CCL:G: REPLY TO Johannes Poms severe error message 2070 - input/error
log
- From: "Enrico D Ortenzio"
<enrico.dortenzio(_)hotmail.it>
- Subject: CCL:G: REPLY TO Johannes Poms severe error message 2070 -
input/error log
- Date: Fri, 30 Dec 2011 09:12:12 -0500
Sent to CCL by: "Enrico D Ortenzio" [enrico.dortenzio]^[hotmail.it]
Entering Link 1 = C:\G03W\l1.exe PID= 2392.
Copyright (c) 1988,1990,1992,1993,1995,1998,2003, Gaussian, Inc.
All Rights Reserved.
This is the Gaussian(R) 03 program. It is based on the
the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),
the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
University), and the Gaussian 82(TM) system (copyright 1983,
Carnegie Mellon University). Gaussian is a federally registered
trademark of Gaussian, Inc.
This software contains proprietary and confidential information,
including trade secrets, belonging to Gaussian, Inc.
This software is provided under written license and may be
used, copied, transmitted, or stored only in accord with that
written license.
The following legend is applicable only to US Government
contracts under DFARS:
RESTRICTED RIGHTS LEGEND
Use, duplication or disclosure by the US Government is subject
to restrictions as set forth in subparagraph (c)(1)(ii) of the
Rights in Technical Data and Computer Software clause at DFARS
252.227-7013.
Gaussian, Inc.
Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA
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 subparagraph (c) of the
Commercial Computer Software - Restricted Rights clause at FAR
52.227-19.
Gaussian, Inc.
Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA
---------------------------------------------------------------
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 03, Revision B.01,
M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria,
M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven,
K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi,
V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega,
G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota,
R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao,
H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross,
C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev,
A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala,
K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg,
V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain,
O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari,
J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford,
J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz,
I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham,
C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill,
B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople,
Gaussian, Inc., Pittsburgh PA, 2003.
*********************************************
Gaussian 03: x86-Win32-G03RevB.01 3-Mar-2003
30-Dec-2011
*********************************************
%chk=C:\Users\Enrico D\Desktop\Gaussian\Results\iRIDIUM OLED1.chk
Default route: MaxDisk=4gb
-----------------------------------
# opt b3lyp/3-21g geom=connectivity
-----------------------------------
1/14=-1,18=20,26=3,38=1,57=2/1,3;
2/9=110,17=6,18=5,40=1/2;
3/5=5,11=2,16=1,25=1,30=1,74=-5/1,2,3;
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=20/3(1);
99//99;
2/9=110/2;
3/5=5,11=2,16=1,25=1,30=1,74=-5/1,2,3;
4/5=5,16=3/1;
5/5=2,38=5/2;
7//1,2,3,16;
1/14=-1,18=20/3(-5);
2/9=110/2;
6/7=2,8=2,9=2,10=2,19=2,28=1/1;
99/9=1/99;
----------------
iRIDIUM OLED.mol
----------------
Symbolic Z-matrix:
Charge = 0 Multiplicity = 1
C -5.3806 2.6323 -1.9424
C -5.0324 1.5169 -1.2458
C -3.5598 1.0948 -1.221
C -2.6222 1.7957 -1.9066
C -2.9988 3.0666 -2.6769
C -4.3005 3.4627 -2.6872
C -3.0125 -0.1194 -0.4335
C -3.7516 -0.9662 0.3189
C -3.018 -2.099 1.0668
C -1.6673 -2.1971 0.9585
C -0.9071 -1.1922 0.0749
N -1.5692 -0.283 -0.5554
C -1.6034 3.4927 -0.5875
C -2.4835 -1.4536 -2.759
N -0.6297 2.6399 -0.7019
C 0.648 2.8509 -0.0432
C 0.9131 3.9638 0.6714
C -0.1967 5.0191 0.8168
C -1.398 4.7882 0.23
C -2.9235 -2.3121 -3.7166
C -2.3584 -2.2239 -5.1545
C -1.4177 -1.2904 -5.4625
C -0.9371 -0.3301 -4.3637
C -1.4359 -0.3895 -3.1227
C 1.6077 1.6899 -0.2413
C 0.1143 0.7455 -4.5487
C 0.7753 0.985 -5.702
C 1.8606 2.0715 -5.7009
C 2.1046 2.7522 -4.5538
C 1.2782 2.4254 -3.2838
N 0.3631 1.5009 -3.3292
C 1.9577 -0.5534 -1.2793
C 1.1158 0.7065 -1.0171
C 3.194 -0.658 -0.7151
C 3.7517 0.4846 0.1653
C 3.0064 1.599 0.3812
Ir -0.764 0.995 -1.7816
H -6.4052 2.9376 -1.9769
H -5.7724 0.9449 -0.7241
H -2.2524 3.6305 -3.1929
H -4.5819 4.35 -3.213
H -4.8122 -0.8543 0.3924
H -3.5633 -2.7945 1.664
H -1.1363 -2.9652 1.4801
H 0.1587 -1.2457 -0.0217
H -2.5438 3.3019 -1.0613
H -2.8668 -1.516 -1.7617
H 1.8712 4.112 1.1266
H -0.0262 5.9172 1.3739
H -2.1965 5.4957 0.3319
H -3.661 -3.0499 -3.4775
H -2.7108 -2.8947 -5.9079
H -1.0189 -1.2296 -6.4552
H 0.5501 0.4312 -6.5926
H 2.4161 2.2856 -6.5886
H 2.8611 3.5083 -4.5265
H 1.4598 2.9586 -2.3778
H 1.5784 -1.3403 -1.8977
H 3.7829 -1.5386 -0.8807
H 4.7258 0.3981 0.6037
H 3.3872 2.3995 0.9821
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Initialization pass.
