 D(7,5,17,1) 128.6874 -DE/DX = 0.0 !
! D13 D(7,5,17,9) -46.919 -DE/DX = 0.0 !
! D14 D(8,5,17,1) 4.6952 -DE/DX = 0.0 !
! D15 D(8,5,17,9) -170.9112 -DE/DX = 0.0 !
! D16 D(6,5,19,18) 89.9727 -DE/DX = 0.0 !
! D17 D(7,5,19,18) -23.112 -DE/DX = 0.0 !
! D18 D(8,5,19,18) -148.4231 -DE/DX = 0.0 !
! D19 D(17,9,10,11) -170.179 -DE/DX = 0.0 !
! D20 D(17,9,10,14) 10.287 -DE/DX = 0.0 !
! D21 D(10,9,17,1) 122.3233 -DE/DX = 0.0 !
! D22 D(10,9,17,5) -90.075 -DE/DX = 0.0 !
! D23 D(10,9,17,19) 86.8557 -DE/DX = 0.0 !
! D24 D(9,10,14,12) -173.5722 -DE/DX = 0.0 !
! D25 D(9,10,14,13) -52.2074 -DE/DX = 0.0 !
! D26 D(9,10,14,15) 68.0388 -DE/DX = 0.0 !
! D27 D(11,10,14,12) 6.8817 -DE/DX = 0.0 !
! D28 D(11,10,14,13) 128.2465 -DE/DX = 0.0 !
! D29 D(11,10,14,15) -111.5073 -DE/DX = 0.0 !
! D30 D(10,14,15,16) 172.3269 -DE/DX = 0.0 !
! D31 D(12,14,15,16) 54.9995 -DE/DX = 0.0 !
! D32 D(13,14,15,16) -67.4211 -DE/DX = 0.0 !
! D33 D(1,17,19,18) -151.0475 -DE/DX = 0.0 !
! D34 D(9,17,19,18) 24.2307 -DE/DX = 0.0 !
--------------------------------------------------------------------------------
Input orientation:
---------------------------------------------------------------------
---------------------------------------------------------------------
1 7 0 -1.252918 2.408170 -1.573529
2 1 0 -2.086533 2.068812 -1.067328
3 1 0 -1.552832 2.855834 -2.440252
4 1 0 -0.782377 3.105355 -0.995724
5 7 0 1.510886 1.076475 -2.728854
6 1 0 1.460610 0.566344 -3.624700
7 1 0 2.275626 0.664686 -2.189706
8 1 0 1.744336 2.051801 -2.908307
9 8 0 0.536741 -1.236994 -1.732345
10 6 0 0.405447 -2.161774 -2.665115
11 8 0 0.783832 -3.316464 -2.499619
12 1 0 -0.367003 -2.663439 -4.597801
13 1 0 -1.199557 -1.255782 -3.815224
14 6 0 -0.235179 -1.755046 -3.997843
15 8 0 0.672265 -0.848096 -4.683743
16 1 0 0.315738 -0.696739 -5.569925
17 78 0 -0.285898 0.599099 -1.776217
18 1 0 -1.879211 -0.732446 -0.437525
19 8 0 -2.018146 0.070562 -0.961190
---------------------------------------------------------------------
1 2 3 4 5
1 N 0.000000
2 H 1.032627 0.000000
3 H 1.020569 1.670078 0.000000
4 H 1.020458 1.667445 1.656057 0.000000
5 N 3.278231 4.084951 3.554684 3.518402 0.000000
6 H 3.868186 4.623828 3.965541 4.288249 1.032134
7 H 3.983721 4.718023 4.418257 4.090702 1.022291
8 H 3.300327 4.250300 3.425910 3.339495 1.018805
9 O 4.063905 4.272256 4.649590 4.597682 2.700763
10 C 4.982581 5.163404 5.390900 5.651587 3.422325
11 O 6.146334 6.268305 6.600059 6.778972 4.458594
12 H 5.970953 6.149408 6.043474 6.813698 4.583272
13 H 4.295648 4.403474 4.349797 5.209908 3.737127
14 C 4.923968 5.161136 5.042075 5.738959 3.560419
15 O 4.897247 5.403497 4.868614 5.598861 2.868597
16 H 5.298332 5.804529 5.089910 6.048561 3.555889
17 Pt 2.061297 2.429993 2.671875 2.671512 2.088980
18 H 3.397972 2.878659 4.122280 4.030303 4.473828
19 O 2.534747 2.002235 3.187770 3.276932 4.073151
6 7 8 9 10
6 H 0.000000
7 H 1.653217 0.000000
8 H 1.673411 1.650074 0.000000
9 O 2.772465 2.617113 3.695584 0.000000
10 C 3.078440 3.422346 4.427864 1.320043 0.000000
11 O 4.098784 4.262751 5.468808 2.230238 1.226325
12 H 3.836481 4.884549 5.435589 3.326009 2.140940
13 H 3.230005 4.290385 4.519857 2.711728 2.172466
14 C 2.898929 3.927926 4.426924 2.448820 1.533621
15 O 1.934865 3.328588 3.565237 2.979993 2.423180
16 H 2.586505 4.137694 4.084063 3.881718 3.254581
17 Pt 2.543276 2.595512 2.741135 2.012436 2.981697
18 H 4.795763 4.720677 5.194890 2.787105 3.496397
19 O 4.409288 4.505409 4.676841 2.971840 3.709512
11 12 13 14 15
11 O 0.000000
12 H 2.480570 0.000000
13 H 3.148183 1.813028 0.000000
14 C 2.391878 1.096587 1.101199 0.000000
15 O 3.297830 2.093545 2.103390 1.454809 0.000000
16 H 4.063108 2.297622 2.384874 1.973566 0.967129
17 Pt 4.123017 4.314171 2.903947 3.237313 3.386172
18 H 4.245136 4.829431 3.484919 4.052705 4.955176
19 O 4.657229 4.840038 3.251890 3.966495 4.683977
16 17 18 19
16 H 0.000000
17 Pt 4.053811 0.000000
18 H 5.582168 2.470578 0.000000
19 O 5.222662 1.986027 0.968684 0.000000
Deg. of freedom 51
---------------------------------------------------------------------
---------------------------------------------------------------------
1 7 0 -2.564804 -0.303228 0.579765
2 1 0 -2.772214 0.657069 0.897773
3 1 0 -2.648458 -0.938955 1.373751
4 1 0 -3.255653 -0.570244 -0.122207
5 7 0 -0.055148 -1.810085 -0.895974
6 1 0 0.754922 -2.076057 -0.314299
7 1 0 0.292639 -1.654932 -1.844683
8 1 0 -0.716626 -2.584288 -0.927936
9 8 0 1.125435 0.618565 -0.851231
10 6 0 2.273005 0.599565 -0.199129
11 8 0 3.285697 1.131493 -0.641150
12 1 0 3.308102 0.058043 1.595015
13 1 0 1.516442 0.239256 1.805216
14 6 0 2.322775 -0.126811 1.150646
15 8 0 2.159026 -1.552120 0.909501
16 1 0 2.313869 -2.007634 1.748469
17 78 0 -0.653027 0.032456 -0.114041
18 1 0 -0.643658 2.478237 0.234994
19 8 0 -1.126198 1.780134 0.702067
---------------------------------------------------------------------
**********************************************************************
**********************************************************************
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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A)
Alpha virt. eigenvalues -- -0.04763 -0.03336 -0.02172 -0.00843 0.00019
1 2 3 4 5 6
1 N 7.180212 0.409095 0.441620 0.410365 -0.092263 -0.037807
2 H 0.409095 0.606129 -0.041753 -0.072642 -0.011140 -0.002775
3 H 0.441620 -0.041753 0.710178 -0.108372 -0.004045 -0.005661
4 H 0.410365 -0.072642 -0.108372 0.725526 -0.013596 -0.005671
5 N -0.092263 -0.011140 -0.004045 -0.013596 6.843850 0.378937
6 H -0.037807 -0.002775 -0.005661 -0.005671 0.378937 0.755914
7 H -0.026218 0.001137 -0.003161 0.000348 0.485855 -0.078500
8 H 0.028200 -0.000535 0.003300 -0.001773 0.333789 -0.156009
9 O 0.021084 -0.009046 -0.001944 -0.006815 -0.065425 -0.020544
10 C 0.027341 0.000121 -0.000479 0.001790 0.025461 0.041507
11 O -0.000212 0.000306 0.000161 0.000077 0.004361 -0.003788
12 H -0.003321 0.000712 -0.000805 -0.000319 -0.002935 0.002244
13 H -0.009053 -0.001080 -0.000906 -0.002235 -0.000124 0.001663
14 C -0.037202 0.001418 -0.002154 0.000364 -0.036730 -0.044494
15 O 0.001376 -0.002949 0.000431 -0.001591 -0.068146 0.066621
16 H -0.001606 -0.000357 -0.001156 -0.000475 0.009253 -0.005169
17 Pt -0.503361 -0.098130 -0.080780 -0.023872 -0.437068 -0.023179
18 H 0.002518 -0.009047 0.000818 0.000089 -0.008694 -0.001780
19 O -0.095575 0.050215 0.000500 -0.007910 0.020824 -0.005050
7 8 9 10 11 12
1 N -0.026218 0.028200 0.021084 0.027341 -0.000212 -0.003321
2 H 0.001137 -0.000535 -0.009046 0.000121 0.000306 0.000712
3 H -0.003161 0.003300 -0.001944 -0.000479 0.000161 -0.000805
