Entering Gaussian System, Link 0=g03 Initial command: /usr2/g03/l1.exe /charolais/data/milo/scratch/Gau-22093.inp -scrdir=/charolais/data/milo/scratch/ Entering Link 1 = /usr2/g03/l1.exe PID= 22094. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004, 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 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 03, Revision C.02, 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., Wallingford CT, 2004. ****************************************** Gaussian 03: IA64L-G03RevC.02 12-Jun-2004 4-Oct-2006 ****************************************** %mem=1gb %nproc=10 Will use up to 10 processors via shared memory. %chk=temp.chk --------------------------------- #t b3lyp/6-31g* opt=(gdiis,loose) --------------------------------- ------------------ Benzonitrile_12002 ------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N -1.7742 -3.0731 0. C -0.5493 -0.9514 0. C 0.8637 -0.9461 0. C -1.2512 0.2749 0. C 1.5655 0.2742 0. C -0.5453 1.4928 0. C 0.862 1.4931 0. C -1.2001 -2.0786 0. H 1.3993 -1.8202 0. H -2.276 0.3018 0. H 2.5882 0.2752 0. H -1.0558 2.379 0. H 1.3732 2.3785 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,8) 1.1483 estimate D2E/DX2 ! ! R2 R(2,3) 1.413 estimate D2E/DX2 ! ! R3 R(2,4) 1.413 estimate D2E/DX2 ! ! R4 R(2,8) 1.3016 estimate D2E/DX2 ! ! R5 R(3,5) 1.4077 estimate D2E/DX2 ! ! R6 R(3,9) 1.0251 estimate D2E/DX2 ! ! R7 R(4,6) 1.4077 estimate D2E/DX2 ! ! R8 R(4,10) 1.0252 estimate D2E/DX2 ! ! R9 R(5,7) 1.4073 estimate D2E/DX2 ! ! R10 R(5,11) 1.0227 estimate D2E/DX2 ! ! R11 R(6,7) 1.4073 estimate D2E/DX2 ! ! R12 R(6,12) 1.0227 estimate D2E/DX2 ! ! R13 R(7,13) 1.0224 estimate D2E/DX2 ! ! A1 A(3,2,4) 119.5707 estimate D2E/DX2 ! ! A2 A(3,2,8) 120.2153 estimate D2E/DX2 ! ! A3 A(4,2,8) 120.214 estimate D2E/DX2 ! ! A4 A(2,3,5) 120.1183 estimate D2E/DX2 ! ! A5 A(2,3,9) 121.2827 estimate D2E/DX2 ! ! A6 A(5,3,9) 118.5989 estimate D2E/DX2 ! ! A7 A(2,4,6) 120.1176 estimate D2E/DX2 ! ! A8 A(2,4,10) 121.2892 estimate D2E/DX2 ! ! A9 A(6,4,10) 118.5931 estimate D2E/DX2 ! ! A10 A(3,5,7) 120.1048 estimate D2E/DX2 ! ! A11 A(3,5,11) 119.9594 estimate D2E/DX2 ! ! A12 A(7,5,11) 119.9358 estimate D2E/DX2 ! ! A13 A(4,6,7) 120.109 estimate D2E/DX2 ! ! A14 A(4,6,12) 119.9589 estimate D2E/DX2 ! ! A15 A(7,6,12) 119.9321 estimate D2E/DX2 ! ! A16 A(5,7,6) 119.9796 estimate D2E/DX2 ! ! A17 A(5,7,13) 120.0075 estimate D2E/DX2 ! ! A18 A(6,7,13) 120.0129 estimate D2E/DX2 ! ! A19 L(1,8,2,3,-1) 179.9964 estimate D2E/DX2 ! ! A20 L(1,8,2,3,-2) 180.0 estimate D2E/DX2 ! ! D1 D(4,2,3,5) 0.0 estimate D2E/DX2 ! ! D2 D(4,2,3,9) 180.0 estimate D2E/DX2 ! ! D3 D(8,2,3,5) 180.0 estimate D2E/DX2 ! ! D4 D(8,2,3,9) 0.0 estimate D2E/DX2 ! ! D5 D(3,2,4,6) 0.0 estimate D2E/DX2 ! ! D6 D(3,2,4,10) 180.0 estimate D2E/DX2 ! ! D7 D(8,2,4,6) 180.0 estimate D2E/DX2 ! ! D8 D(8,2,4,10) 0.0 estimate D2E/DX2 ! ! D9 D(2,3,5,7) 0.0 estimate D2E/DX2 ! ! D10 D(2,3,5,11) 180.0 estimate D2E/DX2 ! ! D11 D(9,3,5,7) 180.0 estimate D2E/DX2 ! ! D12 D(9,3,5,11) 0.0 estimate D2E/DX2 ! ! D13 D(2,4,6,7) 0.0 estimate D2E/DX2 ! ! D14 D(2,4,6,12) 180.0 estimate D2E/DX2 ! ! D15 D(10,4,6,7) 180.0 estimate D2E/DX2 ! ! D16 D(10,4,6,12) 0.0 estimate D2E/DX2 ! ! D17 D(3,5,7,6) 0.0 estimate D2E/DX2 ! ! D18 D(3,5,7,13) 180.0 estimate D2E/DX2 ! ! D19 D(11,5,7,6) 180.0 estimate D2E/DX2 ! ! D20 D(11,5,7,13) 0.0 estimate D2E/DX2 ! ! D21 D(4,6,7,5) 0.0 estimate D2E/DX2 ! ! D22 D(4,6,7,13) 180.0 estimate D2E/DX2 ! ! D23 D(12,6,7,5) 180.0 estimate D2E/DX2 ! ! D24 D(12,6,7,13) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Number of steps in this run= 67 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 2.449896 0.000000 3 C 3.388605 1.413010 0.000000 4 C 3.388603 1.412967 2.442057 0.000000 5 C 4.728426 2.444274 1.407713 2.816700 0.000000 6 C 4.728386 2.444203 2.816649 1.407684 2.437306 7 C 5.272545 2.822649 2.439201 2.439185 1.407348 8 C 1.148312 1.301584 2.354108 2.354055 3.631007 9 H 3.411871 2.133508 1.025143 3.378549 2.100984 10 H 3.412001 2.133542 3.378605 1.025153 3.841599 11 H 5.499241 3.368747 2.113167 3.839400 1.022700 12 H 5.499227 3.368695 3.839371 2.113154 3.361755 13 H 6.294924 3.845028 3.363414 3.363422 2.113068 6 7 8 9 10 6 C 0.000000 7 C 1.407300 0.000000 8 C 3.630931 4.124233 0.000000 9 H 3.841541 3.356583 2.612212 0.000000 10 H 2.100905 3.356522 2.612253 4.243903 0.000000 11 H 3.361751 2.112592 4.459999 2.409187 4.864273 12 H 1.022722 2.112528 4.459935 4.864236 2.409076 13 H 2.113080 1.022379 5.146612 4.198781 4.198731 11 12 13 11 H 0.000000 12 H 4.207697 0.000000 13 H 2.429011 2.429000 0.000000 Framework group CS[SG(C7H5N)] Deg. of freedom 23 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.000092 3.107046 0.000000 2 6 0 0.000000 0.657150 0.000000 3 6 0 -1.221033 -0.053958 0.000000 4 6 0 1.221024 -0.053889 0.000000 5 6 0 -1.218639 -1.461669 0.000000 6 6 0 1.218667 -1.461571 0.000000 7 6 0 0.000070 -2.165499 0.000000 8 6 0 -0.000010 1.958734 0.000000 9 1 0 -2.121934 0.435222 0.000000 10 1 0 2.121969 0.435228 0.000000 11 1 0 -2.103816 -1.973898 0.000000 12 1 0 2.103881 -1.973780 0.000000 13 1 0 0.000073 -3.187878 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6516130 1.6191869 1.2585985 130 basis functions, 244 primitive gaussians, 130 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 303.5633819293 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 Big=F Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") 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') The electronic state of the initial guess is 1-A'. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -324.461469061 A.U. after 15 cycles Convg = 0.6651D-08 -V/T = 2.0074 S**2 = 0.0000 ********************************************************************** 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") 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -14.32652 -10.22785 -10.21645 -10.21644 -10.21246 Alpha occ. eigenvalues -- -10.21184 -10.20975 -10.20969 -0.91538 -0.87402 Alpha occ. eigenvalues -- -0.79645 -0.77329 -0.67238 -0.64031 -0.57746 Alpha occ. eigenvalues -- -0.52592 -0.48068 -0.47011 -0.45232 -0.41186 Alpha occ. eigenvalues -- -0.38740 -0.38459 -0.35449 -0.34859 -0.32514 Alpha occ. eigenvalues -- -0.27318 -0.26053 Alpha virt. eigenvalues -- -0.05731 -0.02747 0.04441 0.08327 0.09595 Alpha virt. eigenvalues -- 0.14162 0.14852 0.17583 0.18216 0.18710 Alpha virt. eigenvalues -- 0.21717 0.27433 0.27849 0.31459 0.32866 Alpha virt. eigenvalues -- 0.41461 0.43881 0.49231 0.50984 0.52984 Alpha virt. eigenvalues -- 0.54075 0.54167 0.57263 0.57767 0.57829 Alpha virt. eigenvalues -- 0.59906 0.60366 0.62682 0.63069 0.64104 Alpha virt. eigenvalues -- 0.66890 0.69410 0.73775 0.75221 0.80153 Alpha virt. eigenvalues -- 0.84947 0.85769 0.86377 0.87901 0.89044 Alpha virt. eigenvalues -- 0.89706 0.93050 0.93601 0.98209 0.99183 Alpha virt. eigenvalues -- 1.07932 1.10393 1.16019 1.19665 1.19714 Alpha virt. eigenvalues -- 1.22148 1.29435 1.33795 1.41157 1.42450 Alpha virt. eigenvalues -- 1.43381 1.44771 1.46176 1.47855 1.54151 Alpha virt. eigenvalues -- 1.54520 1.61257 1.74591 1.78701 1.84221 Alpha virt. eigenvalues -- 1.84782 1.91219 1.95356 1.97577 1.99010 Alpha virt. eigenvalues -- 2.01990 2.02704 2.04428 2.11275 2.12994 Alpha virt. eigenvalues -- 2.13414 2.13596 2.15288 2.26105 2.26861 Alpha virt. eigenvalues -- 2.28911 2.50136 2.53249 2.58625 2.61210 Alpha virt. eigenvalues -- 2.66927 2.68558 2.71757 2.75012 2.86521 Alpha virt. eigenvalues -- 2.86768 2.92399 3.27110 3.32564 3.51448 Alpha virt. eigenvalues -- 4.06519 4.09836 4.10934 4.18722 4.31165 Alpha virt. eigenvalues -- 4.33349 4.54594 4.82279 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 N -0.472553 2 C 0.205408 3 C -0.130288 4 C -0.130297 5 C -0.126297 6 C -0.126290 7 C -0.110978 8 C 0.158049 9 H 0.152806 10 H 0.152808 11 H 0.142896 12 H 0.142891 13 H 0.141845 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.472553 2 C 0.205408 3 C 0.022518 4 C 0.022511 5 C 0.016599 6 C 0.016602 7 C 0.030867 8 C 0.158049 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 886.1253 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0002 Y= -4.6210 Z= 0.0000 Tot= 4.6210 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Internal Forces: Max 0.136572056 RMS 0.024552445 Step number 1 out of a maximum of 67 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- first step. Eigenvalues --- 0.01917 0.01932 0.01948 0.01954 0.01974 Eigenvalues --- 0.01989 0.01990 0.01991 0.01992 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.22000 Eigenvalues --- 0.22000 0.23479 0.25000 0.25000 0.25000 Eigenvalues --- 0.40301 0.40320 0.43526 0.43528 0.43701 Eigenvalues --- 0.43907 0.43910 0.43961 0.44025 0.44368 Eigenvalues --- 0.44416 0.66755 1.357581000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Quadratic step=3.429D-01 exceeds max=3.000D-01 adjusted using Lamda=-6.953D-02. Angle between NR and scaled steps= 2.43 degrees. Angle between quadratic step and forces= 13.94 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04311967 RMS(Int)= 0.00020927 Iteration 2 RMS(Cart)= 0.00028509 RMS(Int)= 0.00000144 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000144 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.17000 0.04444 0.00000 0.03114 0.03114 2.20114 R2 2.67020 -0.00170 0.00000 -0.00291 -0.00291 2.66729 R3 2.67012 -0.00167 0.00000 -0.00286 -0.00286 2.66726 R4 2.45964 0.13657 0.00000 0.18529 0.18529 2.64492 R5 2.66019 -0.01293 0.00000 -0.02519 -0.02519 2.63500 R6 1.93724 0.04943 0.00000 0.09793 0.09793 2.03517 R7 2.66014 -0.01290 0.00000 -0.02513 -0.02513 2.63501 R8 1.93726 0.04942 0.00000 0.09791 0.09791 2.03517 R9 2.65950 -0.00841 0.00000 -0.01682 -0.01682 2.64269 R10 1.93262 0.05225 0.00000 0.10272 0.10272 2.03535 R11 2.65941 -0.00838 0.00000 -0.01676 -0.01676 2.64265 R12 1.93266 0.05223 0.00000 0.10269 0.10269 2.03536 R13 1.93202 0.05291 0.00000 0.10392 0.10392 2.03594 A1 2.08690 -0.00380 0.00000 -0.01055 -0.01056 2.07635 A2 2.09815 0.00189 0.00000 0.00526 0.00526 2.10341 A3 2.09813 0.00190 0.00000 0.00529 0.00529 2.10342 A4 2.09646 0.00082 0.00000 0.00347 0.00346 2.09992 A5 2.11678 -0.00490 0.00000 -0.02129 -0.02129 2.09550 A6 2.06994 0.00408 0.00000 0.01782 0.01782 2.08776 A7 2.09645 0.00082 0.00000 0.00347 0.00347 2.09991 A8 2.11690 -0.00491 0.00000 -0.02134 -0.02134 2.09556 A9 2.06984 0.00409 0.00000 0.01787 0.01787 2.08772 A10 2.09622 0.00078 0.00000 0.00169 0.00169 2.09792 A11 2.09369 -0.00121 0.00000 -0.00443 -0.00443 2.08925 A12 2.09327 0.00043 0.00000 0.00274 0.00274 2.09601 A13 2.09630 0.00076 0.00000 0.00164 0.00164 2.09794 A14 2.09368 -0.00121 0.00000 -0.00442 -0.00442 2.08926 A15 2.09321 0.00044 0.00000 0.00278 