----------------------------
! Initial Parameters !
! (Angstroms and Degrees) !
-------------------------- ----------------------
----
! Name Definition Value Derivative Info.
!
----------------------------------------------------------------------------
----
! R1 R(1,2) 1.3604 estimate D2E/DX2
!
! R2 R(1,6) 1.5527 estimate D2E/DX2
!
! R3 R(1,38) 1.0697 estimate D2E/DX2
!
! R4 R(2,3) 1.5321 estimate D2E/DX2
!
! R5 R(2,39) 1.071 estimate D2E/DX2
!
! R6 R(3,4) 1.3566 estimate D2E/DX2
!
! R7 R(3,7) 1.5472 estimate D2E/DX2
!
! R8 R(4,5) 1.5331 estimate D2E/DX2
!
! R9 R(4,37) 2.0272 estimate D2E/DX2
!
! R10 R(5,6) 1.3607 estimate D2E/DX2
!
! R11 R(5,40) 1.0683 estimate D2E/DX2
!
! R12 R(5,46) 1.6949 estimate D2E/DX2
!
! R13 R(6,41) 1.0691 estimate D2E/DX2
!
! R14 R(7,8) 1.3526 estimate D2E/DX2
!
! R15 R(7,12) 1.4576 estimate D2E/DX2
!
! R16 R(7,47) 1.9328 estimate D2E/DX2
!
! R17 R(8,9) 1.543 estimate D2E/DX2
!
! R18 R(8,42) 1.069 estimate D2E/DX2
!
! R19 R(9,10) 1.3586 estimate D2E/DX2
!
! R20 R(9,43) 1.0666 estimate D2E/DX2
!
! R21 R(10,11) 1.539 estimate D2E/DX2
!
! R22 R(10,44) 1.0696 estimate D2E/DX2
!
! R23 R(11,12) 1.2893 estimate D2E/DX2
!
! R24 R(11,45) 1.0715 estimate D2E/DX2
!
! R25 R(12,37) 1.9456 estimate D2E/DX2
!
! R26 R(13,15) 1.2994 estimate D2E/DX2
!
! R27 R(13,19) 1.5456 estimate D2E/DX2
!
! R28 R(13,46) 1.0702 estimate D2E/DX2
!
! R29 R(14,20) 1.3593 estimate D2E/DX2
!
! R30 R(14,24) 1.5369 estimate D2E/DX2
!
! R31 R(14,47) 1.0702 estimate D2E/DX2
!
! R32 R(15,16) 1.4529 estimate D2E/DX2
!
! R33 R(15,37) 1.9722 estimate D2E/DX2
!
! R34 R(16,17) 1.3489 estimate D2E/DX2
!
! R35 R(16,25) 1.5193 estimate D2E/DX2
!
! R36 R(17,18) 1.5383 estimate D2E/DX2
!
! R37 R(17,48) 1.071 estimate D2E/DX2
!
! R38 R(18,19) 1.3568 estimate D2E/DX2
!
! R39 R(18,49) 1.0705 estimate D2E/DX2
!
! R40 R(19,50) 1.0717 estimate D2E/DX2
!
! R41 R(20,21) 1.5475 estimate D2E/DX2
!
! R42 R(20,51) 1.0702 estimate D2E/DX2
!
! R43 R(21,22) 1.3606 estimate D2E/DX2
!
! R44 R(21,52) 1.0685 estimate D2E/DX2
!
! R45 R(22,23) 1.5364 estimate D2E/DX2
!
! R46 R(22,53) 1.0715 estimate D2E/DX2
!
! R47 R(23,24) 1.3388 estimate D2E/DX2
!
! R48 R(23,26) 1.5154 estimate D2E/DX2
!
! R49 R(24,37) 2.0413 estimate D2E/DX2
!
! R50 R(25,33) 1.3457 estimate D2E/DX2
!
! R51 R(25,36) 1.5337 estimate D2E/DX2
!
! R52 R(26,27) 1.3507 estimate D2E/DX2
!
! R53 R(26,31) 1.4559 estimate D2E/DX2
!
! R54 R(27,28) 1.5357 estimate D2E/DX2
!
! R55 R(27,54) 1.0726 estimate D2E/DX2
!
! R56 R(28,29) 1.356 estimate D2E/DX2
!
! R57 R(28,55) 1.0688 estimate D2E/DX2
!
! R58 R(29,30) 1.55 estimate D2E/DX2
!
! R59 R(29,56) 1.0699 estimate D2E/DX2
!
! R60 R(30,31) 1.3016 estimate D2E/DX2
!
! R61 R(30,57) 1.0668 estimate D2E/DX2
!
! R62 R(31,37) 1.9802 estimate D2E/DX2
!
! R63 R(32,33) 1.5378 estimate D2E/DX2
!
! R64 R(32,34) 1.363 estimate D2E/DX2
!
! R65 R(32,58) 1.0703 estimate D2E/DX2
!
! R66 R(33,37) 2.0497 estimate D2E/DX2
!
! R67 R(34,35) 1.5465 estimate D2E/DX2
!
