Entering Gaussian System, Link 0=/home/people/powert/g98/g98 Input=input.ac Output=gaussian.out Initial command: /home/people/powert/g98/l1.exe /data/people/fefan/amberwork/CYM_ZN/secondtime/Gau-28986.inp -scrdir=/data/people/fefan/amberwork/CYM_ZN/secondtime/ Entering Link 1 = /home/people/powert/g98/l1.exe PID= 28987. Copyright (c) 1988,1990,1992,1993,1995,1998 Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 98 program. It is based on the Gaussian 94(TM) 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 98, Revision A.11.3, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, V. G. Zakrzewski, J. A. Montgomery, Jr., R. E. Stratmann, J. C. Burant, S. Dapprich, J. M. Millam, A. D. Daniels, K. N. Kudin, M. C. Strain, O. Farkas, J. Tomasi, V. Barone, M. Cossi, R. Cammi, B. Mennucci, C. Pomelli, C. Adamo, S. Clifford, J. Ochterski, G. A. Petersson, P. Y. Ayala, Q. Cui, K. Morokuma, N. Rega, P. Salvador, J. J. Dannenberg, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. Cioslowski, J. V. Ortiz, A. G. Baboul, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. Gomperts, 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, J. L. Andres, C. Gonzalez, M. Head-Gordon, E. S. Replogle, and J. A. Pople, Gaussian, Inc., Pittsburgh PA, 2002. *********************************************** Gaussian 98: x86-Linux-G98RevA.11.3 5-Feb-2002 24-Nov-2006 *********************************************** %chk=molecule ------------------------------------------------------------ #HF/6-31G* SCF=tight Test Pop=MK iop(6/33=2) iop(6/42=6) opt ------------------------------------------------------------ 1/18=20,38=1/1,3; 2/9=110,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=9,25=1,30=1/1,2,3; 4//1; 5/5=2,32=2,38=4/2; 6/7=2,8=2,9=2,10=2,15=8,20=1,28=1,33=2,42=6/1,2; 7//1,2,3,16; 1/18=20/3(1); 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=9,25=1,30=1/1,2,3; 4/5=5,16=2/1; 5/5=2,32=2,38=4/2; 7//1,2,3,16; 1/18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,15=8,19=2,20=1,28=1,33=2,42=6/1,2; 99/9=1/99; --------------------- remark line goes here --------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N -1.561 -6.317 13.842 H -1.126 -7.189 13.578 C -1.258 -5.756 15.188 H -2.182 -5.536 15.703 C -0.45 -6.774 15.997 H 0.377 -7.13 15.404 H -1.086 -7.605 16.265 S 0.18 -5.991 17.503 C -0.446 -4.47 15.023 O 0.607 -4.464 14.418 Zn 1.517 -7.522 18.586 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! ------------------------ ------------------------- ! Name Definition Value Derivative Info. ! ----------------------------------------------------------------------------- ! R1 R(1,2) 1.0096 estimate D2E/DX2 ! ! R2 R(1,3) 1.4894 estimate D2E/DX2 ! ! R3 R(3,4) 1.0805 estimate D2E/DX2 ! ! R4 R(3,5) 1.5309 estimate D2E/DX2 ! ! R5 R(3,9) 1.5298 estimate D2E/DX2 ! ! R6 R(5,6) 1.0781 estimate D2E/DX2 ! ! R7 R(5,7) 1.0802 estimate D2E/DX2 ! ! R8 R(5,8) 1.8105 estimate D2E/DX2 ! ! R9 R(8,11) 2.3031 estimate D2E/DX2 ! ! R10 R(9,10) 1.2144 estimate D2E/DX2 ! ! A1 A(2,1,3) 118.2936 estimate D2E/DX2 ! ! A2 A(1,3,4) 109.48 estimate D2E/DX2 ! ! A3 A(1,3,5) 109.5408 estimate D2E/DX2 ! ! A4 A(1,3,9) 109.0955 estimate D2E/DX2 ! ! A5 A(4,3,5) 109.5651 estimate D2E/DX2 ! ! A6 A(4,3,9) 109.5216 estimate D2E/DX2 ! ! A7 A(5,3,9) 109.6235 estimate D2E/DX2 ! ! A8 A(3,5,6) 109.498 