0.00278 2.09599 A16 2.09404 0.00061 0.00000 0.00029 0.00029 2.09433 A17 2.09453 -0.00030 0.00000 -0.00012 -0.00012 2.09440 A18 2.09462 -0.00031 0.00000 -0.00016 -0.00017 2.09445 A19 3.14153 0.00001 0.00000 0.00002 0.00002 3.14155 A20 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D20 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D21 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D24 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.136572 0.002500 NO RMS Force 0.024552 0.001667 NO Maximum Displacement 0.159724 0.010000 NO RMS Displacement 0.043094 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 2.564426 0.000000 3 C 3.499200 1.411468 0.000000 4 C 3.499233 1.411455 2.431886 0.000000 5 C 4.829821 2.433820 1.394381 2.799050 0.000000 6 C 4.829844 2.433806 2.799034 1.394385 2.422125 7 C 5.374793 2.810367 2.421120 2.421121 1.398450 8 C 1.164793 1.399633 2.440806 2.440801 3.713757 9 H 3.494842 2.162196 1.076963 3.411236 2.142094 10 H 3.494970 2.162221 3.411261 1.076965 3.875989 11 H 5.636490 3.407679 2.143081 3.876110 1.077060 12 H 5.636538 3.407671 3.876098 2.143091 3.398463 13 H 6.452166 3.887740 3.396136 3.396156 2.150131 6 7 8 9 10 6 C 0.000000 7 C 1.398432 0.000000 8 C 3.713751 4.210001 0.000000 9 H 3.875972 3.393831 2.675730 0.000000 10 H 2.142069 3.393810 2.675786 4.308083 0.000000 11 H 3.398465 2.150849 4.580826 2.460395 4.953046 12 H 1.077065 2.150823 4.580830 4.953034 2.460359 13 H 2.150146 1.077373 5.287373 4.281338 4.281331 11 12 13 11 H 0.000000 12 H 4.289414 0.000000 13 H 2.477181 2.477192 0.000000 Framework group CS[SG(C7H5N)] Deg. of freedom 23 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.000118 3.194184 0.000000 2 6 0 -0.000000 0.629758 0.000000 3 6 0 -1.215933 -0.087004 0.000000 4 6 0 1.215953 -0.086944 0.000000 5 6 0 -1.211029 -1.481376 0.000000 6 6 0 1.211096 -1.481321 0.000000 7 6 0 0.000059 -2.180609 0.000000 8 6 0 -0.000037 2.029392 0.000000 9 1 0 -2.154027 0.441986 0.000000 10 1 0 2.154056 0.442031 0.000000 11 1 0 -2.144663 -2.018391 0.000000 12 1 0 2.144750 -2.018310 0.000000 13 1 0 0.000061 -3.257982 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6588032 1.5508729 1.2172647 130 basis functions, 244 primitive gaussians, 130 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 299.7089809097 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") 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') Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -324.490981790 A.U. after 13 cycles Convg = 0.6084D-08 -V/T = 2.0095 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.025323335 RMS 0.003990191 Step number 2 out of a maximum of 67 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.80D-01 RLast= 3.00D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.01917 0.01932 0.01949 0.01955 0.01974 Eigenvalues --- 0.01989 0.01990 0.01991 0.01992 0.15972 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.21999 Eigenvalues --- 0.22000 0.23491 0.25000 0.25000 0.25000 Eigenvalues --- 0.40134 0.40275 0.43527 0.43607 0.43703 Eigenvalues --- 0.43727 0.43908 0.43944 0.44351 0.44416 Eigenvalues --- 0.45773 0.61845 1.366981000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 DIIS coeff's: 1.17497 -0.17497 Cosine: 1.000 > 0.970 Length: 1.000 GDIIS step was calculated using 2 of the last 2 vectors. Iteration 1 RMS(Cart)= 0.00768699 RMS(Int)= 0.00005592 Iteration 2 RMS(Cart)= 0.00007576 RMS(Int)= 0.00000450 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000450 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.20114 -0.00182 0.00545 -0.00706 -0.00162 2.19952 R2 2.66729 -0.00380 -0.00051 -0.00991 -0.01042 2.65687 R3 2.66726 -0.00380 -0.00050 -0.00991 -0.01040 2.65686 R4 2.64492 0.02532 0.03242 0.01018 0.04260 2.68753 R5 2.63500 -0.00215 -0.00441 -0.00079 -0.00520 2.62980 R6 2.03517 0.00605 0.01713 -0.00279 0.01434 2.04951 R7 2.63501 -0.00215 -0.00440 -0.00080 -0.00520 2.62981 R8 2.03517 0.00605 0.01713 -0.00279 0.01434 2.04951 R9 2.64269 -0.00120 -0.00294 0.00032 -0.00263 2.64006 R10 2.03535 0.00628 0.01797 -0.00323 0.01475 2.05010 R11 2.64265 -0.00119 -0.00293 0.00034 -0.00260 2.64005 R12 2.03536 0.00628 0.01797 -0.00323 0.01474 2.05010 R13 2.03594 0.00635 0.01818 -0.00329 0.01490 2.05084 A1 2.07635 0.00266 -0.00185 0.01425 0.01242 2.08877 A2 2.10341 -0.00133 0.00092 -0.00712 -0.00621 2.09720 A3 2.10342 -0.00133 0.00093 -0.00713 -0.00621 2.09722 A4 2.09992 -0.00120 0.00061 -0.00734 -0.00672 2.09320 A5 2.09550 -0.00127 -0.00372 -0.00530 -0.00903 2.08647 A6 2.08776 0.00247 0.00312 0.01264 0.01575 2.10352 A7 2.09991 -0.00120 0.00061 -0.00733 -0.00671 2.09320 A8 2.09556 -0.00128 -0.00373 -0.00534 -0.00907 2.08648 A9 2.08772 0.00247 0.00313 0.01266 0.01579 2.10350 A10 2.09792 -0.00007 0.00030 -0.00001 0.00028 2.09820 A11 2.08925 -0.00029 -0.00078 -0.00152 -0.00229 2.08696 A12 2.09601 0.00036 0.00048 0.00153 0.00201 2.09803 A13 2.09794 -0.00007 0.00029 -0.00002 0.00026 2.09820 A14 2.08926 -0.00029 -0.00077 -0.00153 -0.00230 2.08696 A15 2.09599 0.00036 0.00049 0.00155 0.00204 2.09803 A16 2.09433 -0.00012 0.00005 0.00044 0.00048 2.09481 A17 2.09440 0.00006 -0.00002 -0.00021 -0.00022 2.09418 A18 2.09445 0.00006 -0.00003 -0.00024 -0.00026 2.09419 A19 3.14155 0.00000 0.00000 0.00001 0.00002 3.14156 A20 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D20 