! R68 R(34,59) 1.0722 estimate D2E/DX2
!
! R69 R(35,36) 1.3579 estimate D2E/DX2
!
! R70 R(35,60) 1.0717 estimate D2E/DX2
!
! R71 R(36,61) 1.0709 estimate D2E/DX2
!
! A1 A(2,1,6) 120.4028 estimate D2E/DX2
!
! A2 A(2,1,38) 119.7164 estimate D2E/DX2
!
! A3 A(6,1,38) 119.8808 estimate D2E/DX2
!
! A4 A(1,2,3) 118.6984 estimate D2E/DX2
!
! A5 A(1,2,39) 120.6975 estimate D2E/DX2
!
! A6 A(3,2,39) 120.6041 estimate D2E/DX2
!
! A7 A(2,3,4) 120.9153 estimate D2E/DX2
!
! A8 A(2,3,7) 124.3625 estimate D2E/DX2
!
! A9 A(4,3,7) 114.7205 estimate D2E/DX2
!
! A10 A(3,4,5) 120.8268 estimate D2E/DX2
!
! A11 A(3,4,37) 113.4707 estimate D2E/DX2
!
! A12 A(5,4,37) 125.702 estimate D2E/DX2
!
! A13 A(4,5,6) 118.6936 estimate D2E/DX2
!
! A14 A(4,5,40) 120.5715 estimate D2E/DX2
!
! A15 A(6,5,40) 120.7347 estimate D2E/DX2
!
! A16 A(1,6,5) 120.4083 estimate D2E/DX2
!
! A17 A(1,6,41) 119.7809 estimate D2E/DX2
!
! A18 A(5,6,41) 119.8107 estimate D2E/DX2
!
! A19 A(3,7,8) 125.5309 estimate D2E/DX2
!
! A20 A(3,7,12) 113.3131 estimate D2E/DX2
!
! A21 A(8,7,12) 121.1523 estimate D2E/DX2
!
! A22 A(7,8,9) 117.9999 estimate D2E/DX2
!
! A23 A(7,8,42) 120.9875 estimate D2E/DX2
!
! A24 A(9,8,42) 121.0126 estimate D2E/DX2
!
! A25 A(8,9,10) 119.1476 estimate D2E/DX2
!
! A26 A(8,9,43) 120.4666 estimate D2E/DX2
!
! A27 A(10,9,43) 120.3855 estimate D2E/DX2
!
! A28 A(9,10,11) 119.3219 estimate D2E/DX2
!
! A29 A(9,10,44) 120.4347 estimate D2E/DX2
!
! A30 A(11,10,44) 120.2434 estimate D2E/DX2
!
! A31 A(10,11,12) 119.1749 estimate D2E/DX2
!
! A32 A(10,11,45) 120.6965 estimate D2E/DX2
!
! A33 A(12,11,45) 120.1282 estimate D2E/DX2
!
! A34 A(7,12,11) 123.1438 estimate D2E/DX2
!
! A35 A(7,12,37) 112.8782 estimate D2E/DX2
!
! A36 A(11,12,37) 123.9731 estimate D2E/DX2
!
! A37 A(15,13,19) 119.8079 estimate D2E/DX2
!
! A38 A(15,13,46) 120.165 estimate D2E/DX2
!
! A39 A(19,13,46) 120.0265 estimate D2E/DX2
!
! A40 A(20,14,24) 119.421 estimate D2E/DX2
!
! A41 A(20,14,47) 120.2466 estimate D2E/DX2
!
! A42 A(24,14,47) 120.3318 estimate D2E/DX2
!
! A43 A(13,15,16) 121.5845 estimate D2E/DX2
!
! A44 A(13,15,37) 122.9947 estimate D2E/DX2
!
! A45 A(16,15,37) 115.4178 estimate D2E/DX2
!
! A46 A(15,16,17) 122.1973 estimate D2E/DX2
!
! A47 A(15,16,25) 112.6696 estimate D2E/DX2
!
! A48 A(17,16,25) 125.1292 estimate D2E/DX2
!
! A49 A(16,17,18) 118.3124 estimate D2E/DX2
!
! A50 A(16,17,48) 121.0061 estimate D2E/DX2
!
! A51 A(18,17,48) 120.6815 estimate D2E/DX2
!
! A52 A(17,18,19) 118.7603 estimate D2E/DX2
!
! A53 A(17,18,49) 120.6506 estimate D2E/DX2
!
! A54 A(19,18,49) 120.5887 estimate D2E/DX2
!
! A55 A(13,19,18) 119.2802 estimate D2E/DX2
!
! A56 A(13,19,50) 120.3064 estimate D2E/DX2
!
! A57 A(18,19,50) 120.4134 estimate D2E/DX2
!
! A58 A(14,20,21) 120.0268 estimate D2E/DX2
!
! A59 A(14,20,51) 120.0711 estimate D2E/DX2
!
! A60 A(21,20,51) 119.9022 estimate D2E/DX2
!
! A61 A(20,21,22) 120.1277 estimate D2E/DX2
!
! A62 A(20,21,52) 119.9297 estimate D2E/DX2
!
! A63 A(22,21,52) 119.9421 estimate D2E/DX2
!
! A64 A(21,22,23) 118.8954 estimate D2E/DX2
!
! A65 A(21,22,53) 120.3955 estimate D2E/DX2
!
! A66 A(23,22,53) 120.7089 estimate D2E/DX2
!