4 H 0.000348 -0.001773 -0.006815 0.001790 0.000077 -0.000319
5 N 0.485855 0.333789 -0.065425 0.025461 0.004361 -0.002935
6 H -0.078500 -0.156009 -0.020544 0.041507 -0.003788 0.002244
7 H 0.662944 -0.106218 -0.006486 -0.011198 0.001142 0.002928
8 H -0.106218 0.877898 0.019327 -0.014795 0.001461 -0.000001
9 O -0.006486 0.019327 9.111171 0.025046 -0.121795 -0.021547
10 C -0.011198 -0.014795 0.025046 5.725726 0.196035 -0.035289
11 O 0.001142 0.001461 -0.121795 0.196035 8.540623 -0.005706
12 H 0.002928 -0.000001 -0.021547 -0.035289 -0.005706 1.507883
13 H -0.004053 0.004165 0.051054 -0.223586 0.009083 -0.207017
14 C 0.010556 0.013868 0.063573 -0.300153 -0.062007 0.211120
15 O -0.011082 0.003140 0.012303 -0.033002 0.015348 -0.134109
16 H 0.000722 0.000369 0.003332 0.015907 -0.001518 -0.011453
17 Pt -0.063825 -0.058352 -0.370322 0.092729 0.035513 0.017153
18 H -0.001119 0.000380 0.012787 -0.007484 0.002929 -0.000380
19 O -0.005167 -0.003745 0.011382 0.023807 0.000745 -0.001824
13 14 15 16 17 18
1 N -0.009053 -0.037202 0.001376 -0.001606 -0.503361 0.002518
2 H -0.001080 0.001418 -0.002949 -0.000357 -0.098130 -0.009047
3 H -0.000906 -0.002154 0.000431 -0.001156 -0.080780 0.000818
4 H -0.002235 0.000364 -0.001591 -0.000475 -0.023872 0.000089
5 N -0.000124 -0.036730 -0.068146 0.009253 -0.437068 -0.008694
6 H 0.001663 -0.044494 0.066621 -0.005169 -0.023179 -0.001780
7 H -0.004053 0.010556 -0.011082 0.000722 -0.063825 -0.001119
8 H 0.004165 0.013868 0.003140 0.000369 -0.058352 0.000380
9 O 0.051054 0.063573 0.012303 0.003332 -0.370322 0.012787
10 C -0.223586 -0.300153 -0.033002 0.015907 0.092729 -0.007484
11 O 0.009083 -0.062007 0.015348 -0.001518 0.035513 0.002929
12 H -0.207017 0.211120 -0.134109 -0.011453 0.017153 -0.000380
13 H 1.369667 0.210629 0.018267 -0.019383 -0.040727 0.001965
14 C 0.210629 4.942904 0.062106 -0.032521 -0.102370 0.004086
15 O 0.018267 0.062106 8.244486 0.398885 0.017926 -0.000306
16 H -0.019383 -0.032521 0.398885 0.531319 -0.020809 0.000363
17 Pt -0.040727 -0.102370 0.017926 -0.020809 18.185151 0.063795
18 H 0.001965 0.004086 -0.000306 0.000363 0.063795 0.570255
19 O 0.022456 -0.031090 -0.002197 0.000645 -0.240948 0.237320
19
1 N -0.095575
2 H 0.050215
3 H 0.000500
4 H -0.007910
5 N 0.020824
6 H -0.005050
7 H -0.005167
8 H -0.003745
9 O 0.011382
10 C 0.023807
11 O 0.000745
12 H -0.001824
13 H 0.022456
14 C -0.031090
15 O -0.002197
16 H 0.000645
17 Pt -0.240948
18 H 0.237320
19 O 8.769684
Mulliken charges:
1
1 N -0.715193
2 H 0.180321
3 H 0.094207
4 H 0.106712
5 N -0.362167
6 H 0.143541
7 H 0.151395
8 H 0.055530
9 O -0.707136
10 C 0.450514
11 O -0.612759
12 H -0.317336
13 H -0.180785
14 C 1.128099
15 O -0.587506
16 H 0.133652
17 Pt 1.651476
18 H 0.131506
19 O -0.744071
1
1 N -0.333953
5 N -0.011701
9 O -0.707136
10 C 0.450514
11 O -0.612759
14 C 0.629978
15 O -0.453854
17 Pt 1.651476
19 O -0.612565
X= -6.6465 Y= -7.4597 Z= 2.3101
Tot= 10.2547
XX= -73.9878 YY= -66.1881 ZZ= -67.9012
XY= -1.3730 XZ= 8.2600 YZ= 0.7280
XX= -4.6288 YY= 3.1710 ZZ= 1.4578
XY= -1.3730 XZ= 8.2600 YZ= 0.7280
XXX= -174.7592 YYY= -22.3934 ZZZ= -6.2957
XYY= -31.0639
XXY= -38.8059 XXZ= 31.6784 XZZ= -20.7209
YZZ= -21.5885
YYZ= -6.8894 XYZ= 4.7036
XXXX= -1523.6447 YYYY= -452.5877 ZZZZ= -275.5063
XXXY= -64.2251
XXXZ= 72.7000 YYYX= -5.0062 YYYZ= -9.0464
ZZZX= 20.6508
ZZZY= -10.7297 XXYY= -354.2549 XXZZ= -262.4724
YYZZ= -120.7606
XXYZ= -1.8418 YYXZ= 31.0851 ZZXY= -19.1818
N-N= 6.410714470618D+02 E-N=-2.689208548515D+03 KE= 5.301152242489D+02
1\1\GINC-QFDX66\FOpt\RTPSSh\Gen\C2H10N2O4Pt1\DIEGO\29-May-2021\0\\# op
t freq gen geom=connectivity pseudo=read tpssh\\Optimizacion de nedapl
atino\\0,1\N,-1.2529179806,2.4081698965,-1.5735287776\H,-2.0865331832,
2.068811785,-1.067327818\H,-1.552832283,2.8558337686,-2.4402523661\H,-
0.7823770773,3.1053548969,-0.9957239911\N,1.5108856352,1.0764745402,-2
.7288540858\H,1.4606100561,0.5663435235,-3.624699604\H,2.2756260398,0.
6646855912,-2.1897062894\H,1.7443356597,2.0518011916,-2.9083067431\O,0
.536741446,-1.2369936866,-1.7323451276\C,0.4054468951,-2.1617735248,-2
.6651145042\O,0.7838316121,-3.316463871,-2.4996193353\H,-0.3670028386,
-2.6634386417,-4.5978013282\H,-1.1995568897,-1.2557822246,-3.815224187
5\C,-0.2351788296,-1.7550464816,-3.997843342\O,0.6722645543,-0.8480964
596,-4.6837432274\H,0.3157384188,-0.6967390573,-5.5699247077\Pt,-0.285
8983594,0.5990993112,-1.7762170837\H,-1.8792111613,-0.7324458832,-0.43
75252444\O,-2.0181460544,0.0705619057,-0.9611903571\\Version=EM64L-G09
RevD.01\State=1-A\HF=-612.1099966\RMSD=3.448e-09\RMSF=1.388e-05\Dipole
=0.0495194,3.8262671,-1.2785217\Quadrupole=-1.237662,-3.048458,4.28612
,5.5878611,0.5651723,1.4815252\PG=C01 [X(C2H10N2O4Pt1)]\\@
KINETICS FACT
--------- = -------
MECHANISM FICTION
Job cpu time: 0 days 6 hours 22 minutes 19.4 seconds.
File lengths (MBytes): RWF= 65 Int= 0 D2E= 0 Chk= 8 Scr=
1
Normal termination of Gaussian 09 at Sat May 29 20:27:43 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_p1b_opt.chk"
---------------------------
Optimizacion de nedaplatino
---------------------------
Charge = 0 Multiplicity = 1
Redundant internal coordinates found in file.
N,0,-1.2529179806,2.4081698965,-1.5735287776
H,0,-2.0865331832,2.068811785,-1.067327818
H,0,-1.552832283,2.8558337686,-2.4402523661
H,0,-0.7823770773,3.1053548969,-0.9957239911
N,0,1.5108856352,1.0764745402,-2.7288540858
H,0,1.4606100561,0.5663435235,-3.624699604
H,0,2.2756260398,0.6646855912,-2.1897062894
H,0,1.7443356597,2.0518011916,-2.9083067431
O,0,0.536741446,-1.2369936866,-1.7323451276
C,0,0.4054468951,-2.1617735248,-2.6651145042
O,0,0.7838316121,-3.316463871,-2.4996193353
H,0,-0.3670028386,-2.6634386417,-4.5978013282
H,0,-1.1995568897,-1.2557822246,-3.8152241875
C,0,-0.2351788296,-1.7550464816,-3.997843342
O,0,0.6722645543,-0.8480964596,-4.6837432274
H,0,0.3157384188,-0.6967390573,-5.5699247077
Pt,0,-0.2858983594,0.5990993112,-1.7762170837
H,0,-1.8792111613,-0.7324458832,-0.4375252444
O,0,-2.0181460544,0.0705619057,-0.9611903571
Recover connectivity data from disk.
Berny optimization.
Initialization pass.
----------------------------
! Initial Parameters !
-------------------------- --------------------------
--------------------------------------------------------------------------------
! R1 R(1,2) 1.0326 calculate D2E/DX2 analytically !
! A1 A(2,1,3) 108.8584 calculate D2E/DX2 analytically !
! A30 L(5,17,19,1,-1) 181.8744 calculate D2E/DX2 analytically !
! A31 L(5,17,19,1,-2) 177.0107 calculate D2E/DX2 analytically !
! D1 D(2,1,17,5) -177.6793 calculate D2E/DX2 analytically !