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D21 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D24 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.025323 0.002500 NO RMS Force 0.003990 0.001667 NO Maximum Displacement 0.024484 0.010000 NO RMS Displacement 0.007706 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 2.586115 0.000000 3 C 3.509738 1.405956 0.000000 4 C 3.509768 1.405952 2.431218 0.000000 5 C 4.837892 2.421957 1.391630 2.796488 0.000000 6 C 4.837917 2.421956 2.796486 1.391635 2.420062 7 C 5.382416 2.796301 2.417723 2.417724 1.397059 8 C 1.163938 1.422177 2.451232 2.451237 3.722359 9 H 3.488364 2.157966 1.084554 3.411829 2.155451 10 H 3.488436 2.157971 3.411835 1.084554 3.881018 11 H 5.649045 3.403461 2.145652 3.881353 1.084865 12 H 5.649083 3.403460 3.881352 2.145656 3.404410 13 H 6.467671 3.881556 3.399896 3.399903 2.155264 6 7 8 9 10 6 C 0.000000 7 C 1.397055 0.000000 8 C 3.722365 4.218478 0.000000 9 H 3.881016 3.403681 2.670684 0.000000 10 H 2.155448 3.403677 2.670709 4.304157 0.000000 11 H 3.404407 2.157278 4.594271 2.477904 4.965879 12 H 1.084866 2.157275 4.594279 4.965878 2.477896 13 H 2.155267 1.085255 5.303733 4.299578 4.299579 11 12 13 11 H 0.000000 12 H 4.302808 0.000000 13 H 2.485328 2.485336 0.000000 Framework group CS[SG(C7H5N)] Deg. of freedom 23 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.000085 3.202221 0.000000 2 6 0 0.000000 0.616106 0.000000 3 6 0 -1.215601 -0.090314 0.000000 4 6 0 1.215617 -0.090277 0.000000 5 6 0 -1.210005 -1.481933 0.000000 6 6 0 1.210058 -1.481901 0.000000 7 6 0 0.000038 -2.180195 0.000000 8 6 0 -0.000029 2.038283 0.000000 9 1 0 -2.152074 0.456746 0.000000 10 1 0 2.152083 0.456796 0.000000 11 1 0 -2.151369 -2.021158 0.000000 12 1 0 2.151439 -2.021100 0.000000 13 1 0 0.000047 -3.265450 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6612409 1.5457355 1.2142097 130 basis functions, 244 primitive gaussians, 130 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 299.4598779580 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") 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') Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -324.492102581 A.U. after 12 cycles Convg = 0.5232D-08 -V/T = 2.0097 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.008526941 RMS 0.001178072 Step number 3 out of a maximum of 67 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.24D+00 RLast= 6.46D-02 DXMaxT set to 4.24D-01 Eigenvalues --- 0.01917 0.01932 0.01949 0.01956 0.01974 Eigenvalues --- 0.01989 0.01990 0.01991 0.01992 0.15842 Eigenvalues --- 0.16000 0.16000 0.16000 0.16064 0.22000 Eigenvalues --- 0.22014 0.22569 0.25000 0.25000 0.25000 Eigenvalues --- 0.39122 0.40286 0.42108 0.43527 0.43671 Eigenvalues --- 0.43700 0.43908 0.43946 0.44416 0.44500 Eigenvalues --- 0.45198 0.52618 1.368861000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 DIIS coeff's: 1.26579 -0.25526 -0.01053 Cosine: 1.000 > 0.840 Length: 0.955 GDIIS step was calculated using 3 of the last 3 vectors. Iteration 1 RMS(Cart)= 0.00305059 RMS(Int)= 0.00000354 Iteration 2 RMS(Cart)= 0.00000472 RMS(Int)= 0.00000173 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000173 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.19952 -0.00089 -0.00010 -0.00079 -0.00089 2.19863 R2 2.65687 -0.00001 -0.00280 0.00207 -0.00072 2.65615 R3 2.65686 -0.00001 -0.00279 0.00207 -0.00072 2.65615 R4 2.68753 0.00853 0.01327 0.00568 0.01896 2.70648 R5 2.62980 0.00059 -0.00165 0.00303 0.00138 2.63118 R6 2.04951 0.00059 0.00484 -0.00245 0.00239 2.05190 R7 2.62981 0.00058 -0.00165 0.00302 0.00138 2.63119 R8 2.04951 0.00059 0.00484 -0.00245 0.00239 2.05190 R9 2.64006 0.00008 -0.00088 0.00094 0.00006 2.64012 R10 2.05010 0.00085 0.00500 -0.00185 0.00315 2.05325 R11 2.64005 0.00008 -0.00087 0.00094 0.00007 2.64012 R12 2.05010 0.00085 0.00500 -0.00185 0.00315 2.05325 R13 2.05084 0.00076 0.00505 -0.00215 0.00290 2.05374 A1 2.08877 0.00082 0.00319 0.00206 0.00526 2.09402 A2 2.09720 -0.00041 -0.00160 -0.00103 -0.00263 2.09458 A3 2.09722 -0.00041 -0.00159 -0.00103 -0.00263 2.09458 A4 2.09320 -0.00050 -0.00175 -0.00148 -0.00323 2.08997 A5 2.08647 0.00003 -0.00262 0.00189 -0.00073 2.08573 A6 2.10352 0.00048 0.00437 -0.00041 0.00397 2.10748 A7 2.09320 -0.00050 -0.00175 -0.00148 -0.00323 2.08997 A8 2.08648 0.00002 -0.00264 0.00189 -0.00075 2.08573 A9 2.10350 0.00048 0.00438 -0.00041 0.00398 2.10748 A10 2.09820 -0.00007 0.00009 -0.00042 -0.00033 2.09787 A11 2.08696 0.00016 -0.00066 0.00170 0.00104 2.08801 A12 2.09803 -0.00009 0.00056 -0.00128 -0.00071 2.09731 A13 2.09820 -0.00007 0.00009 -0.00041 -0.00033 2.09787 A14 2.08696 0.00016 -0.00066 0.00170 0.00104 2.08800 A15 2.09803 -0.00009 0.00057 -0.00128 -0.00071 2.09731 A16 2.09481 0.00032 0.00013 0.00174 0.00186 2.09667 A17 2.09418 -0.00016 -0.00006 -0.00087 -0.00093 2.09326 A18 2.09419 -0.00016 -0.00007 -0.00087 -0.00094 2.09326 A19 3.14156 0.00000 0.00000 0.00001 0.00001 3.14158 A20 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D20 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D21 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D24 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.008527 0.002500 NO RMS Force 0.001178 0.001667 YES Maximum Displacement 0.009791 0.010000 YES RMS Displacement 0.003050 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 2.595676 