! A67 A(22,23,24) 121.2422 estimate D2E/DX2
!
! A68 A(22,23,26) 124.9835 estimate D2E/DX2
!
! A69 A(24,23,26) 113.7742 estimate D2E/DX2
!
! A70 A(14,24,23) 120.2671 estimate D2E/DX2
!
! A71 A(14,24,37) 122.5808 estimate D2E/DX2
!
! A72 A(23,24,37) 117.1464 estimate D2E/DX2
!
! A73 A(16,25,33) 113.7478 estimate D2E/DX2
!
! A74 A(16,25,36) 124.6431 estimate D2E/DX2
!
! A75 A(33,25,36) 121.6044 estimate D2E/DX2
!
! A76 A(23,26,27) 124.7231 estimate D2E/DX2
!
! A77 A(23,26,31) 112.6166 estimate D2E/DX2
!
! A78 A(27,26,31) 122.6545 estimate D2E/DX2
!
! A79 A(26,27,28) 118.0791 estimate D2E/DX2
!
! A80 A(26,27,54) 120.974 estimate D2E/DX2
!
! A81 A(28,27,54) 120.9468 estimate D2E/DX2
!
! A82 A(27,28,29) 118.877 estimate D2E/DX2
!
! A83 A(27,28,55) 120.5585 estimate D2E/DX2
!
! A84 A(29,28,55) 120.5642 estimate D2E/DX2
!
! A85 A(28,29,30) 119.4286 estimate D2E/DX2
!
! A86 A(28,29,56) 120.2363 estimate D2E/DX2
!
! A87 A(30,29,56) 120.335 estimate D2E/DX2
!
! A88 A(29,30,31) 119.7359 estimate D2E/DX2
!
! A89 A(29,30,57) 119.9793 estimate D2E/DX2
!
! A90 A(31,30,57) 120.2847 estimate D2E/DX2
!
! A91 A(26,31,30) 121.1905 estimate D2E/DX2
!
! A92 A(26,31,37) 115.1377 estimate D2E/DX2
!
! A93 A(30,31,37) 123.6666 estimate D2E/DX2
!
! A94 A(33,32,34) 119.2669 estimate D2E/DX2
!
! A95 A(33,32,58) 120.4544 estimate D2E/DX2
!
! A96 A(34,32,58) 120.2788 estimate D2E/DX2
!
! A97 A(25,33,32) 119.7939 estimate D2E/DX2
!
! A98 A(25,33,37) 116.5769 estimate D2E/DX2
!
! A99 A(32,33,37) 123.6281 estimate D2E/DX2
!
! A100 A(32,34,35) 120.4016 estimate D2E/DX2
!
! A101 A(32,34,59) 119.8201 estimate D2E/DX2
!
! A102 A(35,34,59) 119.7781 estimate D2E/DX2
!
! A103 A(34,35,36) 119.9281 estimate D2E/DX2
!
! A104 A(34,35,60) 120.0676 estimate D2E/DX2
!
! A105 A(36,35,60) 120.0042 estimate D2E/DX2
!
! A106 A(25,36,35) 118.99 estimate D2E/DX2
!
! A107 A(25,36,61) 120.5127 estimate D2E/DX2
!
! A108 A(35,36,61) 120.4961 estimate D2E/DX2
!
! A109 A(4,37,12) 85.3513 estimate D2E/DX2
!
! A110 A(4,37,15) 76.5114 estimate D2E/DX2
!
! A111 A(4,37,24) 85.7372 estimate D2E/DX2
!
! A112 A(4,37,31) 111.8774 estimate D2E/DX2
!
! A113 A(4,37,33) 156.8132 estimate D2E/DX2
!
! A114 A(12,37,15) 103.3567 estimate D2E/DX2
!
! A115 A(12,37,24) 80.3468 estimate D2E/DX2
!
! A116 A(12,37,31) 153.6289 estimate D2E/DX2
!
! A117 A(12,37,33) 92.9824 estimate D2E/DX2
!
! A118 A(15,37,24) 161.4038 estimate D2E/DX2
!
! A119 A(15,37,31) 100.1379 estimate D2E/DX2
!
! A120 A(15,37,33) 81.4165 estimate D2E/DX2
!
! A121 A(24,37,31) 81.2091 estimate D2E/DX2
!
! A122 A(24,37,33) 116.8366 estimate D2E/DX2
!
! A123 A(31,37,33) 78.7821 estimate D2E/DX2
!
! D1 D(6,1,2,3) -0.4324 estimate D2E/DX2
!
! D2 D(6,1,2,39) 179.5235 estimate D2E/DX2
!
! D3 D(38,1,2,3) 179.5284 estimate D2E/DX2
!
! D4 D(38,1,2,39) -0.5156 estimate D2E/DX2
!
! D5 D(2,1,6,5) 1.5265 estimate D2E/DX2
!
! D6 D(2,1,6,41) -178.6023 estimate D2E/DX2
!
! D7 D(38,1,6,5) -178.4343 estimate D2E/DX2
!
! D8 D(38,1,6,41) 1.4368 estimate D2E/DX2
!
! D9 D(1,2,3,4) -1.6877 estimate D2E/DX2
!
! D10 D(1,2,3,7) 177.8283 estimate D2E/DX2
!
! D11 D(39,2,3,4) 178.3563 estimate D2E/DX2
!
! D12 D(39,2,3,7) -2.1277 estimate D2E/DX2
!