! D3 D(2,1,17,19) 5.31 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 7 0 -1.252918 2.408170 -1.573529
2 1 0 -2.086533 2.068812 -1.067328
3 1 0 -1.552832 2.855834 -2.440252
4 1 0 -0.782377 3.105355 -0.995724
5 7 0 1.510886 1.076475 -2.728854
6 1 0 1.460610 0.566344 -3.624700
7 1 0 2.275626 0.664686 -2.189706
8 1 0 1.744336 2.051801 -2.908307
9 8 0 0.536741 -1.236994 -1.732345
10 6 0 0.405447 -2.161774 -2.665115
11 8 0 0.783832 -3.316464 -2.499619
12 1 0 -0.367003 -2.663439 -4.597801
13 1 0 -1.199557 -1.255782 -3.815224
14 6 0 -0.235179 -1.755046 -3.997843
15 8 0 0.672265 -0.848096 -4.683743
16 1 0 0.315738 -0.696739 -5.569925
17 78 0 -0.285898 0.599099 -1.776217
18 1 0 -1.879211 -0.732446 -0.437525
19 8 0 -2.018146 0.070562 -0.961190
---------------------------------------------------------------------
1 2 3 4 5
1 N 0.000000
2 H 1.032627 0.000000
3 H 1.020569 1.670078 0.000000
4 H 1.020458 1.667445 1.656057 0.000000
5 N 3.278231 4.084951 3.554684 3.518402 0.000000
6 H 3.868186 4.623828 3.965541 4.288249 1.032134
7 H 3.983721 4.718023 4.418257 4.090702 1.022291
8 H 3.300327 4.250300 3.425910 3.339495 1.018805
9 O 4.063905 4.272256 4.649590 4.597682 2.700763
10 C 4.982581 5.163404 5.390900 5.651587 3.422325
11 O 6.146334 6.268305 6.600059 6.778972 4.458594
12 H 5.970953 6.149408 6.043474 6.813698 4.583272
13 H 4.295648 4.403474 4.349797 5.209908 3.737127
14 C 4.923968 5.161136 5.042075 5.738959 3.560419
15 O 4.897247 5.403497 4.868614 5.598861 2.868597
16 H 5.298332 5.804529 5.089910 6.048561 3.555889
17 Pt 2.061297 2.429993 2.671875 2.671512 2.088980
18 H 3.397972 2.878659 4.122280 4.030303 4.473828
19 O 2.534747 2.002235 3.187770 3.276932 4.073151
6 7 8 9 10
6 H 0.000000
7 H 1.653217 0.000000
8 H 1.673411 1.650074 0.000000
9 O 2.772465 2.617113 3.695584 0.000000
10 C 3.078440 3.422346 4.427864 1.320043 0.000000
11 O 4.098784 4.262751 5.468808 2.230238 1.226325
12 H 3.836481 4.884549 5.435589 3.326009 2.140940
13 H 3.230005 4.290385 4.519857 2.711728 2.172466
14 C 2.898929 3.927926 4.426924 2.448820 1.533621
15 O 1.934865 3.328588 3.565237 2.979993 2.423180
16 H 2.586505 4.137694 4.084063 3.881718 3.254581
17 Pt 2.543276 2.595512 2.741135 2.012436 2.981697
18 H 4.795763 4.720677 5.194890 2.787105 3.496397
19 O 4.409288 4.505409 4.676841 2.971840 3.709512
11 12 13 14 15
11 O 0.000000
12 H 2.480570 0.000000
13 H 3.148183 1.813028 0.000000
14 C 2.391878 1.096587 1.101199 0.000000
15 O 3.297830 2.093545 2.103390 1.454809 0.000000
16 H 4.063108 2.297622 2.384874 1.973566 0.967129
17 Pt 4.123017 4.314171 2.903947 3.237313 3.386172
18 H 4.245136 4.829431 3.484919 4.052705 4.955176
19 O 4.657229 4.840038 3.251890 3.966495 4.683977
16 17 18 19
16 H 0.000000
17 Pt 4.053811 0.000000
18 H 5.582168 2.470578 0.000000
19 O 5.222662 1.986027 0.968684 0.000000
Deg. of freedom 51
---------------------------------------------------------------------
---------------------------------------------------------------------
1 7 0 -2.564804 -0.303228 0.579765
2 1 0 -2.772214 0.657069 0.897773
3 1 0 -2.648458 -0.938955 1.373751
4 1 0 -3.255653 -0.570244 -0.122207
5 7 0 -0.055148 -1.810085 -0.895974
6 1 0 0.754922 -2.076057 -0.314299
7 1 0 0.292639 -1.654932 -1.844683
8 1 0 -0.716626 -2.584288 -0.927936
9 8 0 1.125435 0.618565 -0.851231
10 6 0 2.273005 0.599565 -0.199129
11 8 0 3.285697 1.131493 -0.641150
12 1 0 3.308102 0.058043 1.595015
13 1 0 1.516442 0.239256 1.805216
14 6 0 2.322775 -0.126811 1.150646
15 8 0 2.159026 -1.552120 0.909501
16 1 0 2.313869 -2.007634 1.748469
17 78 0 -0.653027 0.032456 -0.114041
18 1 0 -0.643658 2.478237 0.234994
19 8 0 -1.126198 1.780134 0.702067
---------------------------------------------------------------------
Basis read from chk: "nedapt_p1b_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=0.33D-08 -V/T= 2.1547
DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000
Range of M.O.s used for correlation: 1 326
NBasis= 326 NAE= 43 NBE= 43 NFC= 0 NFV= 0
NROrb= 326 NOA= 43 NOB= 43 NVA= 283 NVB= 283
**** Warning!!: The largest alpha MO coefficient is 0.31910700D+02

Symmetrizing basis deriv contribution to polar:
IMax=3 JMax=2 DiffMx= 0.00D+00
G2DrvN: will do 20 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=1111111111111111111
Differentiating once with respect to electric field.
with respect to dipole field.
Differentiating once with respect to nuclear coordinates.
There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6
NUNeed= 3.
59 vectors produced by pass 0 Test12= 2.03D-14 1.67D-09 XBig12= 1.38D+02
3.13D+00.
AX will form 59 AO Fock derivatives at one time.
57 vectors produced by pass 1 Test12= 2.03D-14 1.67D-09 XBig12= 4.25D+01
9.54D-01.
57 vectors produced by pass 2 Test12= 2.03D-14 1.67D-09 XBig12= 6.63D-01
1.06D-01.
6.12D-03.
1.96D-04.
7.44D-06.
2.37D-07.
2.00D-08.
3.99D-09.
InvSVY: IOpt=1 It= 1 EMax= 1.42D-14
Solved reduced A of dimension 350 with 60 vectors.
Isotropic polarizability for W= 0.000000 108.31 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A)
Alpha virt. eigenvalues -- -0.04763 -0.03336 -0.02172 -0.00843 0.00019
1 2 3 4 5 6
1 N 7.180212 0.409095 0.441620 0.410365 -0.092263 -0.037807
2 H 0.409095 0.606129 -0.041753 -0.072642 -0.011140 -0.002775
3 H 0.441620 -0.041753 0.710178 -0.108372 -0.004045 -0.005661
4 H 0.410365 -0.072642 -0.108372 0.725526 -0.013596 -0.005671
5 N -0.092263 -0.011140 -0.004045 -0.013596 6.843850 0.378937
6 H -0.037807 -0.002775 -0.005661 -0.005671 0.378937 0.755914
7 H -0.026218 0.001137 -0.003161 0.000348 0.485855 -0.078500
8 H 0.028200 -0.000535 0.003300 -0.001773 0.333789 -0.156009
9 O 0.021084 -0.009046 -0.001944 -0.006815 -0.065425 -0.020544
10 C 0.027341 0.000121 -0.000479 0.001790 0.025461 0.041507
11 O -0.000212 0.000306 0.000161 0.000077 0.004361 -0.003788
12 H -0.003321 0.000712 -0.000805 -0.000319 -0.002935 0.002244
13 H -0.009053 -0.001080 -0.000906 -0.002235 -0.000124 0.001663
14 C -0.037202 0.001418 -0.002154 0.000364 -0.036730 -0.044494
15 O 0.001376 -0.002949 0.000431 -0.001591 -0.068146 0.066621
16 H -0.001606 -0.000357 -0.001156 -0.000475 0.009253 -0.005169
17 Pt -0.503361 -0.098130 -0.080780 -0.023872 -0.437068 -0.023179
18 H 0.002518 -0.009047 0.000818 0.000089 -0.008694 -0.001780
19 O -0.095575 0.050215 0.000500 -0.007910 0.020824 -0.005050
7 8 9 10 11 12
1 N -0.026218 0.028200 0.021084 0.027341 -0.000212 -0.003321
2 H 0.001137 -0.000535 -0.009046 0.000121 0.000306 0.000712
3 H -0.003161 0.003300 -0.001944 -0.000479 0.000161 -0.000805
4 H 0.000348 -0.001773 -0.006815 0.001790 0.000077 -0.000319
5 N 0.485855 0.333789 -0.065425 0.025461 0.004361 -0.002935
6 H -0.078500 -0.156009 -0.020544 0.041507 -0.003788 0.002244
7 H 0.662944 -0.106218 -0.006486 -0.011198 0.001142 0.002928
8 H -0.106218 0.877898 0.019327 -0.014795 0.001461 -0.000001
9 O -0.006486 0.019327 9.111171 0.025046 -0.121795 -0.021547
10 C -0.011198 -0.014795 0.025046 5.725726 0.196035 -0.035289
11 O 0.001142 0.001461 -0.121795 0.196035 8.540623 -0.005706
12 H 0.002928 -0.000001 -0.021547 -0.035289 -0.005706 1.507883
13 H -0.004053 0.004165 0.051054 -0.223586 0.009083 -0.207017
14 C 0.010556 0.013868 0.063573 -0.300153 -0.062007 0.211120
15 O -0.011082 0.003140 0.012303 -0.033002 0.015348 -0.134109
16 H 0.000722 0.000369 0.003332 0.015907 -0.001518 -0.011453
17 Pt -0.063825 -0.058352 -0.370322 0.092730 0.035513 0.017153
18 H -0.001119 0.000380 0.012787 -0.007484 0.002929 -0.000380
19 O -0.005167 -0.003745 0.011382 0.023807 0.000745 -0.001824
13 14 15 16 17 18
1 N -0.009053 -0.037202 0.001376 -0.001606 -0.503361 0.002518
2 H -0.001080 0.001418 -0.002949 -0.000357 -0.098130 -0.009047
3 H -0.000906 -0.002154 0.000431 -0.001156 -0.080780 0.000818
4 H -0.002235 0.000364 -0.001591 -0.000475 -0.023872 0.000089
5 N -0.000124 -0.036730 -0.068146 0.009253 -0.437068 -0.008694
6 H 0.001663 -0.044494 0.066621 -0.005169 -0.023179 -0.001780
7 H -0.004053 0.010556 -0.011082 0.000722 -0.063825 -0.001119
8 H 0.004165 0.013868 0.003140 0.000369 -0.058352 0.000380
9 O 0.051054 0.063573 0.012303 0.003332 -0.370322 0.012787
10 C -0.223586 -0.300153 -0.033002 0.015907 0.092730 -0.007484
11 O 0.009083 -0.062007 0.015348 -0.001518 0.035513 0.002929
12 H -0.207017 0.211120 -0.134109 -0.011453 0.017153 -0.000380
13 H 1.369667 0.210629 0.018267 -0.019383 -0.040727 0.001965
14 C 0.210629 4.942903 0.062105 -0.032521 -0.102370 0.004086
15 O 0.018267 0.062105 8.244487 0.398885 0.017926 -0.000306
16 H -0.019383 -0.032521 0.398885 0.531319 -0.020809 0.000363
17 Pt -0.040727 -0.102370 0.017926 -0.020809 18.185151 0.063795
18 H 0.001965 0.004086 -0.000306 0.000363 0.063795 0.570255
19 O 0.022456 -0.031090 -0.002197 0.000645 -0.240948 0.237320
19
1 N -0.095575
2 H 0.050215
3 H 0.000500
4 H -0.007910
5 N 0.020824
6 H -0.005050
7 H -0.005167
8 H -0.003745
9 O 0.011382
10 C 0.023807
11 O 0.000745
12 H -0.001824
13 H 0.022456
14 C -0.031090
15 O -0.002197
16 H 0.000645
17 Pt -0.240948
18 H 0.237320
19 O 8.769684
Mulliken charges:
1
1 N -0.715193
2 H 0.180321
3 H 0.094207
4 H 0.106712
5 N -0.362167
6 H 0.143541
7 H 0.151395
8 H 0.055530
9 O -0.707136
10 C 0.450514
11 O -0.612759
12 H -0.317336
13 H -0.180785
14 C 1.128100
15 O -0.587507
16 H 0.133652
17 Pt 1.651476
18 H 0.131506
19 O -0.744071
1
1 N -0.333953
5 N -0.011701
9 O -0.707136
10 C 0.450514
11 O -0.612759
14 C 0.629979
15 O -0.453855
17 Pt 1.651476
19 O -0.612565
APT charges:
1
1 N -0.224480
2 H 0.214030
3 H 0.130157
4 H 0.128860
5 N -0.254279
6 H 0.258419
7 H 0.153001
8 H 0.109524
9 O -0.835376
10 C 1.147641
11 O -0.875750
12 H -0.034580
13 H -0.019863
14 C 0.357706
15 O -0.570062
16 H 0.217008
17 Pt 0.562316
18 H 0.170305
19 O -0.634579
Sum of APT charges = 0.00000
APT charges with hydrogens summed into heavy atoms:
1
1 N 0.248567
5 N 0.266665
9 O -0.835376
10 C 1.147641
11 O -0.875750
14 C 0.303263
15 O -0.353054
17 Pt 0.562316
19 O -0.464273
X= -6.6465 Y= -7.4597 Z= 2.3101
Tot= 10.2547
XX= -73.9878 YY= -66.1881 ZZ= -67.9012
XY= -1.3730 XZ= 8.2600 YZ= 0.7280
XX= -4.6288 YY= 3.1710 ZZ= 1.4578
XY= -1.3730 XZ= 8.2600 YZ= 0.7280
XXX= -174.7591 YYY= -22.3934 ZZZ= -6.2957
XYY= -31.0639
XXY= -38.8058 XXZ= 31.6784 XZZ= -20.7209
YZZ= -21.5885
YYZ= -6.8894 XYZ= 4.7036
XXXX= -1523.6446 YYYY= -452.5877 ZZZZ= -275.5062
XXXY= -64.2251
XXXZ= 72.7000 YYYX= -5.0062 YYYZ= -9.0464
ZZZX= 20.6509
ZZZY= -10.7297 XXYY= -354.2549 XXZZ= -262.4724
YYZZ= -120.7606
XXYZ= -1.8419 YYXZ= 31.0851 ZZXY= -19.1819
N-N= 6.410714470618D+02 E-N=-2.689208549221D+03 KE= 5.301152245185D+02
Exact polarizability: 132.330 4.622 102.788 -2.983 1.753 89.821
Approx polarizability: 192.588 10.061 161.884 -6.007 1.194 151.484
LDataN: DoStor=T MaxTD1=10 Len= 848
NMatT=0.