0.000000 3 C 3.516061 1.405574 0.000000 4 C 3.516080 1.405572 2.434263 0.000000 5 C 4.844748 2.419992 1.392363 2.798760 0.000000 6 C 4.844762 2.419992 2.798761 1.392364 2.421425 7 C 5.388204 2.792529 2.418158 2.418158 1.397093 8 C 1.163467 1.432209 2.457757 2.457761 3.729552 9 H 3.490727 2.158215 1.085820 3.414701 2.159554 10 H 3.490762 2.158214 3.414701 1.085820 3.884530 11 H 5.658105 3.404026 2.148326 3.885292 1.086533 12 H 5.658125 3.404024 3.885293 2.148326 3.406682 13 H 6.474995 3.879319 3.401519 3.401519 2.155999 6 7 8 9 10 6 C 0.000000 7 C 1.397092 0.000000 8 C 3.729556 4.224737 0.000000 9 H 3.884531 3.406806 2.672998 0.000000 10 H 2.159554 3.406805 2.673006 4.305688 0.000000 11 H 3.406680 2.158256 4.603469 2.484802 4.971061 12 H 1.086532 2.158257 4.603472 4.971061 2.484799 13 H 2.155998 1.086791 5.311528 4.304244 4.304243 11 12 13 11 H 0.000000 12 H 4.305284 0.000000 13 H 2.485425 2.485427 0.000000 Framework group CS[SG(C7H5N)] Deg. of freedom 23 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.000049 3.207346 0.000000 2 6 0 -0.000000 0.611670 0.000000 3 6 0 -1.217127 -0.091352 0.000000 4 6 0 1.217136 -0.091333 0.000000 5 6 0 -1.210697 -1.483700 0.000000 6 6 0 1.210728 -1.483682 0.000000 7 6 0 0.000021 -2.180858 0.000000 8 6 0 -0.000016 2.043879 0.000000 9 1 0 -2.152844 0.459502 0.000000 10 1 0 2.152845 0.459535 0.000000 11 1 0 -2.152622 -2.025300 0.000000 12 1 0 2.152663 -2.025265 0.000000 13 1 0 0.000029 -3.267649 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6520054 1.5415527 1.2112037 130 basis functions, 244 primitive gaussians, 130 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 299.1684323040 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") 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') SCF Done: E(RB+HF-LYP) = -324.492210904 A.U. after 10 cycles Convg = 0.1878D-08 -V/T = 2.0098 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001576144 RMS 0.000240375 Step number 4 out of a maximum of 67 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.09D+00 RLast= 2.25D-02 DXMaxT set to 4.24D-01 Eigenvalues --- 0.01917 0.01931 0.01949 0.01956 0.01974 Eigenvalues --- 0.01989 0.01990 0.01991 0.01992 0.15892 Eigenvalues --- 0.16000 0.16000 0.16000 0.16211 0.21440 Eigenvalues --- 0.22000 0.22038 0.25000 0.25000 0.25000 Eigenvalues --- 0.37648 0.40299 0.41809 0.43527 0.43699 Eigenvalues --- 0.43705 0.43908 0.43945 0.44416 0.44744 Eigenvalues --- 0.45996 0.48085 1.356491000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 DIIS coeff's: 1.32923 -0.32120 -0.01858 0.01055 Cosine: 0.997 > 0.500 Length: 1.225 GDIIS step was calculated using 4 of the last 4 vectors. Iteration 1 RMS(Cart)= 0.00068938 RMS(Int)= 0.00000052 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000046 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.19863 -0.00017 -0.00063 0.00041 -0.00022 2.19841 R2 2.65615 -0.00021 -0.00029 -0.00055 -0.00084 2.65531 R3 2.65615 -0.00021 -0.00029 -0.00055 -0.00084 2.65531 R4 2.70648 0.00158 0.00463 0.00072 0.00535 2.71183 R5 2.63118 0.00003 0.00068 -0.00055 0.00013 2.63132 R6 2.05190 -0.00036 -0.00013 -0.00054 -0.00067 2.05123 R7 2.63119 0.00003 0.00068 -0.00054 0.00013 2.63132 R8 2.05190 -0.00036 -0.00013 -0.00054 -0.00067 2.05123 R9 2.64012 -0.00006 0.00018 -0.00038 -0.00021 2.63992 R10 2.05325 -0.00030 0.00007 -0.00047 -0.00040 2.05285 R11 2.64012 -0.00006 0.00018 -0.00038 -0.00020 2.63992 R12 2.05325 -0.00030 0.00007 -0.00047 -0.00040 2.05285 R13 2.05374 -0.00028 -0.00002 -0.00034 -0.00036 2.05337 A1 2.09402 0.00024 0.00194 -0.00014 0.00181 2.09583 A2 2.09458 -0.00012 -0.00097 0.00007 -0.00090 2.09367 A3 2.09458 -0.00012 -0.00097 0.00007 -0.00091 2.09368 A4 2.08997 -0.00011 -0.00115 0.00015 -0.00100 2.08897 A5 2.08573 0.00012 -0.00009 0.00082 0.00073 2.08646 A6 2.10748 -0.00001 0.00124 -0.00097 0.00027 2.10776 A7 2.08997 -0.00011 -0.00115 0.00015 -0.00100 2.08897 A8 2.08573 0.00012 -0.00009 0.00082 0.00073 2.08646 A9 2.10748 -0.00001 0.00125 -0.00097 0.00028 2.10776 A10 2.09787 -0.00004 -0.00012 -0.00008 -0.00020 2.09767 A11 2.08801 0.00007 0.00037 0.00021 0.00058 2.08859 A12 2.09731 -0.00003 -0.00025 -0.00013 -0.00038 2.09693 A13 2.09787 -0.00004 -0.00012 -0.00008 -0.00020 2.09766 A14 2.08800 0.00007 0.00037 0.00021 0.00058 2.08859 A15 2.09731 -0.00003 -0.00025 -0.00013 -0.00038 2.09693 A16 2.09667 0.00006 0.00061 -0.00002 0.00060 2.09727 A17 2.09326 -0.00003 -0.00031 0.00001 -0.00030 2.09296 A18 2.09326 -0.00003 -0.00031 0.00001 -0.00030 2.09296 A19 3.14158 0.00000 0.00000 0.00000 0.00001 3.14158 A20 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D20 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D21 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D24 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001576 0.002500 YES RMS Force 0.000240 0.001667 YES Maximum Displacement 0.002331 0.010000 YES RMS Displacement 0.000689 0.006667 YES Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,8) 1.1635 -DE/DX = -0.0002 ! ! R2 R(2,3) 1.4056 -DE/DX = -0.0002 ! ! R3 R(2,4) 1.4056 -DE/DX = -0.0002 ! ! R4 R(2,8) 1.4322 -DE/DX = 0.0016 ! ! R5 R(3,5) 1.3924 -DE/DX = 0.0 ! ! R6 R(3,9) 1.0858 -DE/DX = -0.0004 ! ! R7 R(4,6) 1.3924 -DE/DX = 0.0 ! ! R8 R(4,10) 1.0858 -DE/DX = -0.0004 ! ! R9 R(5,7) 1.3971 -DE/DX = -0.0001 ! ! R10 R(5,11) 1.0865 -DE/DX = -0.0003 ! ! R11 R(6,7) 