Entering Gaussian System, Link 0=g03 Initial command: /usr2/g03/l1.exe /charolais/data/milo/scratch/Gau-5384.inp -scrdir=/charolais/data/milo/scratch/ Entering Link 1 = /usr2/g03/l1.exe PID= 5385. 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 16-Jan-2007 ****************************************** %mem=1gb %nproc=4 Will use up to 4 processors via shared memory. %chk=temp.chk --------------------------------- #t b3lyp/6-31g* opt=(gdiis,loose) --------------------------------- ---------------------- isonicotinic_acid_9649 ---------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.2955 -1.279 -0.0573 C 0.3135 1.1442 -0.0255 C 1.7037 -1.2661 -0.05 C 1.7203 1.1112 -0.0298 C -0.4325 -0.0618 -0.0388 C -1.8257 -0.0493 -0.0267 N 2.3622 -0.0827 -0.0388 O -2.475 0.8899 0.4282 O -2.4926 -0.9787 -0.4588 H -0.1767 -2.1872 -0.0639 H -0.1461 2.0584 -0.0207 H 2.2408 -2.1354 -0.0505 H 2.2682 1.973 -0.0264 H -3.3559 0.8637 0.4592 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 1.4083 estimate D2E/DX2 ! ! R2 R(1,5) 1.4184 estimate D2E/DX2 ! ! R3 R(1,10) 1.0236 estimate D2E/DX2 ! ! R4 R(2,4) 1.4072 estimate D2E/DX2 ! ! R5 R(2,5) 1.4181 estimate D2E/DX2 ! ! R6 R(2,11) 1.0232 estimate D2E/DX2 ! ! R7 R(3,7) 1.3543 estimate D2E/DX2 ! ! R8 R(3,12) 1.0218 estimate D2E/DX2 ! ! R9 R(4,7) 1.3555 estimate D2E/DX2 ! ! R10 R(4,13) 1.0212 estimate D2E/DX2 ! ! R11 R(5,6) 1.3933 estimate D2E/DX2 ! ! R12 R(6,8) 1.2291 estimate D2E/DX2 ! ! R13 R(6,9) 1.2228 estimate D2E/DX2 ! ! R14 R(8,14) 0.8818 estimate D2E/DX2 ! ! A1 A(3,1,5) 120.3507 estimate D2E/DX2 ! ! A2 A(3,1,10) 117.9972 estimate D2E/DX2 ! ! A3 A(5,1,10) 121.6473 estimate D2E/DX2 ! ! A4 A(4,2,5) 120.3925 estimate D2E/DX2 ! ! A5 A(4,2,11) 118.0345 estimate D2E/DX2 ! ! A6 A(5,2,11) 121.5709 estimate D2E/DX2 ! ! A7 A(1,3,7) 119.6198 estimate D2E/DX2 ! ! A8 A(1,3,12) 121.1845 estimate D2E/DX2 ! ! A9 A(7,3,12) 119.1955 estimate D2E/DX2 ! ! A10 A(2,4,7) 119.6089 estimate D2E/DX2 ! ! A11 A(2,4,13) 121.1019 estimate D2E/DX2 ! ! A12 A(7,4,13) 119.2892 estimate D2E/DX2 ! ! A13 A(1,5,2) 117.3808 estimate D2E/DX2 ! ! A14 A(1,5,6) 121.4008 estimate D2E/DX2 ! ! A15 A(2,5,6) 121.2175 estimate D2E/DX2 ! ! A16 A(5,6,8) 122.5689 estimate D2E/DX2 ! ! A17 A(5,6,9) 122.3748 estimate D2E/DX2 ! ! A18 A(8,6,9) 115.0537 estimate D2E/DX2 ! ! A19 A(3,7,4) 122.6433 estimate D2E/DX2 ! ! A20 A(6,8,14) 121.2003 estimate D2E/DX2 ! ! D1 D(5,1,3,7) -0.6637 estimate D2E/DX2 ! ! D2 D(5,1,3,12) 179.1726 estimate D2E/DX2 ! ! D3 D(10,1,3,7) -179.8843 estimate D2E/DX2 ! ! D4 D(10,1,3,12) -0.048 estimate D2E/DX2 ! ! D5 D(3,1,5,2) 0.5637 estimate D2E/DX2 ! ! D6 D(3,1,5,6) -179.0914 estimate D2E/DX2 ! ! D7 D(10,1,5,2) 179.7552 estimate D2E/DX2 ! ! D8 D(10,1,5,6) 0.1002 estimate D2E/DX2 ! ! D9 D(5,2,4,7) -0.3876 estimate D2E/DX2 ! ! D10 D(5,2,4,13) 179.6027 estimate D2E/DX2 ! ! D11 D(11,2,4,7) -179.8732 estimate D2E/DX2 ! ! D12 D(11,2,4,13) 0.1171 estimate D2E/DX2 ! ! D13 D(4,2,5,1) -0.0451 estimate D2E/DX2 ! ! D14 D(4,2,5,6) 179.6106 estimate D2E/DX2 ! ! D15 D(11,2,5,1) 179.422 estimate D2E/DX2 ! ! D16 D(11,2,5,6) -0.9223 estimate D2E/DX2 ! ! D17 D(1,3,7,4) 0.2205 estimate D2E/DX2 ! ! D18 D(12,3,7,4) -179.6191 estimate D2E/DX2 ! ! D19 D(2,4,7,3) 0.3042 estimate D2E/DX2 ! ! D20 D(13,4,7,3) -179.6863 estimate D2E/DX2 ! ! D21 D(1,5,6,8) 154.8725 estimate D2E/DX2 ! ! D22 D(1,5,6,9) -24.5108 estimate D2E/DX2 ! ! D23 D(2,5,6,8) -24.7694 estimate D2E/DX2 ! ! D24 D(2,5,6,9) 155.8473 estimate D2E/DX2 ! ! D25 D(5,6,8,14) -177.2773 estimate D2E/DX2 ! ! D26 D(9,6,8,14) 2.1477 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Number of steps in this run= 70 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.423475 0.000000 3 C 1.408278 2.782589 0.000000 4 C 2.782781 1.407194 2.377444 0.000000 5 C 1.418415 1.418143 2.452308 2.451644 0.000000 6 C 2.452058 2.449616 3.733338 3.731070 1.393309 7 N 2.388038 2.388018 1.354320 1.355549 2.794778 8 O 3.551832 2.836590 4.726367 4.226024 2.301223 9 O 2.832823 3.545229 4.225950 4.722314 2.293713 10 H 1.023642 3.367491 2.093925 3.805156 2.140885 11 H 3.366688 1.023238 3.804592 2.093017 2.139533 12 H 2.125479 3.804062 1.021841 3.288124 3.383266 13 H 3.803683 2.123149 3.288006 1.021227 3.381471 14 H 4.265051 3.711888 5.513156 5.105701 3.106577 6 7 8 9 10 6 C 0.000000 7 N 4.188051 0.000000 8 O 1.229073 4.956061 0.000000 9 O 1.222804 4.954624 2.068513 0.000000 10 H 2.700222 3.297812 3.872065 2.641933 0.000000 11 H 2.695087 3.297909 2.643989 3.862897 4.245930 12 H 4.570427 2.056320 5.623199 4.889759 2.418092 13 H 4.566149 2.057885 4.886483 5.618249 4.825578 14 H 1.846938 5.817245 0.881835 2.232140 4.437222 11 12 13 14 11 H 0.000000 12 H 4.825571 0.000000 13 H 2.415817 4.108562 0.000000 14 H 3.458385 6.370043 5.752987 0.000000 Framework group C1[X(C6H5NO2)] Deg. of freedom 36 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.513464 1.211034 -0.115915 2 6 0 0.462993 -1.198876 0.135123 3 6 0 1.920532 1.155967 -0.135250 4 6 0 1.870102 -1.206984 0.121965 5 6 0 -0.248609 0.021890 0.014788 6 6 0 -1.641650 0.049043 0.017675 7 7 0 2.545339 -0.039545 -0.014622 8 8 0 -2.322933 -0.917211 -0.318222 9 8 0 -2.276508 1.041621 0.344776 10 1 0 0.067080 2.127322 -0.210792 11 1 0 -0.022121 -2.093509 0.241480 12 1 0 2.481793 2.003245 -0.241386 13 1 0 2.393494 -2.079061 0.213875 14 1 0 -3.203079 -0.868903 -0.343565 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1435891 