! D13 D(2,3,4,5) 2.6934 estimate D2E/DX2
!
! D14 D(2,3,4,37) -177.5269 estimate D2E/DX2
!
! D15 D(7,3,4,5) -176.8667 estimate D2E/DX2
!
! D16 D(7,3,4,37) 2.913 estimate D2E/DX2
!
! D17 D(2,3,7,8) 0.597 estimate D2E/DX2
!
! D18 D(2,3,7,12) -178.7095 estimate D2E/DX2
!
! D19 D(4,3,7,8) -179.8602 estimate D2E/DX2
!
! D20 D(4,3,7,12) 0.8334 estimate D2E/DX2
!
! D21 D(3,4,5,6) -1.5607 estimate D2E/DX2
!
! D22 D(3,4,5,40) 178.2847 estimate D2E/DX2
!
! D23 D(37,4,5,6) 178.6881 estimate D2E/DX2
!
! D24 D(37,4,5,40) -1.4665 estimate D2E/DX2
!
! D25 D(3,4,37,12) -4.3163 estimate D2E/DX2
!
! D26 D(3,4,37,15) -109.259 estimate D2E/DX2
!
! D27 D(3,4,37,24) 76.3234 estimate D2E/DX2
!
! D28 D(3,4,37,31) 155.0742 estimate D2E/DX2
!
! D29 D(3,4,37,33) -91.0337 estimate D2E/DX2
!
! D30 D(5,4,37,12) 175.4508 estimate D2E/DX2
!
! D31 D(5,4,37,15) 70.508 estimate D2E/DX2
!
! D32 D(5,4,37,24) -103.9096 estimate D2E/DX2
!
! D33 D(5,4,37,31) -25.1587 estimate D2E/DX2
!
! D34 D(5,4,37,33) 88.7334 estimate D2E/DX2
!
! D35 D(4,5,6,1) -0.5564 estimate D2E/DX2
!
! D36 D(4,5,6,41) 179.5725 estimate D2E/DX2
!
! D37 D(40,5,6,1) 179.5984 estimate D2E/DX2
!
! D38 D(40,5,6,41) -0.2727 estimate D2E/DX2
!
! D39 D(3,7,8,9) -178.1978 estimate D2E/DX2
!
! D40 D(3,7,8,42) 1.8514 estimate D2E/DX2
!
! D41 D(12,7,8,9) 1.058 estimate D2E/DX2
!
! D42 D(12,7,8,42) -178.8928 estimate D2E/DX2
!
! D43 D(3,7,12,11) 176.4774 estimate D2E/DX2
!
! D44 D(3,7,12,37) -4.2992 estimate D2E/DX2
!
! D45 D(8,7,12,11) -2.8631 estimate D2E/DX2
!
! D46 D(8,7,12,37) 176.3603 estimate D2E/DX2
!
! D47 D(7,8,9,10) 0.7724 estimate D2E/DX2
!
! D48 D(7,8,9,43) -179.433 estimate D2E/DX2
!
! D49 D(42,8,9,10) -179.2769 estimate D2E/DX2
!
! D50 D(42,8,9,43) 0.5178 estimate D2E/DX2
!
! D51 D(8,9,10,11) -1.0349 estimate D2E/DX2
!
! D52 D(8,9,10,44) 179.0599 estimate D2E/DX2
!
! D53 D(43,9,10,11) 179.1703 estimate D2E/DX2
!
! D54 D(43,9,10,44) -0.7349 estimate D2E/DX2
!
! D55 D(9,10,11,12) -0.6063 estimate D2E/DX2
!
! D56 D(9,10,11,45) 179.6381 estimate D2E/DX2
!
! D57 D(44,10,11,12) 179.2991 estimate D2E/DX2
!
! D58 D(44,10,11,45) -0.4565 estimate D2E/DX2
!
! D59 D(10,11,12,7) 2.5514 estimate D2E/DX2
!
! D60 D(10,11,12,37) -176.5859 estimate D2E/DX2
!
! D61 D(45,11,12,7) -177.6916 estimate D2E/DX2
!
! D62 D(45,11,12,37) 3.1711 estimate D2E/DX2
!
! D63 D(7,12,37,4) 4.6629 estimate D2E/DX2
!
! D64 D(7,12,37,15) 79.6027 estimate D2E/DX2
!
! D65 D(7,12,37,24) -81.793 estimate D2E/DX2
!
! D66 D(7,12,37,31) -127.9971 estimate D2E/DX2
!
! D67 D(7,12,37,33) 161.4832 estimate D2E/DX2
!
! D68 D(11,12,37,4) -176.1211 estimate D2E/DX2
!
! D69 D(11,12,37,15) -101.1813 estimate D2E/DX2
!
! D70 D(11,12,37,24) 97.423 estimate D2E/DX2
!
! D71 D(11,12,37,31) 51.2189 estimate D2E/DX2
!
! D72 D(11,12,37,33) -19.3009 estimate D2E/DX2
!
! D73 D(19,13,15,16) 1.9121 estimate D2E/DX2
!
! D74 D(19,13,15,37) -177.4276 estimate D2E/DX2
!
! D75 D(46,13,15,16) -178.3742 estimate D2E/DX2
!
! D76 D(46,13,15,37) 2.2861 estimate D2E/DX2
!
! D77 D(15,13,19,18) 0.1582 estimate D2E/DX2
!