Full mass-weighted force constant matrix:
Low frequencies --- -16.8329 -13.7146 -9.6059 -0.0004 0.0002 0.0003
Low frequencies --- 44.3210 50.0739 98.7420
Diagonal vibrational polarizability:
139.5970247 83.7778274 58.0363153
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 -- 43.6827 49.7588 98.7266
Red. masses -- 4.6875 7.3432 3.1917
Frc consts -- 0.0053 0.0107 0.0183
IR Inten -- 5.3030 1.5702 3.9905
Atom AN X Y Z X Y Z X Y Z
1 7 0.04 -0.04 0.04 0.00 0.19 0.06 0.12 -0.06 0.24
2 1 0.08 -0.06 0.15 0.12 0.22 0.05 0.08 -0.04 0.17
3 1 0.06 -0.11 -0.02 -0.05 0.22 0.08 0.31 0.03 0.33
4 1 0.00 0.05 0.05 -0.06 0.25 0.09 0.02 -0.20 0.39
5 7 -0.01 0.05 -0.18 -0.18 -0.10 0.00 0.01 0.00 -0.01
6 1 -0.09 -0.03 -0.12 -0.11 -0.06 -0.08 -0.03 -0.05 0.02
7 1 0.10 0.17 -0.12 -0.31 -0.19 -0.06 0.08 0.04 0.02
8 1 -0.03 0.08 -0.34 -0.20 -0.09 0.17 -0.01 0.03 -0.09
9 8 0.00 -0.02 -0.05 0.03 -0.19 -0.08 -0.02 0.02 -0.08
10 6 0.00 0.00 -0.05 -0.03 0.08 0.04 -0.08 0.00 0.02
11 8 0.01 -0.06 -0.10 -0.13 0.39 0.19 -0.02 -0.05 0.11
12 1 0.02 0.05 -0.05 0.09 -0.11 -0.09 -0.33 0.11 0.21
13 1 0.06 0.33 0.02 0.13 0.05 0.07 -0.39 -0.12 -0.10
14 6 -0.03 0.14 0.02 0.03 -0.01 -0.02 -0.23 0.00 0.03
15 8 -0.25 0.13 0.20 -0.12 0.02 -0.05 0.00 -0.02 -0.03
16 1 -0.46 0.23 0.29 -0.14 -0.02 -0.06 0.13 -0.04 -0.06
17 78 0.01 -0.01 -0.01 0.01 -0.03 -0.01 0.01 0.01 -0.02
18 1 -0.02 -0.03 0.16 0.24 -0.03 -0.10 -0.01 0.02 -0.09
19 8 0.10 -0.08 0.20 0.25 0.03 -0.01 0.02 0.02 -0.05
4 5 6
A A A
Frequencies -- 123.5448 160.5063 177.7221
Red. masses -- 3.6325 1.3927 2.0950
Frc consts -- 0.0327 0.0211 0.0390
IR Inten -- 14.1581 21.1686 14.7640
1 7 -0.07 0.11 -0.08 0.01 -0.05 -0.03 0.00 0.04 0.09
2 1 0.08 0.09 0.08 -0.01 -0.07 0.02 -0.05 0.10 -0.14
3 1 -0.22 -0.03 -0.21 -0.01 -0.10 -0.07 0.15 0.26 0.29
4 1 -0.06 0.36 -0.18 0.03 -0.01 -0.07 -0.05 -0.24 0.25
5 7 0.00 -0.01 -0.01 -0.06 -0.04 0.04 0.01 0.05 -0.12
6 1 0.03 0.03 -0.04 0.19 0.18 -0.21 0.19 0.17 -0.32
7 1 -0.04 -0.03 -0.02 -0.50 -0.26 -0.16 -0.29 0.04 -0.23
8 1 0.02 -0.04 0.04 0.01 -0.12 0.53 0.11 -0.05 0.11
9 8 -0.01 -0.06 -0.04 -0.01 0.07 0.01 0.03 -0.05 0.05
10 6 -0.04 0.01 0.01 -0.01 0.02 0.00 0.04 -0.02 0.04
11 8 -0.01 -0.08 -0.01 0.02 -0.03 0.00 0.02 -0.01 0.01
12 1 -0.27 0.33 0.27 -0.08 0.01 0.05 0.10 0.05 0.03
13 1 -0.37 -0.10 -0.11 -0.10 0.00 -0.04 0.09 -0.01 0.05
14 6 -0.14 0.10 0.06 -0.06 0.02 0.00 0.10 0.00 0.05
15 8 0.24 0.07 -0.01 -0.04 0.03 -0.05 0.14 0.00 0.06
16 1 0.31 0.07 -0.03 -0.39 0.02 0.01 -0.43 0.06 0.19
17 78 -0.01 -0.01 -0.01 0.01 0.00 0.00 -0.02 0.00 -0.01
18 1 0.03 -0.02 0.06 0.05 -0.01 0.06 0.12 -0.02 0.07
19 8 0.15 -0.04 0.16 0.00 -0.01 0.01 -0.01 0.00 -0.02
7 8 9
A A A
Frequencies -- 188.3529 200.1724 206.1437
Red. masses -- 2.7048 1.5168 1.8802
Frc consts -- 0.0565 0.0358 0.0471
IR Inten -- 5.2903 15.5379 8.3874
1 7 0.06 -0.10 0.09 0.00 -0.02 -0.02 0.00 0.00 -0.05
2 1 0.15 -0.21 0.50 -0.14 0.05 -0.33 -0.10 0.11 -0.43
3 1 0.10 -0.43 -0.17 0.14 0.26 0.23 0.09 0.32 0.22
4 1 -0.04 0.26 0.05 0.02 -0.40 0.12 0.05 -0.41 0.05
5 7 -0.04 -0.05 0.12 -0.10 -0.04 0.01 0.04 0.00 0.08
6 1 -0.03 0.02 0.14 -0.13 -0.10 0.02 0.06 0.07 0.10
7 1 -0.07 -0.21 0.08 -0.08 -0.11 0.01 0.03 -0.06 0.07
8 1 -0.06 -0.04 0.26 -0.16 0.01 0.03 0.06 -0.02 0.15
9 8 0.04 -0.04 0.01 0.01 0.06 0.06 0.02 -0.09 -0.08
10 6 0.03 -0.03 0.01 0.02 0.03 0.03 -0.01 -0.03 -0.04
11 8 0.01 0.02 0.03 0.04 -0.03 -0.01 -0.02 0.03 0.01
12 1 0.15 -0.04 -0.07 0.06 0.00 -0.01 -0.04 -0.01 0.00
13 1 0.18 0.01 0.08 0.07 0.04 0.08 -0.05 -0.02 -0.06
14 6 0.11 -0.03 0.02 0.03 0.04 0.03 -0.03 -0.03 -0.03
15 8 0.05 -0.04 0.09 -0.02 0.05 0.00 0.00 -0.04 -0.01
16 1 0.22 -0.02 0.07 0.61 -0.03 -0.16 -0.21 0.00 0.05
17 78 -0.02 0.03 -0.04 0.00 0.00 -0.01 0.01 0.01 0.00
18 1 -0.10 0.04 0.16 0.13 -0.03 0.11 -0.51 0.08 -0.15
19 8 -0.02 -0.04 0.11 0.04 -0.02 0.04 -0.04 -0.04 0.14
10 11 12
A A A
Frequencies -- 222.5281 237.6127 254.0267
Red. masses -- 4.1712 1.4032 2.0831
Frc consts -- 0.1217 0.0467 0.0792
IR Inten -- 4.6961 14.6549 71.9985
1 7 -0.03 0.10 0.05 0.00 0.07 0.05 0.02 -0.14 -0.05
2 1 0.05 0.15 -0.06 0.19 0.11 0.11 -0.09 -0.17 -0.04
3 1 -0.01 0.22 0.15 -0.06 0.03 0.01 0.05 -0.17 -0.07
4 1 -0.09 0.03 0.14 -0.07 0.23 0.06 0.07 -0.19 -0.08
5 7 0.19 -0.04 0.13 0.04 0.01 -0.02 -0.08 -0.01 -0.03
6 1 0.12 0.08 0.30 0.13 0.10 -0.11 -0.13 -0.11 -0.02
7 1 0.34 -0.10 0.18 -0.12 -0.01 -0.08 -0.01 0.06 0.00
8 1 0.25 -0.09 0.07 0.09 -0.04 0.12 -0.13 0.04 -0.15
9 8 -0.09 0.26 0.09 0.02 0.02 0.04 -0.03 0.03 0.03
10 6 -0.04 0.03 0.00 0.03 0.02 0.03 -0.02 0.00 0.01
11 8 -0.03 0.00 -0.02 0.05 -0.03 0.01 -0.03 0.00 -0.01
12 1 0.06 -0.09 -0.10 0.05 -0.05 -0.01 0.02 0.02 -0.01
13 1 0.07 -0.03 0.00 0.07 0.03 0.07 0.02 -0.03 0.01
14 6 0.02 -0.06 -0.04 0.03 0.02 0.02 0.02 -0.02 0.01
15 8 -0.02 -0.07 0.02 -0.06 0.04 -0.04 0.07 -0.03 0.04
16 1 -0.48 0.01 0.15 0.26 -0.05 -0.15 -0.19 0.03 0.13
17 78 -0.02 -0.02 -0.03 0.00 -0.01 0.00 0.00 0.01 0.01
18 1 0.19 -0.07 -0.01 -0.62 0.06 -0.52 -0.43 0.03 -0.70
19 8 0.19 -0.02 0.06 -0.02 0.00 0.01 0.16 0.06 -0.03
13 14 15
A A A
Frequencies -- 271.9562 281.0691 358.9257
Red. masses -- 1.9348 3.8820 7.3564
Frc consts -- 0.0843 0.1807 0.5584
IR Inten -- 46.1427 18.0730 16.9780
1 7 0.00 -0.07 -0.03 0.01 -0.09 0.01 -0.03 0.00 -0.01
2 1 -0.15 -0.11 -0.02 -0.14 -0.15 0.06 -0.07 -0.01 -0.03
3 1 0.05 -0.08 -0.04 0.12 -0.13 -0.01 -0.06 -0.01 -0.02
4 1 0.05 -0.15 -0.05 0.03 -0.17 0.02 0.04 -0.02 -0.07
5 7 0.15 0.05 -0.02 0.06 0.00 0.08 -0.01 0.02 -0.03
6 1 0.35 0.29 -0.19 -0.06 0.04 0.28 0.08 0.05 -0.13
7 1 -0.17 0.01 -0.14 0.35 0.10 0.21 -0.16 0.04 -0.08
8 1 0.34 -0.13 0.27 0.11 -0.03 -0.18 0.06 -0.05 0.06
9 8 -0.02 -0.08 -0.02 0.12 -0.13 0.02 0.16 0.18 -0.22
10 6 -0.04 -0.03 0.00 0.11 0.04 0.05 0.20 0.01 -0.21
11 8 -0.05 0.00 -0.01 0.15 -0.04 0.03 0.32 0.11 0.15
12 1 0.03 -0.05 -0.06 0.01 -0.04 0.13 -0.16 0.09 -0.01
13 1 0.05 0.01 0.06 -0.01 0.04 0.00 -0.20 0.10 -0.44
14 6 0.00 -0.02 0.01 0.03 0.08 0.03 -0.06 -0.02 -0.21
15 8 -0.07 -0.02 0.03 -0.04 0.13 -0.22 0.01 -0.09 0.16
16 1 0.53 -0.09 -0.12 -0.54 0.00 -0.20 0.36 0.14 0.22
17 78 -0.01 0.01 0.01 -0.04 0.00 0.00 -0.05 -0.02 0.03
18 1 0.24 -0.04 0.01 0.21 -0.04 0.01 0.06 -0.07 -0.11
19 8 0.11 0.04 -0.02 0.10 0.03 -0.01 0.05 0.00 -0.01
16 17 18
A A A
Frequencies -- 445.7277 468.0250 485.2433
Red. masses -- 3.5675 4.7225 4.5825