1.2268916 0.9632464 145 basis functions, 272 primitive gaussians, 145 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 412.9339150448 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 Big=F Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+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) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -436.794934804 A.U. after 15 cycles Convg = 0.7049D-08 -V/T = 2.0071 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) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.20192 -19.11422 -14.34084 -10.31525 -10.23195 Alpha occ. eigenvalues -- -10.23122 -10.22618 -10.21192 -10.21071 -1.17059 Alpha occ. eigenvalues -- -1.00569 -0.93897 -0.83230 -0.77812 -0.72897 Alpha occ. eigenvalues -- -0.65572 -0.64224 -0.57400 -0.50416 -0.49780 Alpha occ. eigenvalues -- -0.48234 -0.47268 -0.46038 -0.44967 -0.39885 Alpha occ. eigenvalues -- -0.39523 -0.37493 -0.32112 -0.28786 -0.27356 Alpha occ. eigenvalues -- -0.25959 -0.25236 Alpha virt. eigenvalues -- -0.06716 -0.02571 0.05160 0.08689 0.12440 Alpha virt. eigenvalues -- 0.14362 0.15185 0.17559 0.19049 0.20836 Alpha virt. eigenvalues -- 0.26725 0.28952 0.30236 0.31069 0.37598 Alpha virt. eigenvalues -- 0.40268 0.45209 0.45744 0.49238 0.53236 Alpha virt. eigenvalues -- 0.54799 0.56327 0.57213 0.57721 0.60229 Alpha virt. eigenvalues -- 0.60710 0.61736 0.62504 0.64145 0.65835 Alpha virt. eigenvalues -- 0.69539 0.72136 0.73412 0.81398 0.84675 Alpha virt. eigenvalues -- 0.85156 0.86267 0.86810 0.88173 0.88548 Alpha virt. eigenvalues -- 0.91947 0.92994 0.95509 0.97173 0.98495 Alpha virt. eigenvalues -- 1.01435 1.03162 1.06512 1.11796 1.13162 Alpha virt. eigenvalues -- 1.16514 1.19195 1.21081 1.25980 1.28296 Alpha virt. eigenvalues -- 1.35594 1.38812 1.40351 1.43819 1.46364 Alpha virt. eigenvalues -- 1.48160 1.48232 1.51664 1.52938 1.66747 Alpha virt. eigenvalues -- 1.69577 1.72704 1.77452 1.80416 1.80863 Alpha virt. eigenvalues -- 1.82656 1.83726 1.90616 1.93386 2.00166 Alpha virt. eigenvalues -- 2.00979 2.03809 2.07014 2.10473 2.12014 Alpha virt. eigenvalues -- 2.15630 2.16530 2.17197 2.26321 2.26826 Alpha virt. eigenvalues -- 2.30693 2.32452 2.40510 2.49116 2.55909 Alpha virt. eigenvalues -- 2.56835 2.61849 2.64834 2.68321 2.70823 Alpha virt. eigenvalues -- 2.72093 2.75160 2.77806 2.88741 2.93659 Alpha virt. eigenvalues -- 2.97567 3.15008 3.27065 3.42630 3.89646 Alpha virt. eigenvalues -- 4.00912 4.09705 4.11734 4.21193 4.30916 Alpha virt. eigenvalues -- 4.33428 4.39692 4.66846 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 C -0.161710 2 C -0.176345 3 C 0.057290 4 C 0.059332 5 C 0.138859 6 C 0.441561 7 N -0.419114 8 O -0.484109 9 O -0.499048 10 H 0.159661 11 H 0.146795 12 H 0.159882 13 H 0.157636 14 H 0.419309 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.002048 2 C -0.029550 3 C 0.217172 4 C 0.216968 5 C 0.138859 6 C 0.441561 7 N -0.419114 8 O -0.064799 9 O -0.499048 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 1127.4048 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.9802 Y= -1.8468 Z= -0.7198 Tot= 2.2113 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Internal Forces: Max 0.142804103 RMS 0.031548588 Step number 1 out of a maximum of 70 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- first step. Eigenvalues --- 0.01866 0.01909 0.01922 0.01966 0.01990 Eigenvalues --- 0.02070 0.02093 0.02177 0.02225 0.02716 Eigenvalues --- 0.03953 0.15999 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.22000 0.22853 0.23873 0.24999 Eigenvalues --- 0.25000 0.25000 0.40301 0.40982 0.43200 Eigenvalues --- 0.43762 0.43825 0.44046 0.44143 0.44365 Eigenvalues --- 0.46748 0.51891 0.53347 0.76356 0.91474 Eigenvalues --- 0.941511000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Quadratic step=5.954D-01 exceeds max=3.000D-01 adjusted using Lamda=-2.854D-01. Angle between NR and scaled steps= 23.49 degrees. Angle between quadratic step and forces= 18.36 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03658079 RMS(Int)= 0.00114119 Iteration 2 RMS(Cart)= 0.00178528 RMS(Int)= 0.00003108 Iteration 3 RMS(Cart)= 0.00000316 RMS(Int)= 0.00003098 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003098 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66126 -0.00937 0.00000 -0.01294 -0.01293 2.64833 R2 2.68042 -0.02071 0.00000 -0.02856 -0.02860 2.65181 R3 1.93440 0.05119 0.00000 0.07081 0.07081 2.00521 R4 2.65921 -0.00752 0.00000 -0.01026 -0.01026 2.64895 R5 2.67990 -0.01614 0.00000 -0.02208 -0.02212 2.65778 R6 1.93364 0.05218 0.00000 0.07211 0.07211 2.00575 R7 2.55929 -0.01858 0.00000 -0.02298 -0.02294 2.53636 R8 1.93100 0.05313 0.00000 0.07320 0.07320 2.00420 R9 2.56162 -0.02169 0.00000 -0.02678 -0.02674 2.53487 R10 1.92984 0.05390 0.00000 0.07416 0.07416 2.00400 R11 2.63297 0.06824 0.00000 0.09064 0.09064 2.72362 R12 2.32261 0.14280 0.00000 0.11899 0.11899 2.44161 R13 2.31077 0.03369 0.00000 0.02746 0.02746 2.33823 R14 1.66643 0.11219 0.00000 0.10696 0.10696 1.77339 A1 2.10052 -0.00668 0.00000 -0.01287 -0.01291 2.08760 A2 2.05944 0.01027 0.00000 0.02200 0.02203 2.08147 A3 2.12315 -0.00359 0.00000 -0.00912 -0.00909 2.11405 A4 2.10125 -0.00599 0.00000 -0.01125 -0.01131 2.08994 A5 2.06009 0.00808 0.00000 0.01703 0.01706 2.07715 A6 2.12181 -0.00209 0.00000 -0.00578 -0.00575 2.11606 A7 2.08776 0.01921 0.00000 0.03677 0.03681 2.12457 A8 2.11507 -0.00568 0.00000 -0.00958 -0.00960 2.10547 A9 2.08035 -0.01352 0.00000 -0.02719 -0.02721 2.05314 A10 2.08757 0.01728 0.00000 0.03322 0.03325 2.12082 A11 2.11363 -0.00408 0.00000 -0.00636 -0.00638 2.10725 A12 2.08199 -0.01320 0.00000 -0.02685 -0.02687 2.05512 A13 2.04868 0.00006 0.00000 0.00133 0.00124 2.04992 A14 2.11884 -0.00565 0.00000 -0.01117 -0.01113 2.10772 A15 2.11564 0.00560 0.00000 0.00985 0.00989 2.12554 A16 2.13923 -0.04415 0.00000 -0.08247 -0.08247 2.05676 A17 2.13584 -0.01021 0.00000 -0.01906 -0.01906 2.11678 A18 2.00807 0.05437 0.00000 0.10156 0.10155 2.10962 A19 2.14053 -0.02388 0.00000 -0.04720 -0.04708 2.09345 A20 2.11534 -0.03484 0.00000 -0.07823 -0.07823 2.03712 D1 -0.01158 -0.00005 0.00000 -0.00009 -0.00009 -0.01167 D2 3.12715 0.00021 0.00000 0.00070 0.00071 3.12786 D3 -3.13957 -0.00043 0.00000 -0.00138 -0.00140 -3.14097 D4 -0.00084 -0.00018 0.00000 -0.00059 -0.00060 -0.00144 D5 0.00984 -0.00021 0.00000 -0.00059 -0.00059 0.00925 D6 -3.12573 -0.00073 0.00000 -0.00227 -0.00226 -3.12800 D7 3.13732 0.00030 0.00000 0.00100 0.00099 3.13831 D8 0.00175 -0.00022 0.00000 -0.00068 -0.00069 0.00106 D9 -0.00677 -0.00042 0.00000 -0.00131 -0.00131 -0.00808 D10 3.13466 -0.00007 0.00000 -0.00022 -0.00021 3.13445 D11 -3.13938 -0.00039 0.00000 -0.00122 -0.00123 -3.14061 D12 0.00204 -0.00004 0.00000 -0.00014 -0.00014 0.00191 D13 -0.00079 0.00027 0.00000 0.00097 0.00096 0.00017 D14 3.13480 0.00075 0.00000 0.00257 0.00257 3.13737 D15 3.13150 0.00030 0.00000 0.00101 0.00100 3.13250 D16 -0.01610 0.00078 0.00000 0.00261 0.00261 -0.01349 D17 0.00385 0.00001 0.00000 -0.00001 -0.00000 0.00385 D18 -3.13494 -0.00025 0.00000 -0.00081 -0.00080 -3.13575 D19 0.00531 0.00025 0.00000 0.00078 0.00078 0.00609 D20 -3.13612 -0.00009 0.00000 -0.00029 -0.00029 -3.13641 D21 2.70303 0.00307 0.00000 0.00990 0.00987 2.71291 D22 -0.42779 0.00172 0.00000 0.00570 0.00573 -0.42207 D23 -0.43231 0.00255 0.00000 0.00819 0.00816 -0.42414 D24 2.72005 0.00119 0.00000 0.00398 0.00401 2.72406 D25 -3.09407 -0.00193 0.00000 -0.00616 -0.00622 -3.10030 D26 0.03749 -0.00099 0.00000 -0.00284 -0.00278 0.03471 Item Value Threshold Converged? Maximum Force 0.142804 0.002500 NO RMS Force 0.031549 0.001667 NO Maximum Displacement 0.118708 0.010000 NO RMS Displacement 0.036039 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.401447 0.000000 3 C 1.401434 2.744292 0.000000 4 C 2.748963 1.401764 2.323414 0.000000 5 C 1.403280 1.406436 2.424176 2.428840 0.000000 6 C 2.472948 2.488120 3.749869 3.761650 1.441276 7 N 2.396643 2.393741 1.342183 1.341398 2.801792 8 O 3.591176 2.829156 4.739133 4.213454 2.342257 9 O 2.845075 3.582863 4.231958 4.743865 2.336731 10 H 1.061113 3.378014 2.131579 3.808962 2.152811 11 H 3.378495 1.061397 3.804512 2.129478 2.157098 12 H 2.145595 3.804532 1.060577 3.269043 3.389997 13 H 3.809127 2.146866 3.269876 1.060469 3.394968 14 H 4.340718 3.760386 5.570721 5.149100 3.187454 6 7 8 9 10 6 C 0.000000 7 N 4.243015 0.000000 8 O 1.292042 4.982095 0.000000 9 O 1.237336 4.996018 2.200235 0.000000 10 H 2.709186 3.342047 3.932338 2.621003 0.000000 11 H 2.734624 3.338342 2.598525 3.914571 4.283406 12 H 4.613776 2.060796 5.676285 4.911658 2.460524 13 H 4.629414 2.061218 4.886402 5.678167 4.868667 14 H 1.907963 5.894610 0.938435 2.359741 4.518110 11 12 13 14 11 H 0.000000 12 H 4.864265 0.000000 13 H 2.458585 4.116653 0.000000 14 H 3.470556 6.464124 5.811083 0.000000 Framework group C1[X(C6H5NO2)] Deg. of freedom 36 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.520435 1.201215 -0.126072 2 6 0 0.466276 -1.183909 0.148162 3 6 0 1.919682 1.125348 -0.145240 4 6 0 1.867938 -1.180949 0.131471 5 6 0 -0.235673 0.027803 0.017461 6 6 0 -1.676158 0.075141 0.023629 7 7 0 2.564984 -0.044437 -0.016227 8 8 0 -2.316505 -0.991724 -0.324402 9 8 0 -2.283820 1.104197 0.344238 10 1 0 0.050814 2.146834 -0.232000 11 1 0 -0.045153 -2.106172 0.268302 12 1 0 2.506752 2.000418 -0.265345 13 1 0 2.413115 -2.084612 0.235250 14 1 0 -3.252816 -0.933093 -0.347769 --------------------------------------------------------------------- Rotational constants (GHZ): 4.0544634 1.2164374 0.9528276 145 basis functions, 272 primitive gaussians, 145 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 409.3050388157 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+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) = -436.841007173 A.U. after 13 cycles Convg = 0.7745D-08 -V/T = 2.0085 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.047380637 RMS 0.011613306 Step number 2 out of a maximum of 70 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.67D-01 RLast= 3.00D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.01866 0.01910 0.01923 0.01966 0.01993 Eigenvalues --- 0.02069 0.02092 0.02177 0.02220 0.02766 Eigenvalues --- 0.03953 0.15661 0.15999 0.16000 0.16000 Eigenvalues --- 0.16032 0.22000 0.22697 0.23898 0.24640 Eigenvalues --- 0.25000 0.27421 0.40201 0.41021 0.43183 Eigenvalues --- 0.43789 0.43911 0.44100 0.44193 0.45112 Eigenvalues --- 0.45956 0.52235 0.53280 0.73131 0.85672 Eigenvalues --- 1.005251000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 DIIS coeff's: 1.55276 -0.55276 Cosine: 1.000 > 0.970 Length: 1.000 GDIIS step was calculated using 2 of the last 2 vectors. Iteration 1 RMS(Cart)= 0.05428086 RMS(Int)= 0.00351799 Iteration 2 RMS(Cart)= 0.00455193 RMS(Int)= 0.00011049 Iteration 3 RMS(Cart)= 0.00002215 RMS(Int)= 0.00010901 