! D78 D(15,13,19,50) -179.8245 estimate D2E/DX2
!
! D79 D(46,13,19,18) -179.5559 estimate D2E/DX2
!
! D80 D(46,13,19,50) 0.4614 estimate D2E/DX2
!
! D81 D(24,14,20,21) 0.6983 estimate D2E/DX2
!
! D82 D(24,14,20,51) -179.3042 estimate D2E/DX2
!
! D83 D(47,14,20,21) -179.5631 estimate D2E/DX2
!
! D84 D(47,14,20,51) 0.4344 estimate D2E/DX2
!
! D85 D(20,14,24,23) -1.6299 estimate D2E/DX2
!
! D86 D(20,14,24,37) 177.4768 estimate D2E/DX2
!
! D87 D(47,14,24,23) 178.6317 estimate D2E/DX2
!
! D88 D(47,14,24,37) -2.2616 estimate D2E/DX2
!
! D89 D(13,15,16,17) -2.9201 estimate D2E/DX2
!
! D90 D(13,15,16,25) 176.3928 estimate D2E/DX2
!
! D91 D(37,15,16,17) 176.4667 estimate D2E/DX2
!
! D92 D(37,15,16,25) -4.2204 estimate D2E/DX2
!
! D93 D(13,15,37,4) -3.9612 estimate D2E/DX2
!
! D94 D(13,15,37,12) -85.762 estimate D2E/DX2
!
! D95 D(13,15,37,24) 13.7487 estimate D2E/DX2
!
! D96 D(13,15,37,31) 106.3048 estimate D2E/DX2
!
! D97 D(13,15,37,33) -176.8073 estimate D2E/DX2
!
! D98 D(16,15,37,4) 176.6616 estimate D2E/DX2
!
! D99 D(16,15,37,12) 94.8608 estimate D2E/DX2
!
! D100 D(16,15,37,24) -165.6285 estimate D2E/DX2
!
! D101 D(16,15,37,31) -73.0725 estimate D2E/DX2
!
! D102 D(16,15,37,33) 3.8155 estimate D2E/DX2
!
! D103 D(15,16,17,18) 1.6733 estimate D2E/DX2
!
! D104 D(15,16,17,48) -178.2869 estimate D2E/DX2
!
! D105 D(25,16,17,18) -177.5515 estimate D2E/DX2
!
! D106 D(25,16,17,48) 2.4883 estimate D2E/DX2
!
! D107 D(15,16,25,33) 1.8669 estimate D2E/DX2
!
! D108 D(15,16,25,36) -177.3515 estimate D2E/DX2
!
! D109 D(17,16,25,33) -178.844 estimate D2E/DX2
!
! D110 D(17,16,25,36) 1.9376 estimate D2E/DX2
!
! D111 D(16,17,18,19) 0.3859 estimate D2E/DX2
!
! D112 D(16,17,18,49) -179.8662 estimate D2E/DX2
!
! D113 D(48,17,18,19) -179.6538 estimate D2E/DX2
!
! D114 D(48,17,18,49) 0.0941 estimate D2E/DX2
!
! D115 D(17,18,19,13) -1.2918 estimate D2E/DX2
!
! D116 D(17,18,19,50) 178.6909 estimate D2E/DX2
!
! D117 D(49,18,19,13) 178.9601 estimate D2E/DX2
!
! D118 D(49,18,19,50) -1.0572 estimate D2E/DX2
!
! D119 D(14,20,21,22) 0.1994 estimate D2E/DX2
!
! D120 D(14,20,21,52) -179.5363 estimate D2E/DX2
!
! D121 D(51,20,21,22) -179.7981 estimate D2E/DX2
!
! D122 D(51,20,21,52) 0.4662 estimate D2E/DX2
!
! D123 D(20,21,22,23) -0.2637 estimate D2E/DX2
!
! D124 D(20,21,22,53) 179.6084 estimate D2E/DX2
!
! D125 D(52,21,22,23) 179.4719 estimate D2E/DX2
!
! D126 D(52,21,22,53) -0.6559 estimate D2E/DX2
!
! D127 D(21,22,23,24) -0.6749 estimate D2E/DX2
!
! D128 D(21,22,23,26) 179.135 estimate D2E/DX2
!
! D129 D(53,22,23,24) 179.4534 estimate D2E/DX2
!
! D130 D(53,22,23,26) -0.7367 estimate D2E/DX2
!
! D131 D(22,23,24,14) 1.5922 estimate D2E/DX2
!
! D132 D(22,23,24,37) -177.5619 estimate D2E/DX2
!
! D133 D(26,23,24,14) -178.2376 estimate D2E/DX2
!
! D134 D(26,23,24,37) 2.6083 estimate D2E/DX2
!
! D135 D(22,23,26,27) -0.8766 estimate D2E/DX2
!
! D136 D(22,23,26,31) 179.9837 estimate D2E/DX2
!
! D137 D(24,23,26,27) 178.9457 estimate D2E/DX2
!
! D138 D(24,23,26,31) -0.194 estimate D2E/DX2
!
! D139 D(14,24,37,4) -69.3227 estimate D2E/DX2
!
! D140 D(14,24,37,12) 16.6771 estimate D2E/DX2
!
! D141 D(14,24,37,15) -86.5779 estimate D2E/DX2
!
! D142 D(14,24,37,31) 177.7462 estimate D2E/DX2
!
! D143 D(14,24,37,33) 105.1351 estimate D2E/DX2
!