Frc consts -- 0.4176 0.6095 0.6357
IR Inten -- 1.5095 6.8438 2.9818
1 7 0.02 0.00 0.01 0.05 -0.01 -0.02 0.46 0.12 -0.16
2 1 0.03 -0.01 0.05 0.14 0.02 -0.05 0.34 0.09 -0.11
3 1 0.12 -0.02 0.00 0.02 0.03 0.00 0.51 0.07 -0.19
4 1 -0.04 0.00 0.07 0.00 0.02 0.00 0.49 0.08 -0.18
5 7 0.01 -0.01 -0.01 -0.12 0.45 0.19 0.00 -0.05 -0.02
6 1 0.01 0.00 -0.01 -0.07 0.36 0.10 0.02 0.01 -0.01
7 1 -0.01 -0.02 -0.01 -0.20 0.44 0.15 0.01 0.02 0.00
8 1 0.01 -0.01 0.01 -0.15 0.48 0.23 0.07 -0.11 -0.06
9 8 0.07 -0.05 0.21 0.00 0.01 0.01 -0.02 0.01 0.02
10 6 0.17 0.01 0.00 0.00 0.00 0.00 -0.03 0.00 -0.01
11 8 0.00 0.15 -0.22 -0.01 0.00 -0.01 -0.01 -0.01 0.01
12 1 -0.36 -0.03 0.53 -0.01 0.00 0.02 0.02 0.01 -0.04
13 1 -0.47 -0.06 -0.38 -0.01 0.00 0.00 0.02 -0.01 0.03
14 6 -0.13 -0.05 0.02 0.00 0.00 0.01 0.00 0.01 0.00
15 8 -0.05 -0.09 0.04 0.00 -0.01 0.01 0.01 0.00 0.00
16 1 0.09 -0.06 0.03 0.03 -0.02 0.00 -0.01 0.01 0.01
17 78 0.00 0.00 0.00 0.00 -0.04 -0.01 -0.03 -0.01 0.01
18 1 -0.02 0.00 -0.03 0.06 0.03 0.04 0.05 0.00 0.05
19 8 0.00 0.01 0.00 0.03 0.02 -0.01 -0.03 0.03 0.02
19 20 21
A A A
Frequencies -- 580.2349 645.1761 740.2029
Red. masses -- 11.1636 5.2313 1.3026
Frc consts -- 2.2144 1.2830 0.4205
IR Inten -- 63.5068 9.0744 7.3660
1 7 -0.05 -0.06 0.00 -0.01 0.00 -0.02 -0.04 0.03 -0.08
2 1 -0.01 -0.05 0.00 0.03 -0.02 0.07 0.01 -0.06 0.20
3 1 -0.07 -0.04 0.02 0.17 -0.01 -0.01 0.59 -0.06 -0.08
4 1 -0.09 -0.03 0.03 -0.16 0.00 0.13 -0.43 -0.04 0.34
5 7 0.02 -0.06 -0.04 0.01 0.01 0.00 -0.01 -0.03 0.05
6 1 0.01 -0.02 0.00 0.00 -0.02 0.00 0.12 -0.12 -0.17
7 1 0.02 -0.05 -0.03 0.00 -0.02 -0.01 -0.17 0.35 0.04
8 1 0.00 -0.05 -0.02 -0.03 0.04 0.02 0.07 -0.08 -0.15
9 8 -0.01 0.02 0.01 -0.14 -0.08 0.26 -0.01 -0.02 0.00
10 6 0.01 0.00 0.00 0.02 -0.27 -0.13 -0.03 0.09 0.01
11 8 0.01 0.00 0.01 0.01 -0.01 0.19 0.03 -0.02 0.00
12 1 0.01 0.01 -0.02 -0.08 0.23 -0.20 0.01 -0.01 -0.09
13 1 0.01 0.02 -0.02 -0.12 0.29 -0.55 0.03 -0.03 0.05
14 6 0.00 0.01 -0.01 -0.01 0.07 -0.30 -0.02 0.01 -0.03
15 8 0.00 0.00 0.00 0.00 0.13 -0.02 0.00 -0.03 0.01
16 1 0.01 0.01 0.01 0.09 0.28 0.05 0.00 0.04 0.05
17 78 0.01 -0.05 -0.02 0.01 0.01 0.00 0.00 0.00 0.00
18 1 0.09 0.53 0.21 -0.03 0.01 -0.01 -0.04 0.06 0.04
19 8 -0.13 0.72 0.29 0.00 -0.01 -0.01 0.00 0.00 0.00
22 23 24
A A A
Frequencies -- 744.8555 759.7748 783.0360
Red. masses -- 1.5821 2.2889 1.2259
Frc consts -- 0.5172 0.7785 0.4428
IR Inten -- 4.1245 39.0265 11.8844
1 7 0.00 0.01 0.03 0.02 -0.01 0.08 0.02 -0.09 -0.02
2 1 -0.11 0.00 -0.02 -0.14 0.03 -0.13 0.53 0.11 -0.21
3 1 -0.13 -0.02 -0.01 -0.48 0.02 0.05 -0.29 0.17 0.15
4 1 0.18 -0.03 -0.13 0.43 -0.01 -0.32 -0.20 0.19 0.10
5 7 -0.03 -0.05 0.08 -0.02 -0.02 0.04 0.07 -0.02 0.03
6 1 0.18 -0.09 -0.25 0.09 -0.02 -0.12 0.10 -0.41 -0.23
7 1 -0.26 0.65 0.11 -0.14 0.36 0.05 -0.17 0.10 -0.04
8 1 0.22 -0.26 -0.31 0.15 -0.16 -0.17 -0.27 0.27 0.00
9 8 0.03 0.06 -0.02 -0.06 -0.09 0.08 0.00 -0.01 0.00
10 6 0.04 -0.14 -0.02 -0.05 0.20 0.04 0.00 0.00 0.01
11 8 -0.05 0.02 0.00 0.08 -0.03 0.00 0.00 0.00 0.00
12 1 -0.01 0.01 0.12 0.00 -0.01 -0.18 0.00 0.00 0.00
13 1 -0.03 0.04 -0.04 0.03 -0.05 0.00 0.00 0.00 0.00
14 6 0.02 -0.02 0.06 -0.03 0.03 -0.11 0.00 0.00 0.00
15 8 0.00 0.05 -0.01 0.00 -0.07 0.02 0.00 0.01 0.00
16 1 -0.01 -0.09 -0.09 0.05 0.16 0.14 -0.02 0.02 0.01
17 78 0.00 0.00 -0.01 0.00 0.00 -0.01 -0.01 0.01 0.00
18 1 -0.06 0.08 0.07 -0.04 0.07 0.07 0.06 0.02 0.07
19 8 0.00 -0.01 0.01 0.00 -0.01 0.00 0.02 0.00 -0.01
25 26 27
A A A
Frequencies -- 799.8139 909.5330 948.1360
Red. masses -- 1.1824 6.1603 1.1252
Frc consts -- 0.4456 3.0025 0.5960
IR Inten -- 64.6016 10.6562 42.2824
1 7 0.00 -0.07 -0.03 0.00 -0.01 0.00 0.00 0.00 0.00
2 1 0.45 0.08 -0.14 0.04 0.01 -0.01 0.04 0.01 -0.01
3 1 -0.14 0.13 0.11 -0.01 0.00 0.01 -0.03 0.02 0.02
4 1 -0.25 0.14 0.14 0.00 0.01 0.00 -0.05 0.04 0.03
5 7 -0.08 -0.01 -0.03 -0.01 0.00 0.00 -0.01 0.00 0.02
6 1 -0.07 0.46 0.20 -0.01 0.05 0.02 0.02 0.02 -0.02
7 1 0.15 0.05 0.07 0.02 -0.01 0.01 -0.03 0.09 0.03
8 1 0.38 -0.40 -0.08 0.08 -0.08 0.00 0.05 -0.05 -0.04
9 8 -0.01 0.00 0.00 0.38 0.06 0.00 -0.01 -0.01 0.00
10 6 0.00 0.00 -0.01 -0.04 0.00 0.29 0.00 0.01 0.00
11 8 0.00 0.00 0.00 -0.23 -0.09 -0.03 0.00 0.00 0.00
12 1 0.00 0.00 0.00 -0.03 0.05 -0.42 0.00 0.00 0.01
13 1 0.00 0.00 0.00 0.03 0.06 -0.23 0.00 0.00 0.00
14 6 0.00 0.00 0.00 -0.07 -0.05 -0.29 0.00 -0.01 0.00
15 8 0.00 -0.01 0.01 0.01 0.05 0.00 0.00 0.00 0.00
16 1 0.02 -0.03 -0.01 0.11 0.52 0.24 0.00 0.00 0.00
17 78 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00
18 1 -0.01 0.07 0.09 0.05 -0.07 -0.05 0.42 -0.70 -0.54
19 8 0.01 0.00 -0.02 -0.01 0.00 0.01 -0.06 0.01 0.06
28 29 30
A A A
Frequencies -- 994.4536 1013.2661 1202.1097
Red. masses -- 3.7610 2.3956 1.2036
Frc consts -- 2.1914 1.4491 1.0248
IR Inten -- 40.5051 41.0412 81.9351
1 7 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 0.00
2 1 0.01 0.01 -0.01 0.00 0.00 0.00 0.02 0.01 -0.01
3 1 -0.03 0.00 0.01 0.01 0.00 0.00 0.01 -0.01 0.00
4 1 0.01 0.01 -0.01 -0.01 0.00 0.01 0.01 0.00 -0.01
5 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
6 1 0.01 -0.01 0.00 0.01 -0.01 0.00 0.01 0.02 0.00
7 1 -0.04 0.04 0.00 -0.02 0.02 0.00 0.00 0.01 0.00
8 1 -0.01 0.01 -0.02 -0.01 0.01 0.00 -0.03 0.02 -0.01
9 8 0.10 0.02 0.06 -0.01 0.01 -0.05 0.06 -0.01 0.03
10 6 0.01 -0.12 -0.07 -0.02 0.03 0.07 -0.05 0.03 -0.05
11 8 -0.02 0.03 0.00 -0.06 -0.05 0.04 0.00 0.00 0.00
12 1 0.17 0.17 -0.55 -0.08 0.21 0.60 -0.01 0.67 -0.21
13 1 0.23 0.29 0.50 -0.29 0.11 -0.61 -0.11 -0.34 -0.03
14 6 -0.13 0.33 0.07 0.22 0.17 -0.02 0.03 -0.02 -0.02
15 8 0.01 -0.23 -0.06 -0.06 -0.13 -0.03 -0.02 0.02 0.04
16 1 -0.03 -0.11 0.02 0.03 -0.05 0.01 -0.12 -0.53 -0.25
17 78 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
18 1 0.03 -0.05 -0.03 0.01 -0.01 0.00 0.00 -0.01 -0.01
19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
31 32 33
A A A
Frequencies -- 1226.0292 1241.6201 1272.4503
Red. masses -- 1.1059 1.1676 1.1556
Frc consts -- 0.9794 1.0605 1.1024
IR Inten -- 10.8825 115.6421 79.3527
1 7 0.01 0.00 0.00 -0.10 0.00 0.04 -0.01 0.00 0.00
2 1 -0.04 -0.01 0.01 0.55 0.21 -0.18 0.03 0.01 -0.01
3 1 -0.03 0.01 0.00 0.51 -0.18 -0.08 0.04 -0.02 -0.01
4 1 -0.02 0.01 0.02 0.39 -0.10 -0.36 0.03 -0.01 -0.03
5 7 0.00 -0.01 0.00 0.00 0.01 0.00 0.04 -0.09 -0.04
6 1 0.00 0.06 0.04 0.01 -0.04 -0.03 -0.10 0.48 0.40