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00010901 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.64833 -0.00490 -0.00715 -0.00635 -0.01349 2.63484 R2 2.65181 -0.00670 -0.01581 0.00056 -0.01532 2.63650 R3 2.00521 0.01777 0.03914 0.00323 0.04238 2.04759 R4 2.64895 -0.00426 -0.00567 -0.00625 -0.01193 2.63702 R5 2.65778 -0.00617 -0.01223 -0.00303 -0.01533 2.64245 R6 2.00575 0.01792 0.03986 0.00262 0.04248 2.04823 R7 2.53636 -0.00512 -0.01268 0.00268 -0.00992 2.52644 R8 2.00420 0.01951 0.04046 0.00711 0.04758 2.05178 R9 2.53487 -0.00564 -0.01478 0.00411 -0.01061 2.52426 R10 2.00400 0.01972 0.04099 0.00696 0.04795 2.05195 R11 2.72362 0.02995 0.05010 0.02502 0.07513 2.79874 R12 2.44161 0.04738 0.06577 0.00230 0.06808 2.50968 R13 2.33823 -0.01664 0.01518 -0.04533 -0.03015 2.30807 R14 1.77339 0.03398 0.05912 -0.00477 0.05435 1.82774 A1 2.08760 -0.00406 -0.00714 -0.01279 -0.02004 2.06756 A2 2.08147 0.00603 0.01217 0.02245 0.03456 2.11603 A3 2.11405 -0.00196 -0.00503 -0.00942 -0.01450 2.09955 A4 2.08994 -0.00419 -0.00625 -0.01547 -0.02180 2.06814 A5 2.07715 0.00494 0.00943 0.01855 0.02802 2.10517 A6 2.11606 -0.00075 -0.00318 -0.00305 -0.00620 2.10986 A7 2.12457 0.00928 0.02035 0.01946 0.03990 2.16447 A8 2.10547 -0.00295 -0.00531 -0.00633 -0.01170 2.09377 A9 2.05314 -0.00632 -0.01504 -0.01312 -0.02822 2.02492 A10 2.12082 0.00910 0.01838 0.02266 0.04109 2.16190 A11 2.10725 -0.00265 -0.00353 -0.00792 -0.01149 2.09575 A12 2.05512 -0.00645 -0.01485 -0.01474 -0.02964 2.02549 A13 2.04992 0.00197 0.00069 0.01225 0.01271 2.06263 A14 2.10772 -0.00512 -0.00615 -0.02003 -0.02620 2.08152 A15 2.12554 0.00315 0.00547 0.00787 0.01331 2.13885 A16 2.05676 -0.01994 -0.04558 -0.03184 -0.07748 1.97928 A17 2.11678 0.00669 -0.01054 0.06287 0.05227 2.16905 A18 2.10962 0.01325 0.05614 -0.03092 0.02515 2.13477 A19 2.09345 -0.01209 -0.02603 -0.02613 -0.05192 2.04153 A20 2.03712 -0.02718 -0.04324 -0.14876 -0.19200 1.84512 D1 -0.01167 0.00000 -0.00005 0.00189 0.00193 -0.00975 D2 3.12786 0.00020 0.00039 0.00970 0.01026 3.13812 D3 -3.14097 -0.00040 -0.00077 -0.01989 -0.02092 3.12130 D4 -0.00144 -0.00020 -0.00033 -0.01208 -0.01259 -0.01403 D5 0.00925 -0.00013 -0.00033 -0.00533 -0.00568 0.00357 D6 -3.12800 -0.00063 -0.00125 -0.02963 -0.03066 3.12453 D7 3.13831 0.00033 0.00054 0.01710 0.01730 -3.12758 D8 0.00106 -0.00016 -0.00038 -0.00720 -0.00768 -0.00662 D9 -0.00808 -0.00028 -0.00073 -0.00948 -0.01016 -0.01824 D10 3.13445 -0.00003 -0.00012 -0.00113 -0.00117 3.13328 D11 -3.14061 -0.00031 -0.00068 -0.01330 -0.01401 3.12856 D12 0.00191 -0.00007 -0.00007 -0.00494 -0.00502 -0.00311 D13 0.00017 0.00019 0.00053 0.00881 0.00913 0.00930 D14 3.13737 0.00066 0.00142 0.03331 0.03489 -3.11093 D15 3.13250 0.00025 0.00055 0.01283 0.01318 -3.13751 D16 -0.01349 0.00073 0.00144 0.03732 0.03893 0.02544 D17 0.00385 -0.00001 -0.00000 -0.00197 -0.00199 0.00186 D18 -3.13575 -0.00021 -0.00044 -0.00957 -0.01003 3.13741 D19 0.00609 0.00018 0.00043 0.00592 0.00639 0.01248 D20 -3.13641 -0.00005 -0.00016 -0.00219 -0.00227 -3.13867 D21 2.71291 0.00254 0.00546 0.10398 0.10938 2.82229 D22 -0.42207 0.00178 0.00316 0.08612 0.08915 -0.33292 D23 -0.42414 0.00203 0.00451 0.07861 0.08326 -0.34088 D24 2.72406 0.00127 0.00222 0.06075 0.06303 2.78709 D25 -3.10030 -0.00174 -0.00344 -0.04295 -0.04631 3.13658 D26 0.03471 -0.00101 -0.00153 -0.02479 -0.02641 0.00830 Item Value Threshold Converged? Maximum Force 0.047381 0.002500 NO RMS Force 0.011613 0.001667 NO Maximum Displacement 0.234707 0.010000 NO RMS Displacement 0.055796 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.396751 0.000000 3 C 1.394297 2.720029 0.000000 4 C 2.722971 1.395453 2.278509 0.000000 5 C 1.395176 1.398323 2.396822 2.400938 0.000000 6 C 2.481936 2.525286 3.753316 3.782581 1.481031 7 N 2.411854 2.410222 1.336933 1.335782 2.809628 8 O 3.608713 2.790914 4.732030 4.176668 2.349425 9 O 2.881951 3.629414 4.263096 4.775507 2.392229 10 H 1.083537 3.386982 2.164518 3.805911 2.155405 11 H 3.390610 1.083876 3.803119 2.159331 2.164746 12 H 2.152939 3.805461 1.085753 3.247192 3.385915 13 H 3.808489 2.155263 3.247725 1.085845 3.390850 14 H 4.301770 3.739731 5.527173 5.126515 3.160746 6 7 8 9 10 6 C 0.000000 7 N 4.290105 0.000000 8 O 1.328068 4.991764 0.000000 9 O 1.221379 5.060786 2.233763 0.000000 10 H 2.689451 3.384009 3.959038 2.616400 0.000000 11 H 2.769977 3.378668 2.515491 3.956412 4.301499 12 H 4.631652 2.059079 5.700875 4.952275 2.498600 13 H 4.673884 2.058496 4.854513 5.733773 4.891088 14 H 1.842596 5.894676 0.967197 2.245262 4.458455 11 12 13 14 11 H 0.000000 12 H 4.888143 0.000000 13 H 2.491683 4.111034 0.000000 14 H 3.439605 6.441740 5.812566 0.000000 Framework group C1[X(C6H5NO2)] Deg. of freedom 36 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.523629 1.202368 -0.115796 2 6 0 0.472614 -1.183264 0.109092 3 6 0 1.914996 1.112036 -0.113825 4 6 0 1.867754 -1.154393 0.115680 5 6 0 -0.219174 0.026686 -0.003860 6 6 0 -1.698025 0.104014 0.017912 7 7 0 2.589740 -0.036512 -0.000035 8 8 0 -2.290840 -1.051776 -0.258645 9 8 0 -2.330165 1.116509 0.276795 10 1 0 0.022799 2.160176 -0.192112 11 1 0 -0.060483 -2.123089 0.194663 12 1 0 2.516934 2.011257 -0.202879 13 1 0 2.430746 -2.078084 0.209982 14 1 0 -3.240903 -0.877218 -0.209836 --------------------------------------------------------------------- Rotational constants (GHZ): 4.0655569 1.2097280 0.9431189 145 basis functions, 