estimate D2E/DX2 ! ! A9 A(3,5,7) 109.3846 estimate D2E/DX2 ! ! A10 A(3,5,8) 109.6112 estimate D2E/DX2 ! ! A11 A(6,5,7) 109.5162 estimate D2E/DX2 ! ! A12 A(6,5,8) 109.4758 estimate D2E/DX2 ! ! A13 A(7,5,8) 109.3414 estimate D2E/DX2 ! ! A14 A(5,8,11) 107.7974 estimate D2E/DX2 ! ! A15 A(3,9,10) 121.2051 estimate D2E/DX2 ! ! D1 D(2,1,3,4) -127.9848 estimate D2E/DX2 ! ! D2 D(2,1,3,5) -7.8217 estimate D2E/DX2 ! ! D3 D(2,1,3,9) 112.1772 estimate D2E/DX2 ! ! D4 D(1,3,5,6) 49.491 estimate D2E/DX2 ! ! D5 D(1,3,5,7) -70.5275 estimate D2E/DX2 ! ! D6 D(1,3,5,8) 169.599 estimate D2E/DX2 ! ! D7 D(4,3,5,6) 169.6021 estimate D2E/DX2 ! ! D8 D(4,3,5,7) 49.5837 estimate D2E/DX2 ! ! D9 D(4,3,5,8) -70.2898 estimate D2E/DX2 ! ! D10 D(9,3,5,6) -70.1845 estimate D2E/DX2 ! ! D11 D(9,3,5,7) 169.7971 estimate D2E/DX2 ! ! D12 D(9,3,5,8) 49.9236 estimate D2E/DX2 ! ! D13 D(1,3,9,10) -56.8948 estimate D2E/DX2 ! ! D14 D(4,3,9,10) -176.707 estimate D2E/DX2 ! ! D15 D(5,3,9,10) 63.0531 estimate D2E/DX2 ! ! D16 D(3,5,8,11) -175.6503 estimate D2E/DX2 ! ! D17 D(6,5,8,11) -55.5287 estimate D2E/DX2 ! ! D18 D(7,5,8,11) 64.4497 estimate D2E/DX2 ! ----------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 53 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -1.561000 -6.317000 13.842000 2 1 0 -1.126000 -7.189000 13.578000 3 6 0 -1.258000 -5.756000 15.188000 4 1 0 -2.182000 -5.536000 15.703000 5 6 0 -0.450000 -6.774000 15.997000 6 1 0 0.377000 -7.130000 15.404000 7 1 0 -1.086000 -7.605000 16.265000 8 16 0 0.180000 -5.991000 17.503000 9 6 0 -0.446000 -4.470000 15.023000 10 8 0 0.607000 -4.464000 14.418000 11 30 0 1.517000 -7.522000 18.586000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.009606 0.000000 3 C 1.489378 2.159401 0.000000 4 H 2.111616 2.891915 1.080463 0.000000 5 C 2.467224 2.545734 1.530905 2.149164 0.000000 6 H 2.618522 2.365749 2.146569 3.029640 1.078107 7 H 2.784869 2.719306 2.146698 2.407866 1.080223 8 S 4.066974 4.306561 2.735378 3.004342 1.810532 9 C 2.459552 3.153313 1.529825 2.147662 2.501421 10 O 2.909572 3.336842 2.395911 3.252527 2.991085 11 Zn 5.782010 5.672425 4.729248 5.092984 3.336392 6 7 8 9 10 6 H 0.000000 7 H 1.762758 0.000000 8 S 2.396233 2.395912 0.000000 9 C 2.810354 3.432257 2.975856 0.000000 10 O 2.851780 4.017902 3.468614 1.214442 0.000000 11 Zn 3.402703 3.488487 2.303132 5.085572 5.248970 11 11 Zn 0.000000 Stoichiometry C3H4NOSZn Framework group C1[X(C3H4NOSZn)] Deg. of freedom 27 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 7 0 -3.171786 -1.273530 -0.336128 2 1 0 -2.848356 -1.768349 -1.154573 3 6 0 -2.176274 -0.509952 0.466462 4 1 0 -2.250949 -0.800741 1.504376 5 6 0 -0.765954 -0.807856 -0.049215 6 1 0 -0.742440 -0.690974 -1.120709 7 1 0 -0.496371 -1.821468 0.209234 8 16 0 0.412991 0.338082 0.709032 9 6 0 -2.466961 0.986017 0.332502 10 8 0 -2.498588 1.525949 -0.754854 11 30 0 2.479220 -0.054331 -0.229654 --------------------------------------------------------------------- Rotational constants (GHZ): 3.8052498 0.6105782 0.5726623 Isotopes: N-14,H-1,C-12,H-1,C-12,H-1,H-1,S-32,C-12,O-16,Zn-64 Standard basis: 6-31G(d) (6D, 7F) The combination of multiplicity 1 and 83 electrons is impossible. Error termination via Lnk1e in /home/people/powert/g98/l301.exe. Job cpu time: 0 days 0 hours 0 minutes 0.3 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1