7 1 -0.02 0.06 0.00 0.01 -0.04 0.00 -0.20 0.50 0.00
8 1 -0.07 0.05 0.01 0.02 -0.02 -0.01 -0.37 0.30 0.19
9 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.00
10 6 0.00 0.04 0.04 0.00 0.00 0.00 0.00 0.00 -0.01
11 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00
12 1 0.01 -0.18 -0.08 0.00 -0.05 0.02 0.00 -0.05 0.03
13 1 0.08 0.71 -0.25 0.01 0.07 -0.02 -0.01 -0.11 0.04
14 6 -0.04 -0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.00
15 8 0.04 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00
16 1 -0.09 -0.54 -0.25 -0.01 -0.03 -0.01 0.02 0.07 0.03
17 78 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
18 1 0.00 0.00 0.00 0.04 -0.03 0.00 0.01 -0.01 0.00
19 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 -- 1314.1279 1421.6628 1475.4447
Red. masses -- 2.8561 1.7050 1.0764
Frc consts -- 2.9060 2.0304 1.3806
IR Inten -- 251.5415 64.9804 17.5784
1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
2 1 0.04 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00
3 1 0.05 -0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00
4 1 0.03 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00
5 7 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00
6 1 -0.02 0.05 0.04 -0.03 0.01 0.03 -0.01 0.00 0.01
7 1 0.01 0.05 0.01 -0.02 0.04 0.00 0.00 0.02 0.00
8 1 -0.03 0.02 0.07 0.01 0.00 0.03 0.00 0.00 0.02
9 8 -0.16 0.00 -0.09 0.05 0.00 0.03 0.00 0.00 0.00
10 6 0.18 -0.08 0.27 -0.08 0.04 -0.09 0.01 0.00 0.00
11 8 0.05 0.04 -0.05 0.01 0.00 0.01 0.00 0.00 0.00
12 1 0.09 0.70 -0.54 0.08 0.45 -0.20 -0.32 0.42 0.50
13 1 -0.06 0.06 -0.11 -0.07 0.54 -0.31 0.48 0.26 0.41
14 6 -0.02 -0.02 0.01 0.02 -0.12 0.15 -0.01 -0.04 -0.06
15 8 -0.02 -0.03 -0.02 -0.01 -0.03 -0.06 -0.01 -0.01 -0.01
16 1 0.01 0.10 0.04 0.10 0.49 0.21 0.00 0.03 0.01
17 78 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
18 1 -0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00
19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
37 38 39
A A A
Frequencies -- 1614.4869 1620.7441 1649.7402
Red. masses -- 1.0548 1.0528 1.0587
Frc consts -- 1.6199 1.6293 1.6977
IR Inten -- 20.1497 12.0934 13.3430
1 7 -0.02 -0.05 -0.01 0.00 0.01 0.00 -0.02 0.02 -0.06
2 1 -0.21 -0.15 0.12 0.07 0.02 0.01 0.31 -0.16 0.69
3 1 0.34 0.43 0.40 -0.08 -0.08 -0.08 -0.17 0.32 0.20
4 1 0.09 0.54 -0.32 -0.01 -0.15 0.07 0.20 -0.42 -0.07
5 7 -0.01 0.00 -0.01 -0.03 0.00 -0.05 0.01 0.00 0.00
6 1 -0.01 -0.06 -0.04 -0.08 -0.30 -0.12 -0.04 -0.02 0.05
7 1 0.11 0.09 0.05 0.41 0.38 0.19 -0.07 -0.01 -0.03
8 1 0.01 -0.02 0.15 0.09 -0.11 0.68 0.02 -0.01 -0.03
9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
10 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00
11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
12 1 0.00 -0.01 0.00 0.01 -0.02 0.00 0.00 0.00 0.00
13 1 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00
14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
16 1 0.00 0.00 0.00 -0.01 -0.02 -0.01 0.00 0.00 0.00
17 78 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
18 1 -0.01 0.01 0.00 0.01 0.00 0.00 0.00 -0.01 -0.01
19 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 -- 1665.6761 1713.6334 3019.4070
Red. masses -- 1.0612 11.0562 1.0605
Frc consts -- 1.7346 19.1289 5.6966
IR Inten -- 31.5672 515.7290 25.6431
1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
2 1 0.03 -0.01 0.06 0.00 -0.01 0.01 0.00 0.00 0.00
3 1 -0.02 0.02 0.01 0.01 0.02 0.01 0.00 0.00 0.00
4 1 0.02 -0.05 0.00 0.01 0.01 -0.01 0.00 0.00 0.00
5 7 -0.04 -0.04 0.02 0.01 0.01 0.00 0.00 0.00 0.00
6 1 0.47 0.40 -0.46 -0.07 -0.06 0.07 0.01 0.00 0.01
7 1 0.47 -0.07 0.19 -0.11 -0.06 -0.05 0.00 0.00 0.00
8 1 -0.29 0.21 -0.09 0.04 -0.03 -0.05 0.00 0.00 0.00
9 8 0.00 0.00 0.00 -0.06 -0.01 0.00 0.00 0.00 0.00
10 6 0.01 0.00 -0.01 0.64 0.33 -0.27 0.00 0.00 0.00
11 8 -0.01 0.00 0.00 -0.39 -0.21 0.18 0.00 0.00 0.00
12 1 0.00 0.01 0.00 0.09 0.23 -0.24 -0.38 -0.06 -0.15
13 1 0.01 0.01 0.00 0.01 -0.09 0.09 0.67 -0.28 -0.54
14 6 0.00 0.00 0.00 -0.04 -0.03 0.04 -0.02 0.03 0.06
15 8 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00
16 1 0.02 0.04 0.02 0.00 0.01 0.01 0.00 0.01 0.00
17 78 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
18 1 0.00 0.00 0.00 -0.01 0.02 0.01 0.00 0.00 0.00
19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
43 44 45
A A A
Frequencies -- 3107.8827 3289.5162 3296.1792
Red. masses -- 1.1043 1.0511 1.0477
Frc consts -- 6.2843 6.7014 6.7067
IR Inten -- 34.6249 183.5179 47.9022
1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.05 -0.02
2 1 0.00 0.00 0.00 0.00 0.02 0.01 -0.20 0.86 0.29
3 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.16 0.20
4 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 -0.07 -0.18
5 7 0.00 0.00 0.00 -0.05 0.03 -0.02 0.00 0.00 0.00
6 1 0.00 0.00 0.00 0.73 -0.26 0.54 -0.01 0.00 -0.01
7 1 0.00 0.00 0.00 0.07 0.05 -0.22 0.00 0.00 0.00
8 1 0.00 0.00 0.00 -0.16 -0.17 0.00 0.00 0.00 0.00
9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
12 1 0.82 0.14 0.37 0.00 0.01 0.00 0.00 0.00 0.00
13 1 0.28 -0.12 -0.25 -0.01 0.01 0.01 0.00 0.00 0.00
14 6 -0.09 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00
15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
16 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00
17 78 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00
19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
46 47 48
A A A
Frequencies -- 3470.2410 3475.8936 3534.1661
Red. masses -- 1.0696 1.0693 1.0915
Frc consts -- 7.5894 7.6114 8.0327
IR Inten -- 42.4807 17.4977 20.1312
1 7 0.00 0.00 0.00 0.03 0.06 0.00 -0.03 0.02 -0.07
2 1 0.00 0.01 0.01 0.09 -0.30 -0.11 -0.01 0.00 -0.02
3 1 0.00 0.02 -0.03 -0.03 -0.41 0.52 -0.05 -0.45 0.54
4 1 0.02 0.01 0.02 -0.44 -0.16 -0.47 0.47 0.20 0.49
5 7 -0.02 -0.01 -0.07 0.00 0.00 0.00 0.00 0.00 0.00
6 1 0.23 -0.09 0.15 0.01 0.00 0.01 0.00 0.00 0.00
7 1 -0.28 -0.15 0.78 -0.02 -0.01 0.04 0.00 0.00 0.00
8 1 0.30 0.34 0.00 0.01 0.01 0.00 0.00 0.00 0.00
9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
12 1 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
17 78 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
49 50 51
A A A
Frequencies -- 3543.6785 3768.9439 3780.2249
Red. masses -- 1.0891 1.0669 1.0668
Frc consts -- 8.0576 8.9296 8.9817
IR Inten -- 12.4571 24.0440 28.4835