272 primitive gaussians, 145 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 408.1936644123 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+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) = -436.853635844 A.U. after 14 cycles Convg = 0.6275D-08 -V/T = 2.0089 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.021526485 RMS 0.003429373 Step number 3 out of a maximum of 70 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.12D+00 RLast= 3.47D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.01868 0.01913 0.01924 0.01965 0.01997 Eigenvalues --- 0.02069 0.02088 0.02097 0.02215 0.02758 Eigenvalues --- 0.03941 0.15960 0.16000 0.16000 0.16022 Eigenvalues --- 0.16490 0.21963 0.22805 0.24029 0.24615 Eigenvalues --- 0.25049 0.27582 0.40034 0.40715 0.41136 Eigenvalues --- 0.43245 0.43789 0.44023 0.44104 0.44431 Eigenvalues --- 0.46072 0.53208 0.53346 0.67650 0.83900 Eigenvalues --- 1.013021000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 DIIS coeff's: 0.96806 0.16507 -0.13313 Cosine: 0.995 > 0.840 Length: 0.833 GDIIS step was calculated using 3 of the last 3 vectors. Iteration 1 RMS(Cart)= 0.02669166 RMS(Int)= 0.00067356 Iteration 2 RMS(Cart)= 0.00072507 RMS(Int)= 0.00003747 Iteration 3 RMS(Cart)= 0.00000050 RMS(Int)= 0.00003747 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.63484 -0.00029 -0.00129 -0.00040 -0.00168 2.63316 R2 2.63650 0.00248 -0.00332 0.00762 0.00428 2.64078 R3 2.04759 0.00078 0.00807 -0.00331 0.00477 2.05235 R4 2.63702 -0.00030 -0.00098 -0.00068 -0.00167 2.63536 R5 2.64245 0.00072 -0.00246 0.00268 0.00020 2.64265 R6 2.04823 0.00036 0.00824 -0.00440 0.00384 2.05207 R7 2.52644 0.00289 -0.00274 0.00724 0.00453 2.53097 R8 2.05178 0.00193 0.00823 -0.00050 0.00772 2.05950 R9 2.52426 0.00356 -0.00322 0.00888 0.00568 2.52994 R10 2.05195 0.00188 0.00834 -0.00070 0.00764 2.05959 R11 2.79874 0.00645 0.00967 0.00961 0.01928 2.81802 R12 2.50968 0.02153 0.01367 0.01585 0.02952 2.53920 R13 2.30807 -0.00771 0.00462 -0.01513 -0.01051 2.29756 R14 1.82774 0.00857 0.01250 0.00354 0.01605 1.84379 A1 2.06756 0.00006 -0.00108 -0.00006 -0.00116 2.06639 A2 2.11603 0.00039 0.00183 0.00246 0.00429 2.12032 A3 2.09955 -0.00045 -0.00075 -0.00234 -0.00308 2.09647 A4 2.06814 -0.00068 -0.00081 -0.00401 -0.00486 2.06329 A5 2.10517 0.00040 0.00138 0.00218 0.00357 2.10874 A6 2.10986 0.00028 -0.00057 0.00186 0.00130 2.11116 A7 2.16447 -0.00150 0.00363 -0.00735 -0.00372 2.16076 A8 2.09377 0.00075 -0.00090 0.00291 0.00199 2.09576 A9 2.02492 0.00075 -0.00272 0.00448 0.00174 2.02667 A10 2.16190 -0.00045 0.00311 -0.00217 0.00093 2.16284 A11 2.09575 0.00001 -0.00048 -0.00115 -0.00166 2.09409 A12 2.02549 0.00045 -0.00263 0.00343 0.00077 2.02625 A13 2.06263 0.00147 -0.00024 0.00638 0.00610 2.06873 A14 2.08152 -0.00145 -0.00064 -0.00662 -0.00724 2.07427 A15 2.13885 -0.00002 0.00089 0.00023 0.00114 2.13999 A16 1.97928 -0.00040 -0.00850 0.00303 -0.00562 1.97366 A17 2.16905 -0.00127 -0.00421 0.00515 0.00080 2.16985 A18 2.13477 0.00168 0.01272 -0.00780 0.00477 2.13955 A19 2.04153 0.00111 -0.00461 0.00734 0.00278 2.04431 A20 1.84512 0.00261 -0.00428 0.00754 0.00326 1.84837 D1 -0.00975 -0.00004 -0.00007 -0.00190 -0.00195 -0.01169 D2 3.13812 -0.00019 -0.00023 -0.00855 -0.00877 3.12934 D3 3.12130 0.00012 0.00048 0.00464 0.00514 3.12643 D4 -0.01403 -0.00003 0.00032 -0.00201 -0.00169 -0.01571 D5 0.00357 0.00011 0.00010 0.00522 0.00533 0.00890 D6 3.12453 0.00013 0.00068 0.00454 0.00523 3.12976 D7 -3.12758 -0.00006 -0.00042 -0.00128 -0.00170 -3.12928 D8 -0.00662 -0.00003 0.00015 -0.00197 -0.00180 -0.00842 D9 -0.01824 0.00027 0.00015 0.01193 0.01205 -0.00619 D10 3.13328 -0.00005 0.00001 -0.00204 -0.00204 3.13124 D11 3.12856 0.00016 0.00028 0.00606 0.00632 3.13488 D12 -0.00311 -0.00016 0.00014 -0.00791 -0.00777 -0.01088 D13 0.00930 -0.00019 -0.00016 -0.00977 -0.00995 -0.00065 D14 -3.11093 -0.00020 -0.00077 -0.00899 -0.00975 -3.12068 D15 -3.13751 -0.00009 -0.00029 -0.00389 -0.00421 3.14147 D16 0.02544 -0.00010 -0.00090 -0.00311 -0.00400 0.02144 D17 0.00186 0.00009 0.00006 0.00326 0.00333 0.00519 D18 3.13741 0.00023 0.00021 0.00968 0.00991 -3.13587 D19 0.01248 -0.00019 -0.00010 -0.00835 -0.00848 0.00400 D20 -3.13867 0.00011 0.00003 0.00508 0.00510 -3.13357 D21 2.82229 0.00094 -0.00218 0.05205 0.04985 2.87214 D22 -0.33292 0.00183 -0.00209 0.08249 0.08044 -0.25248 D23 -0.34088 0.00099 -0.00157 0.05141 0.04980 -0.29108 D24 2.78709 0.00187 -0.00148 0.08185 0.08039 2.86748 D25 3.13658 -0.00014 0.00065 -0.00087 -0.00028 3.13630 D26 0.00830 -0.00098 0.00047 -0.03075 -0.03022 -0.02192 Item Value Threshold Converged? Maximum Force 0.021526 0.002500 NO RMS Force 0.003429 0.001667 NO Maximum Displacement 0.143812 0.010000 NO RMS Displacement 0.026740 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.403155 0.000000 3 C 1.393406 2.728012 0.000000 4 C 2.725243 1.394572 2.285058 0.000000 5 C 1.397442 1.398429 2.397173 2.396797 0.000000 6 C 2.487467 2.535198 3.759857 3.789805 1.491235 7 N 2.410780 2.412672 1.339329 1.338785 2.805526 8 O 3.631999 2.794337 4.753094 4.180842 2.366525 9 O 2.873079 3.641524 4.257692 4.783511 2.397210 10 H 1.086059 3.393234 2.168378 3.810952 2.157664 11 H 3.398392 1.085909 3.813251 2.162376 2.167316 12 H 2.156737 3.817475 1.089840 3.257618 3.391292 13 H 3.814739 2.156807 3.257592 1.089890 3.390918 14 H 4.332423 3.754581 5.556017 5.141297 3.187167 6 7 8 9 10 6 C 0.000000 