! D144 D(23,24,37,4) 109.8103 estimate D2E/DX2
!
! D145 D(23,24,37,12) -164.1899 estimate D2E/DX2
!
! D146 D(23,24,37,15) 92.5551 estimate D2E/DX2
!
! D147 D(23,24,37,31) -3.1208 estimate D2E/DX2
!
! D148 D(23,24,37,33) -75.7319 estimate D2E/DX2
!
! D149 D(16,25,33,32) -178.4094 estimate D2E/DX2
!
! D150 D(16,25,33,37) 1.2375 estimate D2E/DX2
!
! D151 D(36,25,33,32) 0.8356 estimate D2E/DX2
!
! D152 D(36,25,33,37) -179.5174 estimate D2E/DX2
!
! D153 D(16,25,36,35) 177.7168 estimate D2E/DX2
!
! D154 D(16,25,36,61) -1.9029 estimate D2E/DX2
!
! D155 D(33,25,36,35) -1.4432 estimate D2E/DX2
!
! D156 D(33,25,36,61) 178.9371 estimate D2E/DX2
!
! D157 D(23,26,27,28) -177.1305 estimate D2E/DX2
!
! D158 D(23,26,27,54) 2.76 estimate D2E/DX2
!
! D159 D(31,26,27,28) 1.9263 estimate D2E/DX2
!
! D160 D(31,26,27,54) -178.1833 estimate D2E/DX2
!
! D161 D(23,26,31,30) 176.8607 estimate D2E/DX2
!
! D162 D(23,26,31,37) -2.3386 estimate D2E/DX2
!
! D163 D(27,26,31,30) -2.2995 estimate D2E/DX2
!
! D164 D(27,26,31,37) 178.5012 estimate D2E/DX2
!
! D165 D(26,27,28,29) -0.5549 estimate D2E/DX2
!
! D166 D(26,27,28,55) 179.2756 estimate D2E/DX2
!
! D167 D(54,27,28,29) 179.5546 estimate D2E/DX2
!
! D168 D(54,27,28,55) -0.6149 estimate D2E/DX2
!
! D169 D(27,28,29,30) -0.4896 estimate D2E/DX2
!
! D170 D(27,28,29,56) 179.5205 estimate D2E/DX2
!
! D171 D(55,28,29,30) 179.6799 estimate D2E/DX2
!
! D172 D(55,28,29,56) -0.31 estimate D2E/DX2
!
! D173 D(28,29,30,31) 0.1888 estimate D2E/DX2
!
! D174 D(28,29,30,57) -179.7221 estimate D2E/DX2
!
! D175 D(56,29,30,31) -179.8213 estimate D2E/DX2
!
! D176 D(56,29,30,57) 0.2678 estimate D2E/DX2
!
! D177 D(29,30,31,26) 1.1405 estimate D2E/DX2
!
! D178 D(29,30,31,37) -179.7305 estimate D2E/DX2
!
! D179 D(57,30,31,26) -178.9489 estimate D2E/DX2
!
! D180 D(57,30,31,37) 0.1801 estimate D2E/DX2
!
! D181 D(26,31,37,4) -78.9063 estimate D2E/DX2
!
! D182 D(26,31,37,12) 48.9221 estimate D2E/DX2
!
! D183 D(26,31,37,15) -158.3303 estimate D2E/DX2
!
! D184 D(26,31,37,24) 2.8636 estimate D2E/DX2
!
! D185 D(26,31,37,33) 122.6246 estimate D2E/DX2
!
! D186 D(30,31,37,4) 101.9167 estimate D2E/DX2
!
! D187 D(30,31,37,12) -130.2548 estimate D2E/DX2
!
! D188 D(30,31,37,15) 22.4928 estimate D2E/DX2
!
! D189 D(30,31,37,24) -176.3133 estimate D2E/DX2
!
! D190 D(30,31,37,33) -56.5524 estimate D2E/DX2
!
! D191 D(34,32,33,25) 0.2405 estimate D2E/DX2
!
! D192 D(34,32,33,37) -179.3802 estimate D2E/DX2
!
! D193 D(58,32,33,25) -179.7632 estimate D2E/DX2
!
! D194 D(58,32,33,37) 0.6161 estimate D2E/DX2
!
! D195 D(33,32,34,35) -0.7295 estimate D2E/DX2
!
! D196 D(33,32,34,59) 179.137 estimate D2E/DX2
!
! D197 D(58,32,34,35) 179.2742 estimate D2E/DX2
!
! D198 D(58,32,34,59) -0.8593 estimate D2E/DX2
!
! D199 D(25,33,37,4) -20.7473 estimate D2E/DX2
!
! D200 D(25,33,37,12) -105.9007 estimate D2E/DX2
!
! D201 D(25,33,37,15) -2.8342 estimate D2E/DX2
!
! D202 D(25,33,37,24) 173.4118 estimate D2E/DX2
!
! D203 D(25,33,37,31) 99.3711 estimate D2E/DX2
!
! D204 D(32,33,37,4) 158.8847 estimate D2E/DX2
!
! D205 D(32,33,37,12) 73.7313 estimate D2E/DX2
!
! D206 D(32,33,37,15) 176.7978 estimate D2E/DX2
!
! D207 D(32,33,37,24) -6.9562 estimate D2E/DX2
!
! D208 D(32,33,37,31) -80.9969 estimate D2E/DX2
!