1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
2 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00
3 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00
4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
5 7 -0.06 -0.05 0.03 0.00 0.00 0.00 0.00 0.00 0.00
6 1 0.05 -0.04 0.05 0.00 0.00 0.00 0.00 0.00 0.00
7 1 0.15 0.07 -0.46 0.00 0.00 0.00 0.00 0.00 0.00
8 1 0.58 0.65 0.02 0.00 0.00 0.00 0.00 0.00 0.00
9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
12 1 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
15 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.03 -0.05
16 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.16 -0.48 0.86
17 78 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
18 1 0.00 0.00 0.00 0.49 0.73 -0.47 0.00 0.00 0.00
19 8 0.00 0.00 0.00 -0.03 -0.05 0.03 0.00 0.00 0.00
-------------------
- Thermochemistry -
-------------------
Temperature 298.150 Kelvin. Pressure 1.00000 Atm.
Atom 1 has atomic number 7 and mass 14.00307
Molecular mass: 321.02886 amu.
Principal axes and moments of inertia in atomic units:
1 2 3
Eigenvalues -- 1011.545092584.912672954.49644
X 0.99995 -0.00723 0.00676
Y 0.00703 0.99957 0.02849
Z -0.00696 -0.02844 0.99957
This molecule is an asymmetric top.
Rotational symmetry number 1.
Warning -- assumption of classical behavior for rotation
may cause significant error
Rotational temperatures (Kelvin) 0.08563 0.03351 0.02932
Zero-point vibrational energy 388164.7 (Joules/Mol)
92.77358 (Kcal/Mol)
Warning -- explicit consideration of 19 degrees of freedom as
vibrations may cause significant error
Vibrational temperatures: 62.85 71.59 142.05 177.75 230.93
(Kelvin) 255.70 271.00 288.00 296.59 320.17
341.87 365.49 391.28 404.40 516.41
641.30 673.38 698.16 834.83 928.26
1064.99 1071.68 1093.15 1126.61 1150.75
1308.61 1364.15 1430.80 1457.86 1729.57
1763.98 1786.41 1830.77 1890.73 2045.45
2122.83 2322.88 2331.89 2373.61 2396.53
2465.53 4344.25 4471.54 4732.87 4742.46
4992.90 5001.03 5084.87 5098.56 5422.66
5438.89
Zero-point correction= 0.147844 (Hartree/Particle)

Thermal correction to Energy= 0.161234
Thermal correction to Enthalpy= 0.162178
Thermal correction to Gibbs Free Energy= 0.107030
Sum of electronic and zero-point Energies= -611.962152
Sum of electronic and thermal Energies= -611.948763
Sum of electronic and thermal Enthalpies= -611.947819
Sum of electronic and thermal Free Energies= -612.002967
E (Thermal) CV S
KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin
Total 101.176 45.903 116.069
Electronic 0.000 0.000 0.000
Translational 0.889 2.981 43.195
Rotational 0.889 2.981 30.425
Vibrational 99.398 39.941 42.449
Vibration 1 0.595 1.980 5.085
Vibration 2 0.595 1.978 4.827
Vibration 3 0.604 1.950 3.479
Vibration 4 0.610 1.929 3.044
Vibration 5 0.622 1.891 2.544
Vibration 6 0.628 1.870 2.352
Vibration 7 0.633 1.856 2.244
Vibration 8 0.638 1.840 2.132
Vibration 9 0.641 1.831 2.078
Vibration 10 0.648 1.807 1.938
Vibration 11 0.656 1.783 1.821
Vibration 12 0.665 1.756 1.702
Vibration 13 0.675 1.725 1.584
Vibration 14 0.681 1.709 1.527
Vibration 15 0.734 1.557 1.127
Vibration 16 0.805 1.370 0.809
Vibration 17 0.825 1.321 0.743
Vibration 18 0.841 1.283 0.696
Vibration 19 0.937 1.074 0.485
Q Log10(Q) Ln(Q)
Total Bot 0.588671D-49 -49.230128 -113.356558
Total V=0 0.593334D+19 18.773299 43.227119
Vib (Bot) 0.261696D-63 -63.582203 -146.403432
Vib (Bot) 1 0.473510D+01 0.675329 1.555002
Vib (Bot) 2 0.415460D+01 0.618529 1.424217
Vib (Bot) 3 0.207926D+01 0.317908 0.732011
Vib (Bot) 4 0.165274D+01 0.218204 0.502434
Vib (Bot) 5 0.125935D+01 0.100147 0.230598
Vib (Bot) 6 0.113102D+01 0.053471 0.123122
Vib (Bot) 7 0.106322D+01 0.026621 0.061298
Vib (Bot) 8 0.996052D+00 -0.001718 -0.003956
Vib (Bot) 9 0.964961D+00 -0.015490 -0.035667
Vib (Bot) 10 0.887947D+00 -0.051613 -0.118843
Vib (Bot) 11 0.826106D+00 -0.082964 -0.191033
Vib (Bot) 12 0.766837D+00 -0.115297 -0.265482
Vib (Bot) 13 0.709924D+00 -0.148788 -0.342597
Vib (Bot) 14 0.683651D+00 -0.165165 -0.380307
Vib (Bot) 15 0.511029D+00 -0.291554 -0.671328
Vib (Bot) 16 0.386066D+00 -0.413338 -0.951746
Vib (Bot) 17 0.360995D+00 -0.442499 -1.018892
Vib (Bot) 18 0.343112D+00 -0.464564 -1.069698
Vib (Bot) 19 0.262560D+00 -0.580772 -1.337277
Vib (V=0) 0.263769D+05 4.421224 10.180245
Vib (V=0) 1 0.526142D+01 0.721103 1.660402
Vib (V=0) 2 0.468458D+01 0.670671 1.544276
Vib (V=0) 3 0.263853D+01 0.421362 0.970222
Vib (V=0) 4 0.222672D+01 0.347665 0.800528
Vib (V=0) 5 0.185498D+01 0.268339 0.617874
Vib (V=0) 6 0.173661D+01 0.239703 0.551937
Vib (V=0) 7 0.167492D+01 0.223993 0.515763
Vib (V=0) 8 0.161450D+01 0.208039 0.479028
Vib (V=0) 9 0.158681D+01 0.200524 0.461724
Vib (V=0) 10 0.151904D+01 0.181570 0.418081
Vib (V=0) 11 0.146563D+01 0.166026 0.382288
Vib (V=0) 12 0.141544D+01 0.150893 0.347443
Vib (V=0) 13 0.136833D+01 0.136190 0.313589
Vib (V=0) 14 0.134698D+01 0.129362 0.297867
Vib (V=0) 15 0.121495D+01 0.084558 0.194702
Vib (V=0) 16 0.113170D+01 0.053732 0.123723
Vib (V=0) 17 0.111670D+01 0.047936 0.110377
Vib (V=0) 18 0.110640D+01 0.043914 0.101115
Vib (V=0) 19 0.106475D+01 0.027246 0.062736
Electronic 0.100000D+01 0.000000 0.000000
Translational 0.226085D+09 8.354271 19.236421
Rotational 0.994956D+06 5.997804 13.810453
-------------------------------------------------------------------
Number Number X Y Z
-------------------------------------------------------------------
1 7 -0.000006039 0.000007095 0.000003148
2 1 0.000016922 0.000015901 -0.000011576
3 1 0.000022850 0.000009199 0.000003040
4 1 0.000021735 -0.000000443 0.000005379
5 7 0.000008745 -0.000035300 -0.000002156
6 1 0.000002719 -0.000002676 0.000024938
7 1 0.000001234 -0.000014331 0.000011482
8 1 0.000027866 -0.000010514 0.000014338
9 8 -0.000013867 -0.000015033 0.000005753
10 6 -0.000021313 0.000011734 0.000004668
11 8 -0.000026680 -0.000010604 -0.000001979
12 1 -0.000008584 0.000005048 0.000000459
13 1 0.000000046 0.000017032 -0.000010775
14 6 -0.000024995 -0.000005902 0.000002316
15 8 0.000006847 0.000006116 -0.000013789
16 1 0.000011296 0.000001944 -0.000002695
17 78 0.000022285 -0.000002955 -0.000008500
18 1 -0.000011249 0.000014114 -0.000017155
19 8 -0.000029819 0.000009574 -0.000006897
-------------------------------------------------------------------
Berny optimization.