7 N 4.296101 0.000000 8 O 1.343686 5.003961 0.000000 9 O 1.215815 5.061496 2.245757 0.000000 10 H 2.687063 3.388024 3.980795 2.591167 0.000000 11 H 2.779931 3.384571 2.506644 3.973621 4.307785 12 H 4.641386 2.065614 5.728057 4.947074 2.506944 13 H 4.685207 2.064914 4.857279 5.748692 4.900153 14 H 1.864395 5.916092 0.975689 2.267597 4.486151 11 12 13 14 11 H 0.000000 12 H 4.902311 0.000000 13 H 2.495661 4.124287 0.000000 14 H 3.444187 6.476329 5.826188 0.000000 Framework group C1[X(C6H5NO2)] Deg. of freedom 36 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.528870 1.205938 0.089931 2 6 0 -0.472649 -1.189395 -0.095473 3 6 0 -1.919331 1.115547 0.095321 4 6 0 -1.866930 -1.161294 -0.091050 5 6 0 0.213478 0.025566 -0.002176 6 6 0 1.702061 0.111678 -0.024223 7 7 0 -2.591288 -0.039428 0.004172 8 8 0 2.301522 -1.066576 0.216313 9 8 0 2.326665 1.136372 -0.219358 10 1 0 -0.022529 2.164736 0.151991 11 1 0 0.064659 -2.130193 -0.168944 12 1 0 -2.525033 2.017822 0.177639 13 1 0 -2.430686 -2.090522 -0.172150 14 1 0 3.260557 -0.892464 0.172646 --------------------------------------------------------------------- Rotational constants (GHZ): 4.0357865 1.2093293 0.9376524 145 basis functions, 272 primitive gaussians, 145 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 407.3173539977 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+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) = -436.854669764 A.U. after 16 cycles Convg = 0.7511D-08 -V/T = 2.0092 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.008249457 RMS 0.001220925 Step number 4 out of a maximum of 70 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.14D+00 RLast= 1.48D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.01415 0.01869 0.01913 0.01926 0.01968 Eigenvalues --- 0.01998 0.02069 0.02108 0.02219 0.03088 Eigenvalues --- 0.03962 0.15951 0.16000 0.16002 0.16037 Eigenvalues --- 0.16577 0.22055 0.22983 0.23797 0.24509 Eigenvalues --- 0.25058 0.27555 0.40198 0.41007 0.43216 Eigenvalues --- 0.43785 0.43925 0.44093 0.44380 0.44919 Eigenvalues --- 0.47508 0.53211 0.53709 0.65200 0.81222 Eigenvalues --- 1.012201000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 DIIS coeff's: 1.32995 -0.29720 -0.01234 -0.02041 Cosine: 0.995 > 0.710 Length: 0.880 GDIIS step was calculated using 4 of the last 4 vectors. Iteration 1 RMS(Cart)= 0.04094499 RMS(Int)= 0.00134179 Iteration 2 RMS(Cart)= 0.00204847 RMS(Int)= 0.00007212 Iteration 3 RMS(Cart)= 0.00000424 RMS(Int)= 0.00007208 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007208 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.63316 0.00035 -0.00126 0.00121 -0.00005 2.63310 R2 2.64078 -0.00006 0.00033 -0.00013 0.00020 2.64098 R3 2.05235 -0.00101 0.00441 -0.00415 0.00026 2.05261 R4 2.63536 0.00057 -0.00115 0.00179 0.00064 2.63600 R5 2.64265 -0.00009 -0.00089 -0.00012 -0.00101 2.64164 R6 2.05207 -0.00119 0.00413 -0.00464 -0.00051 2.05156 R7 2.53097 0.00046 0.00070 0.00120 0.00191 2.53287 R8 2.05950 -0.00095 0.00560 -0.00407 0.00153 2.06103 R9 2.52994 0.00006 0.00098 0.00023 0.00122 2.53115 R10 2.05959 -0.00090 0.00561 -0.00394 0.00167 2.06126 R11 2.81802 0.00048 0.01067 -0.00054 0.01013 2.82816 R12 2.53920 0.00825 0.01440 0.00901 0.02341 2.56261 R13 2.29756 -0.00249 -0.00390 -0.00370 -0.00760 2.28996 R14 1.84379 0.00006 0.00926 -0.00187 0.00739 1.85118 A1 2.06639 0.00002 -0.00130 0.00019 -0.00111 2.06528 A2 2.12032 0.00022 0.00300 0.00135 0.00435 2.12467 A3 2.09647 -0.00024 -0.00168 -0.00155 -0.00323 2.09324 A4 2.06329 0.00010 -0.00255 0.00079 -0.00176 2.06152 A5 2.10874 -0.00000 0.00244 -0.00022 0.00222 2.11096 A6 2.11116 -0.00010 0.00011 -0.00057 -0.00046 2.11070 A7 2.16076 -0.00028 0.00083 -0.00172 -0.00089 2.15987 A8 2.09576 0.00037 0.00008 0.00256 0.00263 2.09839 A9 2.02667 -0.00010 -0.00090 -0.00083 -0.00174 2.02492 A10 2.16284 -0.00036 0.00233 -0.00240 -0.00008 2.16275 A11 2.09409 0.00041 -0.00106 0.00286 0.00179 2.09588 A12 2.02625 -0.00004 -0.00127 -0.00042 -0.00171 2.02455 A13 2.06873 0.00018 0.00245 0.00058 0.00302 2.07175 A14 2.07427 -0.00053 -0.00348 -0.00225 -0.00574 2.06854 A15 2.13999 0.00035 0.00101 0.00183 0.00283 2.14282 A16 1.97366 -0.00087 -0.00607 -0.00279 -0.00918 1.96448 A17 2.16985 0.00011 0.00159 0.00203 0.00330 2.17314 A18 2.13955 0.00078 0.00447 0.00156 0.00571 2.14525 A19 2.04431 0.00033 -0.00174 0.00254 0.00081 2.04512 A20 1.84837 0.00073 -0.00681 0.00576 -0.00105 1.84732 D1 -0.01169 0.00000 -0.00058 0.00030 -0.00028 -0.01197 D2 3.12934 0.00011 -0.00254 0.00701 0.00447 3.13381 D3 3.12643 0.00001 0.00098 0.00045 0.00143 3.12787 D4 -0.01571 0.00011 -0.00098 0.00716 0.00618 -0.00954 D5 0.00890 -0.00002 0.00156 -0.00170 -0.00014 0.00876 D6 3.12976 0.00011 0.00068 0.00661 0.00729 3.13704 D7 -3.12928 -0.00003 0.00003 -0.00186 -0.00183 -3.13111 D8 -0.00842 0.00010 -0.00086 0.00646 0.00560 -0.00282 D9 -0.00619 -0.00009 0.00362 -0.00618 -0.00256 -0.00875 D10 3.13124 0.00010 -0.00072 0.00635 0.00564 3.13687 D11 3.13488 -0.00007 0.00160 -0.00474 -0.00315 3.13174 D12 -0.01088 0.00012 -0.00273 0.00778 0.00505 -0.00583 D13 -0.00065 0.00006 -0.00296 0.00442 0.00146 0.00081 D14 -3.12068 -0.00006 -0.00202 -0.00418 -0.00620 -3.12688 D15 3.14147 0.00004 -0.00094 0.00298 0.00204 -3.13968 D16 0.02144 -0.00008 0.00001 -0.00562 -0.00562 0.01582 D17 0.00519 -0.00003 0.00103 -0.00170 -0.00066 0.00453 D18 -3.13587 -0.00012 0.00292 -0.00816 -0.00523 -3.14109 D19 0.00400 0.00007 -0.00257 0.00471 0.00214 0.00614 D20 -3.13357 -0.00011 0.00160 -0.00737 -0.00577 -3.13934 D21 2.87214 0.00160 0.02023 0.08491 0.10513 2.97727 D22 -0.25248 0.00052 0.02958 0.03250 0.06209 -0.19039 D23 -0.29108 0.00174 0.01933 0.09356 0.11288 -0.17820 D24 2.86748 0.00065 0.02867 0.04116 0.06984 2.93732 D25 3.13630 -0.00066 -0.00173 -0.02899 -0.03073 3.10557 D26 -0.02192 0.00040 -0.01089 0.02238 0.01149 -0.01043 Item Value Threshold Converged? Maximum Force 0.008249 0.002500 NO RMS Force 0.001221 0.001667 YES Maximum Displacement 0.185706 0.010000 NO RMS Displacement 0.041103 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.404942 0.000000 3 C 1.393379 2.730188 0.000000 4 C 2.726460 1.394910 2.287036 0.000000 5 C 1.397547 1.397895 2.396443 2.395363 0.000000 6 C 2.487998 2.541446 3.761719 3.795222 1.496597 7 N 2.411067 2.413484 1.340338 1.339428 2.803722 8 O 3.648902 2.782964 4.766087 4.174092 2.373971 9 O 2.867377 3.649659 4.254683 4.790095 2.400689 10 H 1.086196 3.393299 2.171051 3.812414 2.155904 11 H 3.399233 1.085640 3.815223 2.163793 2.166332 12 H 2.158983 3.820411 1.090650 3.259402 3.392546 13 H 3.816810 2.158934 3.259530 1.090772 3.391272 14 H 4.352485 3.749933 5.572719 5.139799 3.198602 6 7 8 9 10 6 C 0.000000 7 N 4.299575 0.000000 8 O 1.356073 5.007053 0.000000 9 O 1.211794 5.063440 2.256816 0.000000 10 H 2.680272 3.390419 4.000389 2.573134 0.000000 11 H 2.785462 3.386061 2.477681 3.983582 4.305938 12 H 4.644326 2.066052 5.747198 4.943501 2.513878 13 H 4.693309 2.065113 4.846225 5.759578 4.902513 14 H 1.877207 5.923560 0.979601 2.283232 4.508818 11 12 13 14 11 H 0.000000 12 H 4.905040 0.000000 13 H 2.500055 4.125195 0.000000 14 H 3.424890 6.499450 5.820601 0.000000 Framework group C1[X(C6H5NO2)] Deg. of freedom 36 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.532840 1.209427 -0.062755 2 6 0 0.469702 -1.191482 0.061328 3 6 0 1.923101 1.116278 -0.064382 4 6 0 1.864380 -1.166321 0.065343 5 6 0 -0.210996 0.027742 -0.003891 6 6 0 -1.704523 0.123208 0.004063 7 7 0 2.591817 -0.043502 0.000695 8 8 0 -2.303748 -1.084468 -0.142167 9 8 0 -2.325901 1.152944 0.152314 10 1 0 0.024441 2.168408 -0.104090 11 1 0 -0.071886 -2.131298 0.106513 12 1 0 2.533806 2.018389 -0.116843 13 1 0 2.427921 -2.098649 0.119841 14 1 0 -3.266844 -0.913261 -0.089705 --------------------------------------------------------------------- Rotational constants (GHZ): 4.0185324 1.2114860 0.9340935 145 basis functions, 272 primitive gaussians, 145 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 406.9281564898 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+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) = -436.855049800 A.U. after 16 cycles Convg = 0.7589D-08 -V/T = 2.0092 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003695431 RMS 0.000796184 Step number 5 out of a maximum of 70 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.52D-01 RLast= 1.87D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00816 0.01873 0.01913 0.01928 0.01966 Eigenvalues --- 0.02000 0.02069 0.02109 0.02221 0.03929 Eigenvalues --- 0.04235 0.15935 0.15995 0.16001 0.16013 Eigenvalues --- 0.16298 0.22048 0.22785 0.24191 0.24546 Eigenvalues --- 0.25051 0.27952 0.40212 0.41213 0.43221 Eigenvalues --- 0.43786 0.43993 0.44100 0.44349 0.45570 Eigenvalues --- 0.48227 0.53205 0.54172 0.74349 0.80432 Eigenvalues --- 1.013071000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 DIIS coeff's: 0.89806 0.52332 -0.41630 -0.03094 0.02586 Cosine: 0.944 > 0.670 Length: 0.835 GDIIS step was calculated using 5 of the last 5 vectors. Iteration 1 RMS(Cart)= 0.02672457 RMS(Int)= 0.00075705 Iteration 2 RMS(Cart)= 0.00077197 RMS(Int)= 0.00001149 Iteration 3 RMS(Cart)= 0.00000070 RMS(Int)= 0.00001148 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.63310 0.00018 -0.00044 0.00071 0.00027 2.63337 R2 2.64098 -0.00007 0.00245 -0.00248 -0.00003 2.64095 R3 2.05261 -0.00112 0.00037 -0.00186 -0.00149 2.05112 R4 2.63600 0.00033 -0.00056 0.00141 0.00085 2.63685 R5 2.64164 -0.00001 0.00068 -0.00117 -0.00049 2.64115 R6 2.05156 -0.00117 0.00002 -0.00197 -0.00195 2.04961 R7 2.53287 -0.00040 0.00226 -0.00201 0.00024 2.53311 R8 2.06103 -0.00152 0.00145 -0.00305 -0.00161 2.05942 R9 2.53115 -0.00057 0.00291 -0.00321 -0.00030 2.53085 R10 2.06126 -0.00152 0.00138 -0.00291 -0.00154 2.05972 R11 2.82816 -0.00224 0.00513 -0.00386 0.00127 2.82943 R12 2.56261 -0.00083 0.00732 0.00311 0.01043 2.57304 R13 2.28996 0.00110 -0.00452 0.00232 -0.00220 2.28776 R14 1.85118 -0.00370 0.00352 -0.00354 -0.00002 1.85116 A1 2.06528 0.00019 -0.00014 0.00033 0.00019 2.06547 A2 2.12467 -0.00025 0.00097 0.00009 0.00105 2.12572 A3 2.09324 0.00006 -0.00081 -0.00043 -0.00124 2.09199 A4 2.06152 0.00021 -0.00168 0.00163 -0.00006 2.06146 A5 2.11096 -0.00019 0.00098 -0.00064 0.00034 2.11130 A6 2.11070 -0.00002 0.00071 -0.00098 -0.00027 2.11043 A7 2.15987 -0.00012 -0.00222 0.00148 -0.00075 2.15912 A8 2.09839 0.00010 0.00076 0.00093 0.00169 2.10008 A9 2.02492 0.00002 0.00147 -0.00241 -0.00094 2.02399 A10 2.16275 -0.00018 -0.00025 -0.00028 -0.00053 2.16222 A11 2.09588 0.00012 -0.00078 0.00206 0.00129 2.09717 A12 2.02455 0.00007 0.00104 -0.00180 -0.00076 2.02379 A13 2.07175 -0.00036 0.00229 -0.00196 0.00034 2.07208 A14 2.06854 0.00016 -0.00231 0.00014 -0.00218 2.06636 A15 2.14282 0.00020 0.00000 0.00189 0.00189 2.14471 A16 1.96448 0.00070 