1.3971 -DE/DX = -0.0001 ! ! R12 R(6,12) 1.0865 -DE/DX = -0.0003 ! ! R13 R(7,13) 1.0868 -DE/DX = -0.0003 ! ! A1 A(3,2,4) 119.9787 -DE/DX = 0.0002 ! ! A2 A(3,2,8) 120.0104 -DE/DX = -0.0001 ! ! A3 A(4,2,8) 120.0109 -DE/DX = -0.0001 ! ! A4 A(2,3,5) 119.7465 -DE/DX = -0.0001 ! ! A5 A(2,3,9) 119.5037 -DE/DX = 0.0001 ! ! A6 A(5,3,9) 120.7498 -DE/DX = 0.0 ! ! A7 A(2,4,6) 119.7465 -DE/DX = -0.0001 ! ! A8 A(2,4,10) 119.5038 -DE/DX = 0.0001 ! ! A9 A(6,4,10) 120.7497 -DE/DX = 0.0 ! ! A10 A(3,5,7) 120.1989 -DE/DX = 0.0 ! ! A11 A(3,5,11) 119.634 -DE/DX = 0.0001 ! ! A12 A(7,5,11) 120.1671 -DE/DX = 0.0 ! ! A13 A(4,6,7) 120.1989 -DE/DX = 0.0 ! ! A14 A(4,6,12) 119.6338 -DE/DX = 0.0001 ! ! A15 A(7,6,12) 120.1673 -DE/DX = 0.0 ! ! A16 A(5,7,6) 120.1305 -DE/DX = 0.0001 ! ! A17 A(5,7,13) 119.9347 -DE/DX = 0.0 ! ! A18 A(6,7,13) 119.9347 -DE/DX = 0.0 ! ! A19 L(1,8,2,3,-1) 179.9991 -DE/DX = 0.0 ! ! A20 L(1,8,2,3,-2) 180.0 -DE/DX = 0.0 ! ! D1 D(4,2,3,5) 0.0 -DE/DX = 0.0 ! ! D2 D(4,2,3,9) 180.0 -DE/DX = 0.0 ! ! D3 D(8,2,3,5) 180.0 -DE/DX = 0.0 ! ! D4 D(8,2,3,9) 0.0 -DE/DX = 0.0 ! ! D5 D(3,2,4,6) 0.0 -DE/DX = 0.0 ! ! D6 D(3,2,4,10) 180.0 -DE/DX = 0.0 ! ! D7 D(8,2,4,6) 180.0 -DE/DX = 0.0 ! ! D8 D(8,2,4,10) 0.0 -DE/DX = 0.0 ! ! D9 D(2,3,5,7) 0.0 -DE/DX = 0.0 ! ! D10 D(2,3,5,11) 180.0 -DE/DX = 0.0 ! ! D11 D(9,3,5,7) 180.0 -DE/DX = 0.0 ! ! D12 D(9,3,5,11) 0.0 -DE/DX = 0.0 ! ! D13 D(2,4,6,7) 0.0 -DE/DX = 0.0 ! ! D14 D(2,4,6,12) 180.0 -DE/DX = 0.0 ! ! D15 D(10,4,6,7) 180.0 -DE/DX = 0.0 ! ! D16 D(10,4,6,12) 0.0 -DE/DX = 0.0 ! ! D17 D(3,5,7,6) 0.0 -DE/DX = 0.0 ! ! D18 D(3,5,7,13) 180.0 -DE/DX = 0.0 ! ! D19 D(11,5,7,6) 180.0 -DE/DX = 0.0 ! ! D20 D(11,5,7,13) 0.0 -DE/DX = 0.0 ! ! D21 D(4,6,7,5) 0.0 -DE/DX = 0.0 ! ! D22 D(4,6,7,13) 180.0 -DE/DX = 0.0 ! ! D23 D(12,6,7,5) 180.0 -DE/DX = 0.0 ! ! D24 D(12,6,7,13) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 2.595676 0.000000 3 C 3.516061 1.405574 0.000000 4 C 3.516080 1.405572 2.434263 0.000000 5 C 4.844748 2.419992 1.392363 2.798760 0.000000 6 C 4.844762 2.419992 2.798761 1.392364 2.421425 7 C 5.388204 2.792529 2.418158 2.418158 1.397093 8 C 1.163467 1.432209 2.457757 2.457761 3.729552 9 H 3.490727 2.158215 1.085820 3.414701 2.159554 10 H 3.490762 2.158214 3.414701 1.085820 3.884530 11 H 5.658105 3.404026 2.148326 3.885292 1.086533 12 H 5.658125 3.404024 3.885293 2.148326 3.406682 13 H 6.474995 3.879319 3.401519 3.401519 2.155999 6 7 8 9 10 6 C 0.000000 7 C 1.397092 0.000000 8 C 3.729556 4.224737 0.000000 9 H 3.884531 3.406806 2.672998 0.000000 10 H 2.159554 3.406805 2.673006 4.305688 0.000000 11 H 3.406680 2.158256 4.603469 2.484802 4.971061 12 H 1.086532 2.158257 4.603472 4.971061 2.484799 13 H 2.155998 1.086791 5.311528 4.304244 4.304243 11 12 13 11 H 0.000000 12 H 4.305284 0.000000 13 H 2.485425 2.485427 0.000000 Framework group CS[SG(C7H5N)] Deg. of freedom 23 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.000049 3.207346 0.000000 2 6 0 -0.000000 0.611670 0.000000 3 6 0 -1.217127 -0.091352 0.000000 4 6 0 1.217136 -0.091333 0.000000 5 6 0 -1.210697 -1.483700 0.000000 6 6 0 1.210728 -1.483682 0.000000 7 6 0 0.000021 -2.180858 0.000000 8 6 0 -0.000016 2.043879 0.000000 9 1 0 -2.152844 0.459502 0.000000 10 1 0 2.152845 0.459535 0.000000 11 1 0 -2.152622 -2.025300 0.000000 12 1 0 2.152663 -2.025265 0.000000 13 1 0 0.000029 -3.267649 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6520054 1.5415527 1.2112037 ********************************************************************** 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") 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -14.33550 -10.24196 -10.22845 -10.22110 -10.22109 Alpha occ. eigenvalues -- -10.21735 -10.21518 -10.21512 -0.90689 -0.87749 Alpha occ. eigenvalues -- -0.78526 -0.77165 -0.65471 -0.63118 -0.56636 Alpha occ. eigenvalues -- -0.50888 -0.47870 -0.46035 -0.44673 -0.40488 Alpha occ. eigenvalues -- -0.38589 -0.37474 -0.35671 -0.34744 -0.32985 Alpha occ. eigenvalues -- -0.27630 -0.26672 Alpha virt. eigenvalues -- -0.05209 -0.02451 0.03660 0.07235 0.07781 Alpha virt. eigenvalues -- 0.12487 0.13156 0.16373 0.16549 0.17589 Alpha virt. eigenvalues -- 0.20013 0.27919 0.28181 0.29354 0.32854 Alpha virt. eigenvalues -- 0.38239 0.44360 0.49325 0.51517 0.52737 Alpha virt. eigenvalues -- 0.53747 0.53997 0.56830 0.57525 0.58436 Alpha virt. eigenvalues -- 0.59472 0.59946 0.61718 0.62399 0.64060 Alpha virt. eigenvalues -- 0.66949 0.68824 0.72046 0.75360 0.79489 Alpha virt. eigenvalues -- 0.81710 0.81845 0.84079 0.84726 0.87496 Alpha virt. eigenvalues -- 0.87784 0.88937 0.93300 0.95584 0.98439 Alpha virt. eigenvalues -- 1.06447 1.10698 1.12506 1.16510 1.18629 Alpha virt. eigenvalues -- 1.22403 1.26650 1.32166 1.40679 1.41141 Alpha virt. eigenvalues -- 1.41987 1.43837 1.46646 1.48340 1.53651 Alpha virt. eigenvalues -- 1.54784 1.58923 1.74960 1.77909 1.80045 Alpha virt. eigenvalues -- 1.81442 1.87794 1.91459 1.94659 1.95447 Alpha virt. eigenvalues -- 1.97290 2.00969 2.03317 2.05884 2.11542 Alpha virt. eigenvalues -- 2.12415 2.13196 2.14316 2.26764 2.28196 Alpha virt. eigenvalues -- 2.28331 2.47974 2.49645 2.57032 2.62603 Alpha virt. eigenvalues -- 2.62612 2.70391 2.70913 2.71252 2.79949 Alpha virt. eigenvalues -- 2.82303 2.86047 3.14391 3.25461 3.43105 Alpha virt. eigenvalues -- 4.03404 4.06628 4.08981 4.14464 4.28575 Alpha virt. eigenvalues -- 4.29997 4.48916 4.76380 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 N -0.476492 2 C 0.125771 3 C -0.133653 4 C -0.133654 5 C -0.133458 6 C -0.133458 7 C -0.115856 8 C 0.238842 9 H 0.160439 10 H 0.160438 11 H 0.147565 12 H 0.147565 13 H 0.145950 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.476492 2 C 0.125771 3 C 0.026786 4 C 0.026784 5 C 0.014107 6 C 0.014107 7 C 0.030095 8 C 0.238842 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 918.1609 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= -4.5596 Z= 0.0000 Tot= 4.5596 1\1\GINC-CHAROLAIS\FOpt\RB3LYP\6-31G(d)\C7H5N1\MILO\04-Oct-2006\0\\#T B3LYP/6-31G* OPT=(GDIIS,LOOSE)\\Benzonitrile_12002\\0,1\N,-1.603643356 3,-2.7776602691,0.