! D209 D(32,34,35,36) 0.1169 estimate D2E/DX2
!
! D210 D(32,34,35,60) -179.8004 estimate D2E/DX2
!
! D211 D(59,34,35,36) -179.7497 estimate D2E/DX2
!
! D212 D(59,34,35,60) 0.333 estimate D2E/DX2
!
! D213 D(34,35,36,25) 0.9309 estimate D2E/DX2
!
! D214 D(34,35,36,61) -179.4493 estimate D2E/DX2
!
! D215 D(60,35,36,25) -179.1518 estimate D2E/DX2
!
! D216 D(60,35,36,61) 0.468 estimate D2E/DX2
!
----------------------------------------------------------------------------
----
Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06
Number of steps in this run= 366 maximum allowed number of steps= 366.
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Stoichiometry C33H24IrN3
Framework group C1[X(C33H24IrN3)]
Deg. of freedom 177
Full point group C1 NOp 1
Largest Abelian subgroup C1 NOp 1
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 3.567904 -2.253393 -2.381794
2 6 0 3.577979 -2.096578 -1.030528
3 6 0 2.385965 -1.404845 -0.361244
4 6 0 1.353910 -0.925171 -1.099605
5 6 0 1.320843 -1.115490 -2.620480
6 6 0 2.364257 -1.748133 -3.222539
7 6 0 2.238934 -1.201109 1.165468
8 6 0 3.135502 -1.590421 2.100373
9 6 0 2.792354 -1.336601 3.583135
10 6 0 1.607130 -0.751536 3.897276
11 6 0 0.648970 -0.335629 2.767042
12 7 0 0.995540 -0.540188 1.542156
13 6 0 -0.398653 -2.512048 -1.360619
14 6 0 2.571724 1.497132 0.888649
15 7 0 -0.952025 -1.650543 -0.560597
16 6 0 -2.290349 -1.852842 -0.032497
17 6 0 -3.050423 -2.909584 -0.386135
18 6 0 -2.453262 -3.947066 -1.352305
19 6 0 -1.187011 -3.765221 -1.804314
20 6 0 3.428224 2.552255 0.861423
21 6 0 3.070233 3.819461 0.048584
22 6 0 1.896600 3.882180 -0.636876
23 6 0 0.945427 2.676447 -0.592243
24 6 0 1.258213 1.570292 0.094049
25 6 0 -2.702959 -0.768369 0.948247
26 6 0 -0.399892 2.604901 -1.286203
27 6 0 -0.941179 3.601552 -2.019739
28 6 0 -2.346636 3.389818 -2.601306
29 6 0 -2.981740 2.214713 -2.367858
30 6 0 -2.271584 1.117654 -1.534326
31 7 0 -1.077392 1.335416 -1.064586
32 6 0 -2.034706 1.340395 2.105353
33 6 0 -1.776022 0.192851 1.114839
34 6 0 -3.202925 1.364310 2.807059
35 6 0 -4.264438 0.259324 2.597623
36 6 0 -4.032905 -0.743360 1.711627
37 77 0 -0.061288 0.015299 0.006010
38 1 0 4.395196 -2.727288 -2.866784
39 1 0 4.402257 -2.450068 -0.445236
40 1 0 0.493008 -0.760077 -3.194695
41 1 0 2.356476 -1.896537 -4.281250
42 1 0 4.054510 -2.059131 1.820138
43 1 0 3.474975 -1.619584 4.352336
44 1 0 1.341764 -0.579618 4.919054
45 1 0 -0.293817 0.122182 2.989944
46 1 0 0.598333 -2.353105 -1.715580
47 1 0 2.812570 0.621738 1.455305
48 1 0 -4.044991 -3.025681 -0.006027
49 1 0 -3.024235 -4.798947 -1.659392
50 1 0 -0.737378 -4.482328 -2.461681
51 1 0 4.350910 2.508065 1.401905
52 1 0 3.748039 4.645084 0.022228
53 1 0 1.641549 4.759962 -1.196017
54 1 0 -0.405757 4.515326 -2.189792
55 1 0 -2.817324 4.156817 -3.178016
56 1 0 -3.964494 2.047000 -2.756177
57 1 0 -2.761344 0.188172 -1.349083
58 1 0 -1.306411 2.112434 2.243337
59 1 0 -3.386520 2.152702 3.510205
60 1 0 -5.182526 0.285125 3.149888
61 1 0 -4.765376 -1.508352 1.552994
---------------------------------------------------------------------
Rotational constants (GHZ): 0.1309462 0.1155067 0.1031387
Sorry for multilpe posting.
Enrico D'Ortenzio
-----------------------------------------------------------------------------
-----------------------------------------------------------------------------
Sent to CCL by: Johannes Poms [poms|student.tugraz.at]
> Sent to CCL by: "Enrico D Ortenzio"
[enrico.dortenzio/a\hotmail.it]
> Hello,
> i'm new in computational chemistry and i'm learning to use Gaussian03.
> For simplest calculations, i.e for smallest molecules, there is no
problem...
> but when I try to do TDDFT calculations on bigger molecules such as
> poly(p-phenylene vinylene)or Iridium complexes such as Ir(ppy)3 i get
> the following error:
>
> severe error message 2070
>
Post your full input/error log
Normally this is just the generic error message
"Severe error message #2070
The processing of the last link ended abnormally. All processing has
been aborted."
So the actual error is in the link before this message!
And the next time please post your request just once
best
Johannes