Second derivative matrix not updated -- analytic derivatives used.
ITU= 0
Eigenvalues --- 0.00058 0.00065 0.00096 0.00149 0.00221
Eigenvalues --- 0.00264 0.01015 0.02185 0.03184 0.03694
Eigenvalues --- 0.04344 0.04525 0.04938 0.05707 0.06163
Eigenvalues --- 0.07264 0.07354 0.07456 0.08556 0.08930
Eigenvalues --- 0.09096 0.09268 0.09558 0.10305 0.11300
Eigenvalues --- 0.12108 0.12593 0.13264 0.14036 0.15341
Eigenvalues --- 0.16395 0.17719 0.19681 0.20938 0.23548
Eigenvalues --- 0.24380 0.27716 0.31163 0.33387 0.34589
Eigenvalues --- 0.39275 0.39603 0.41328 0.43395 0.43763
Eigenvalues --- 0.43836 0.44377 0.51038 0.51397 0.69602
Angle between quadratic step and forces= 80.15 degrees.
Linear search not attempted -- first point.
R1 1.95138 -0.00001 0.00000 -0.00003 -0.00003 1.95135
R2 1.92860 -0.00001 0.00000 -0.00002 -0.00002 1.92858
R3 1.92839 0.00000 0.00000 0.00000 0.00000 1.92839
R4 3.89529 0.00000 0.00000 0.00005 0.00005 3.89533
R5 1.95045 -0.00002 0.00000 -0.00005 -0.00005 1.95040
R6 1.93185 -0.00001 0.00000 0.00000 0.00000 1.93185
R7 1.92526 0.00001 0.00000 0.00002 0.00002 1.92528
R8 3.94760 0.00000 0.00000 0.00002 0.00002 3.94762
R9 2.49452 -0.00001 0.00000 -0.00001 -0.00001 2.49451
R10 3.80295 -0.00001 0.00000 -0.00004 -0.00004 3.80291
R11 2.31742 0.00000 0.00000 0.00001 0.00001 2.31743
R12 2.89812 0.00001 0.00000 0.00003 0.00003 2.89816
R13 2.07225 0.00000 0.00000 -0.00001 -0.00001 2.07224
R14 2.08096 0.00000 0.00000 -0.00002 -0.00002 2.08095
R15 2.74919 0.00002 0.00000 0.00009 0.00009 2.74928
R16 1.82761 0.00000 0.00000 0.00000 0.00000 1.82761
R17 3.75305 0.00001 0.00000 0.00009 0.00009 3.75314
R18 1.83055 -0.00001 0.00000 -0.00001 -0.00001 1.83054
A1 1.89994 0.00000 0.00000 0.00004 0.00004 1.89997
A2 1.89568 0.00000 0.00000 0.00001 0.00001 1.89570
A3 1.70974 0.00000 0.00000 -0.00003 -0.00003 1.70971
A4 1.89303 0.00000 0.00000 0.00003 0.00003 1.89306
A5 2.02564 0.00000 0.00000 0.00012 0.00012 2.02577
A6 2.02524 -0.00001 0.00000 -0.00018 -0.00018 2.02507
A7 1.87036 0.00000 0.00000 -0.00005 -0.00005 1.87031
A8 1.90862 0.00000 0.00000 0.00004 0.00004 1.90866
A9 1.81416 -0.00001 0.00000 0.00001 0.00001 1.81417
A10 1.88294 -0.00001 0.00000 -0.00005 -0.00005 1.88289
A11 1.88691 0.00000 0.00000 -0.00014 -0.00014 1.88677
A12 2.08999 0.00001 0.00000 0.00018 0.00018 2.09017
A13 2.19336 0.00000 0.00000 -0.00019 -0.00019 2.19317
A14 2.13364 -0.00001 0.00000 -0.00002 -0.00002 2.13362
A15 2.05987 0.00002 0.00000 0.00003 0.00003 2.05990
A16 2.08964 -0.00001 0.00000 -0.00001 -0.00001 2.08963
A17 1.88175 -0.00001 0.00000 -0.00009 -0.00009 1.88166
A18 1.91978 0.00000 0.00000 0.00013 0.00013 1.91991
A19 1.89072 0.00002 0.00000 -0.00007 -0.00007 1.89065
A20 1.94017 0.00001 0.00000 0.00009 0.00009 1.94026
A21 1.91077 0.00000 0.00000 0.00000 0.00000 1.91077
A22 1.91962 -0.00001 0.00000 -0.00007 -0.00007 1.91955
A23 1.87510 0.00000 0.00000 0.00002 0.00002 1.87512
A24 1.82120 0.00001 0.00000 0.00019 0.00019 1.82139
A25 3.00263 -0.00001 0.00000 -0.00011 -0.00011 3.00252
A26 1.35311 -0.00001 0.00000 -0.00006 -0.00006 1.35305
A27 1.43724 0.00000 0.00000 -0.00011 -0.00011 1.43713
A28 1.67578 0.00000 0.00000 0.00000 0.00000 1.67578
A29 1.89374 -0.00002 0.00000 -0.00015 -0.00015 1.89359
A30 3.17431 0.00000 0.00000 0.00013 0.00013 3.17444
A31 3.08942 0.00000 0.00000 -0.00018 -0.00018 3.08924
D1 -3.10109 0.00000 0.00000 -0.00026 -0.00026 -3.10135
D2 -0.53962 0.00000 0.00000 -0.00046 -0.00046 -0.54008
D3 0.09268 0.00000 0.00000 -0.00008 -0.00008 0.09259
D4 1.16492 0.00000 0.00000 -0.00034 -0.00034 1.16458
D5 -2.55680 0.00000 0.00000 -0.00054 -0.00054 -2.55733
D6 -1.92450 0.00000 0.00000 -0.00016 -0.00016 -1.92466
D7 -1.08908 0.00000 0.00000 -0.00033 -0.00033 -1.08941
D8 1.47240 0.00000 0.00000 -0.00053 -0.00053 1.47186
D9 2.10469 0.00000 0.00000 -0.00015 -0.00015 2.10453
D10 -2.05363 0.00000 0.00000 0.00088 0.00088 -2.05274
D11 1.16465 0.00001 0.00000 0.00097 0.00097 1.16562
D12 2.24602 0.00000 0.00000 0.00099 0.00099 2.24701
D13 -0.81889 0.00000 0.00000 0.00108 0.00108 -0.81782
D14 0.08195 0.00000 0.00000 0.00105 0.00105 0.08300
D15 -2.98296 0.00001 0.00000 0.00113 0.00113 -2.98183
D16 1.57032 0.00000 0.00000 0.00085 0.00085 1.57117
D17 -0.40338 0.00000 0.00000 0.00100 0.00100 -0.40238
D18 -2.59047 0.00000 0.00000 0.00099 0.00099 -2.58948
D19 -2.97018 0.00000 0.00000 -0.00069 -0.00069 -2.97087
D20 0.17954 0.00000 0.00000 -0.00066 -0.00066 0.17888
D21 2.13494 -0.00001 0.00000 0.00056 0.00056 2.13551
D22 -1.57210 0.00000 0.00000 0.00039 0.00039 -1.57172
D23 1.51592 -0.00001 0.00000 0.00020 0.00020 1.51612
D24 -3.02941 0.00001 0.00000 0.00094 0.00094 -3.02847
D25 -0.91119 0.00000 0.00000 0.00108 0.00108 -0.91011
D26 1.18750 0.00001 0.00000 0.00102 0.00102 1.18852
D27 0.12011 0.00000 0.00000 0.00097 0.00097 0.12107
D28 2.23832 0.00000 0.00000 0.00110 0.00110 2.23943
D29 -1.94617 0.00000 0.00000 0.00105 0.00105 -1.94512
D30 3.00767 -0.00001 0.00000 -0.00139 -0.00139 3.00628
D31 0.95992 0.00000 0.00000 -0.00124 -0.00124 0.95868
D32 -1.17672 0.00000 0.00000 -0.00132 -0.00132 -1.17804
D33 -2.63628 0.00000 0.00000 0.00006 0.00006 -2.63622
D34 0.42291 0.00000 0.00000 -0.00005 -0.00005 0.42286
RMS Force 0.000007 0.000300 YES
RMS Displacement 0.000604 0.001200 YES
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Spring appears, and we are once more children.

-- Anonymous
Job cpu time: 0 days 1 hours 2 minutes 34.2 seconds.
File lengths (MBytes): RWF= 197 Int= 0 D2E= 0 Chk= 9 Scr=
1
Normal termination of Gaussian 09 at Sat May 29 20:48:35 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.

**** Warning!!: The largest alpha MO coefficient is 0.31910700D+02

1 Symmetry operations used in ECPInt.

Population analysis using the SCF density.

Zero-point correction= 0.147844 (Hartree/Particle)

Spring appears, and we are once more children.

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