\C,-0.3058376174,-0.5297207304,0.\C,1.0997362421,-0. 5294556946,0.\C,-1.0084013403,0.6876688711,0.\C,1.7903471677,0.6795650 941,0.\C,-0.3066716671,1.8902714966,0.\C,1.0904192633,1.8886842245,0.\ C,-1.0219333793,-1.7700546788,0.\H,1.6346595725,-1.4743697725,0.\H,-2. 0941824701,0.6784633037,0.\H,2.8768780819,0.6776369774,0.\H,-0.8516154 301,2.8302657082,0.\H,1.6338117251,2.8298741716,0.\\Version=IA64L-G03R evC.02\State=1-A'\HF=-324.4922109\RMSD=1.878e-09\RMSF=4.883e-04\Dipole =0.8969194,1.5535524,0.\PG=CS [SG(C7H5N1)]\\@ Cherishing children is the mark of a civilized society. -- Joan Ganz Cooney Job cpu time: 0 days 0 hours 0 minutes 58.2 seconds. File lengths (MBytes): RWF= 21 Int= 0 D2E= 0 Chk= 30 Scr= 1 Normal termination of Gaussian 03 at Wed Oct 4 03:32:32 2006. Initial command: /usr2/g03/l1.exe /charolais/data/milo/scratch/Gau-22093.inp -scrdir=/charolais/data/milo/scratch/ Entering Link 1 = /usr2/g03/l1.exe PID= 22632. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004, 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 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 03, Revision C.02, 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., Wallingford CT, 2004. ****************************************** Gaussian 03: IA64L-G03RevC.02 12-Jun-2004 4-Oct-2006 ****************************************** %mem=1gb %nproc=10 Will use up to 10 processors via shared memory. %chk=temp.chk ------------------------------------------------- #t pbe1pbe/3-21g** guess=read geom=checkpoint nmr ------------------------------------------------- ------------------ Benzonitrile_12002 ------------------ Redundant internal coordinates taken from checkpoint file: temp.chk Charge = 0 Multiplicity = 1 N,0,-1.6036433563,-2.7776602691,0. C,0,-0.3058376174,-0.5297207304,0. C,0,1.0997362421,-0.5294556946,0. C,0,-1.0084013403,0.6876688711,0. C,0,1.7903471677,0.6795650941,0. C,0,-0.3066716671,1.8902714966,0. C,0,1.0904192633,1.8886842245,0. C,0,-1.0219333793,-1.7700546788,0. H,0,1.6346595725,-1.4743697725,0. H,0,-2.0941824701,0.6784633037,0. H,0,2.8768780819,0.6776369774,0. H,0,-0.8516154301,2.8302657082,0. H,0,1.6338117251,2.8298741716,0. Recover connectivity data from disk. Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 2.595676 0.000000 3 C 3.516061 1.405574 0.000000 4 C 3.516080 1.405572 2.434263 0.000000 5 C 4.844748 2.419992 1.392363 2.798760 0.000000 6 C 4.844762 2.419992 2.798761 1.392364 2.421425 7 C 5.388204 2.792529 2.418158 2.418158 1.397093 8 C 1.163467 1.432209 2.457757 2.457761 3.729552 9 H 3.490727 2.158215 1.085820 3.414701 2.159554 10 H 3.490762 2.158214 3.414701 1.085820 3.884530 11 H 5.658105 3.404026 2.148326 3.885292 1.086533 12 H 5.658125 3.404024 3.885293 2.148326 3.406682 13 H 6.474995 3.879319 3.401519 3.401519 2.155999 6 7 8 9 10 6 C 0.000000 7 C 1.397092 0.000000 8 C 3.729556 4.224737 0.000000 9 H 3.884531 3.406806 2.672998 0.000000 10 H 2.159554 3.406805 2.673006 4.305688 0.000000 11 H 3.406680 2.158256 4.603469 2.484802 4.971061 12 H 1.086532 2.158257 4.603472 4.971061 2.484799 13 H 2.155998 1.086791 5.311528 4.304244 4.304243 11 12 13 11 H 0.000000 12 H 4.305284 0.000000 13 H 2.485425 2.485427 0.000000 Framework group CS[SG(C7H5N)] Deg. of freedom 23 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.000049 3.207346 0.000000 2 6 0 -0.000000 0.611670 0.000000 3 6 0 -1.217127 -0.091352 0.000000 4 6 0 1.217136 -0.091333 0.000000 5 6 0 -1.210697 -1.483700 0.000000 6 6 0 1.210728 -1.483682 0.000000 7 6 0 0.000021 -2.180858 0.000000 8 6 0 -0.000016 2.043879 0.000000 9 1 0 -2.152844 0.459502 0.000000 10 1 0 2.152845 0.459535 0.000000 11 1 0 -2.152622 -2.025300 0.000000 12 1 0 2.152663 -2.025265 0.000000 13 1 0 0.000029 -3.267649 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6520054 1.5415527 1.2112037 97 basis functions, 150 primitive gaussians, 97 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 299.1684323040 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the checkpoint file: temp.chk Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") 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") SCF Done: E(RPBE+HF-PBE) = -322.340606416 A.U. after 11 cycles Convg = 0.6705D-08 -V/T = 2.0087 S**2 = 0.0000 NROrb= 97 NOA= 27 NOB= 27 NVA= 70 NVB= 70 Differentiating once with respect to magnetic field using GIAOs. Electric field/nuclear overlap derivatives assumed to be zero. Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 N Isotropic = -2.6006 Anisotropy = 381.0581 XX= -120.2381 YX= -0.0072 ZX= 0.0000 XY= -0.0097 YY= 251.4382 ZY= -0.0000 XZ= 0.0000 YZ= -0.0000 ZZ= -139.0018 Eigenvalues: -139.0018 -120.2381 251.4382 2 C Isotropic = 102.6806 Anisotropy = 127.8546 XX= 100.9189 YX= 0.0005 ZX= -0.0000 XY= 0.0002 YY= 19.2060 ZY= 0.0000 XZ= -0.0000 YZ= -0.0000 ZZ= 187.9170 Eigenvalues: 19.2060 100.9189 187.9170 3 C Isotropic = 86.8481 Anisotropy = 161.0637 XX= 16.3492 YX= 26.0518 ZX= 0.0000 XY= 37.7444 YY= 49.9711 ZY= -0.0000 XZ= 0.0000 YZ= -0.0000 ZZ= 194.2238 Eigenvalues: -2.8967 69.2170 194.2238 4 C Isotropic = 86.8485 Anisotropy = 161.0638 XX= 16.3508 YX= -26.0519 ZX= 0.0000 XY= -37.7449 YY= 49.9703 ZY= -0.0000 XZ= -0.0000 YZ= -0.0000 ZZ= 194.2243 Eigenvalues: -2.8960 69.2171 194.2243 5 C Isotropic = 91.2683 Anisotropy = 162.7155 XX= 17.9005 YX= -32.4365 ZX= 0.0000 XY= -30.4750 YY= 56.1592 ZY= 0.0000 XZ= -0.0000 YZ= -0.0000 ZZ= 199.7453 Eigenvalues: 0.2141 73.8456 199.7453 6 C Isotropic = 91.2683 Anisotropy = 162.7155 XX= 17.8995 YX= 32.4360 ZX= 0.0000 XY= 30.4745 YY= 56.1601 ZY= 0.0000 XZ= -0.0000 YZ= 0.0000 ZZ= 199.7453 Eigenvalues: 0.2141 73.8456 199.7453 7 C Isotropic = 88.7938 Anisotropy = 166.4948 XX= 69.5713 YX= 0.0007 ZX= 0.0000 XY= 0.0006 YY= -2.9803 ZY= 0.0000 XZ= -0.0000 YZ= 0.0000 ZZ= 199.7903 Eigenvalues: -2.9803 69.5713 199.7903 8 C Isotropic = 96.8184 Anisotropy = 291.5930 XX= 5.1691 YX= -0.0082 ZX= 0.0000 XY= -0.0066 YY= 291.2138 ZY= 0.0000 XZ= 0.0000 YZ= -0.0000 ZZ= -5.9276 Eigenvalues: -5.9276 5.1691 291.2138 9 H Isotropic = 24.1413 Anisotropy = 4.9087 XX= 25.9756 YX= 1.1841 ZX= -0.0000 XY= 1.8496 YY= 25.8139 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 20.6343 Eigenvalues: 20.6343 24.3757 27.4137 10 H Isotropic = 24.1413 Anisotropy = 4.9087 XX= 25.9757 YX= -1.1841 ZX= 0.0000 XY= -1.8496 YY= 25.8138 ZY= 0.0000 XZ= -0.0000 YZ= 0.0000 ZZ= 20.6344 Eigenvalues: 20.6344 24.3758 27.4137 11 H Isotropic = 24.4630 Anisotropy = 2.9694 XX= 25.6572 YX= -0.1080 ZX= -0.0000 XY= -0.0158 YY= 26.4377 ZY= -0.0000 XZ= -0.0000 YZ= -0.0000 ZZ= 21.2941 Eigenvalues: 21.2941 25.6523 26.4426 12 H Isotropic = 24.4630 Anisotropy = 2.9694 XX= 25.6572 YX= 0.1079 ZX= 0.0000 XY= 0.0158 YY= 26.4378 ZY= 0.0000 XZ= 0.0000 YZ= -0.0000 ZZ= 21.2941 Eigenvalues: 21.2941 25.6523 26.4426 13 H Isotropic = 24.3997 Anisotropy = 2.7847 XX= 26.2562 YX= 0.0000 ZX= -0.0000 XY= 0.0000 YY= 25.5283 ZY= -0.0000 XZ= -0.0000 YZ= -0.0000 ZZ= 21.4147 Eigenvalues: 21.4147 25.5283 26.2562 End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** 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") 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -14.32634 -10.23879 -10.22058 -10.21571 -10.21561 Alpha occ. eigenvalues -- -10.21136 -10.20919 -10.20867 -0.95845 -0.91755 Alpha occ. eigenvalues -- -0.81672 -0.80155 -0.68196 -0.65632 -0.59116 Alpha occ. eigenvalues -- -0.52495 -0.50822 -0.47755 -0.46545 -0.42829 Alpha occ. eigenvalues -- -0.39982 -0.39005 -0.36913 -0.36405 -0.35093 Alpha occ. eigenvalues -- -0.29170 -0.28166 Alpha virt. eigenvalues -- -0.04594 -0.01779 0.04676 0.08885 0.09852 Alpha virt. eigenvalues -- 0.15646 0.16525 0.17908 0.20018 0.21337 Alpha virt. eigenvalues -- 0.22758 0.30909 0.30927 0.32075 0.36758 Alpha virt. eigenvalues -- 0.50656 0.52200 0.56720 0.67566 0.68217 Alpha virt. eigenvalues -- 0.70886 0.73540 0.73565 0.73726 0.78157 Alpha virt. eigenvalues -- 0.79563 0.80382 0.81803 0.82753 0.87161 Alpha virt. eigenvalues -- 0.87612 0.93384 0.94824 0.95039 0.97090 Alpha virt. eigenvalues -- 1.00313 1.05216 1.10898 1.14458 1.19990 Alpha virt. eigenvalues -- 1.22055 1.24619 1.28614 1.28991 1.32344 Alpha virt. eigenvalues -- 1.44140 1.47898 1.50911 1.51409 1.51839 Alpha virt. eigenvalues -- 1.73917 1.83521 1.86272 2.01699 2.03543 Alpha virt. eigenvalues -- 2.08770 2.11879 2.26893 2.32068 2.38302 Alpha virt. eigenvalues -- 2.39263 2.47802 2.55188 2.59515 2.62593 Alpha virt. eigenvalues -- 2.72512 2.76064 2.86758 2.89258 3.00409 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 N -0.495257 2 C -0.070857 3 C -0.092536 4 C -0.092538 5 C -0.138167 6 C -0.138167 7 C -0.139668 8 C 0.336959 9 H 0.168059 10 H 0.168059 11 H 0.165140 12 H 0.165140 13 H 0.163833 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.495257 2 C -0.070857 3 C 0.075523 4 C 0.075521 5 C 0.026973 6 C 0.026973 7 C 0.024165 8 C 0.336959 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 918.3646 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= -4.2791 Z= 0.0000 Tot= 4.2791 1\1\GINC-CHAROLAIS\SP\RPBE1PBE\3-21G**\C7H5N1\MILO\04-Oct-2006\0\\#T P BE1PBE/3-21G** GUESS=READ GEOM=CHECKPOINT NMR\\Benzonitrile_12002\\0,1 \N,0,-1.6036433563,-2.7776602691,0.\C,0,-0.3058376174,-0.5297207304,0. \C,0,1.0997362421,-0.5294556946,0.\C,0,-1.0084013403,0.6876688711,0.\C ,0,1.7903471677,0.6795650941,0.\C,0,-0.3066716671,1.8902714966,0.\C,0, 1.0904192633,1.8886842245,0.\C,0,-1.0219333793,-1.7700546788,0.\H,0,1. 6346595725,-1.4743697725,0.\H,0,-2.0941824701,0.6784633037,0.\H,0,2.87 68780819,0.6776369774,0.\H,0,-0.8516154301,2.8302657082,0.\H,0,1.63381 17251,2.8298741716,0.\\Version=IA64L-G03RevC.02\State=1-A'\HF=-322.340 6064\RMSD=6.705e-09\Dipole=0.8417466,1.457985,0.\PG=CS [SG(C7H5N1)]\\@ WORK FAITHFULLY FOR EIGHT HOURS A DAY AND DON'T WORRY. IN TIME YOU MAY BECOME BOSS AND WORK TWELVE HOURS A DAY AND HAVE ALL THE WORRY. Job cpu time: 0 days 0 hours 0 minutes 13.2 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 30 Scr= 1 Normal termination of Gaussian 03 at Wed Oct 4 03:32:46 2006.