0.00031 -0.00277 -0.00250 1.96199 A17 2.17314 0.00042 0.00076 0.00120 0.00193 2.17507 A18 2.14525 -0.00107 -0.00107 0.00196 0.00085 2.14610 A19 2.04512 0.00027 0.00204 -0.00116 0.00087 2.04599 A20 1.84732 0.00034 0.00253 -0.00109 0.00144 1.84876 D1 -0.01197 0.00016 -0.00078 0.00728 0.00651 -0.00546 D2 3.13381 0.00003 -0.00412 0.00740 0.00328 3.13709 D3 3.12787 0.00010 0.00195 0.00302 0.00499 3.13285 D4 -0.00954 -0.00003 -0.00139 0.00314 0.00176 -0.00778 D5 0.00876 -0.00014 0.00225 -0.00782 -0.00557 0.00319 D6 3.13704 -0.00011 0.00136 -0.00274 -0.00139 3.13565 D7 -3.13111 -0.00008 -0.00047 -0.00364 -0.00408 -3.13519 D8 -0.00282 -0.00005 -0.00135 0.00144 0.00010 -0.00273 D9 -0.00875 0.00007 0.00532 -0.00345 0.00185 -0.00690 D10 3.13687 -0.00006 -0.00144 0.00155 0.00010 3.13697 D11 3.13174 0.00012 0.00295 0.00079 0.00373 3.13546 D12 -0.00583 -0.00001 -0.00381 0.00580 0.00198 -0.00385 D13 0.00081 0.00003 -0.00432 0.00602 0.00171 0.00252 D14 -3.12688 0.00000 -0.00336 0.00073 -0.00264 -3.12951 D15 -3.13968 -0.00002 -0.00194 0.00178 -0.00016 -3.13984 D16 0.01582 -0.00005 -0.00098 -0.00351 -0.00451 0.01131 D17 0.00453 -0.00007 0.00146 -0.00452 -0.00305 0.00147 D18 -3.14109 0.00005 0.00468 -0.00462 0.00005 -3.14104 D19 0.00614 -0.00005 -0.00378 0.00254 -0.00125 0.00489 D20 -3.13934 0.00007 0.00273 -0.00227 0.00044 -3.13890 D21 2.97727 -0.00013 0.01059 0.03950 0.05011 3.02738 D22 -0.19039 0.00163 0.02787 0.05573 0.08359 -0.10680 D23 -0.17820 -0.00011 0.00969 0.04477 0.05446 -0.12374 D24 2.93732 0.00165 0.02697 0.06099 0.08794 3.02526 D25 3.10557 0.00108 0.00294 0.01294 0.01590 3.12147 D26 -0.01043 -0.00067 -0.01397 -0.00297 -0.01696 -0.02739 Item Value Threshold Converged? Maximum Force 0.003695 0.002500 NO RMS Force 0.000796 0.001667 YES Maximum Displacement 0.152062 0.010000 NO RMS Displacement 0.026761 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.404945 0.000000 3 C 1.393521 2.730737 0.000000 4 C 2.726743 1.395359 2.287616 0.000000 5 C 1.397531 1.397636 2.396685 2.395482 0.000000 6 C 2.486960 2.543124 3.761499 3.796866 1.497271 7 N 2.410824 2.413400 1.340466 1.339267 2.803265 8 O 3.654917 2.780603 4.771607 4.173554 2.377058 9 O 2.861631 3.655070 4.250969 4.794591 2.401500 10 H 1.085408 3.392022 2.171143 3.811949 2.154480 11 H 3.398123 1.084608 3.814763 2.163542 2.165074 12 H 2.159432 3.820076 1.089799 3.258592 3.392574 13 H 3.816254 2.159452 3.258883 1.089959 3.391062 14 H 4.358058 3.750528 5.578032 5.141360 3.202516 6 7 8 9 10 6 C 0.000000 7 N 4.299724 0.000000 8 O 1.361593 5.009153 0.000000 9 O 1.210630 5.063500 2.261264 0.000000 10 H 2.676490 3.390020 4.006487 2.560050 0.000000 11 H 2.787092 3.385223 2.469940 3.991191 4.303378 12 H 4.643777 2.064879 5.753828 4.937907 2.515731 13 H 4.695297 2.063830 4.844078 5.765725 4.901220 14 H 1.882957 5.926484 0.979589 2.290434 4.513984 11 12 13 14 11 H 0.000000 12 H 4.903688 0.000000 13 H 2.501094 4.122867 0.000000 14 H 3.422454 6.505618 5.821195 0.000000 Framework group C1[X(C6H5NO2)] Deg. of freedom 36 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.532748 1.209951 0.039403 2 6 0 -0.470129 -1.192864 -0.040102 3 6 0 -1.923212 1.117722 0.041559 4 6 0 -1.865261 -1.167666 -0.041068 5 6 0 0.210568 0.027161 -0.000398 6 6 0 1.704594 0.125161 -0.010577 7 7 0 -2.591808 -0.043408 0.001474 8 8 0 2.305445 -1.092257 0.093391 9 8 0 2.325404 1.161225 -0.092977 10 1 0 -0.023116 2.167945 0.064576 11 1 0 0.071119 -2.132295 -0.070036 12 1 0 -2.534426 2.019317 0.076295 13 1 0 -2.429753 -2.099414 -0.075802 14 1 0 3.269178 -0.920229 0.058446 --------------------------------------------------------------------- Rotational constants (GHZ): 4.0130631 1.2126397 0.9325486 145 basis functions, 272 primitive gaussians, 145 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 406.8172461406 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+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) = -436.855225001 A.U. after 16 cycles Convg = 0.7590D-08 -V/T = 2.0093 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.004675973 RMS 0.000965452 Step number 6 out of a maximum of 70 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.87D-01 RLast= 1.45D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00543 0.01881 0.01916 0.01930 0.01966 Eigenvalues --- 0.02003 0.02069 0.02116 0.02231 0.03997 Eigenvalues --- 0.05837 0.15834 0.16000 0.16001 0.16050 Eigenvalues --- 0.16195 0.22053 0.22694 0.24183 0.24768 Eigenvalues --- 0.25032 0.28123 0.40212 0.41305 0.43216 Eigenvalues --- 0.43789 0.43992 0.44102 0.44341 0.45526 Eigenvalues --- 0.48139 0.53209 0.53913 0.78199 0.91288 Eigenvalues --- 1.013901000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 DIIS coeff's: 1.48453 -0.18063 -0.51250 0.19847 -0.01340 DIIS coeff's: 0.02353 Cosine: 0.993 > 0.620 Length: 1.261 GDIIS step was calculated using 6 of the last 6 vectors. Iteration 1 RMS(Cart)= 0.02974919 RMS(Int)= 0.00080457 Iteration 2 RMS(Cart)= 0.00094936 RMS(Int)= 0.00000972 Iteration 3 RMS(Cart)= 0.00000092 RMS(Int)= 0.00000970 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.63337 -0.00001 0.00091 -0.00094 -0.00003 2.63334 R2 2.64095 0.00004 -0.00002 0.00085 0.00083 2.64178 R3 2.05112 -0.00058 -0.00373 0.00201 -0.00172 2.04940 R4 2.63685 -0.00002 0.00132 -0.00110 0.00022 2.63706 R5 2.64115 0.00013 0.00009 0.00028 0.00037 2.64152 R6 2.04961 -0.00049 -0.00403 0.00224 -0.00178 2.04783 R7 2.53311 -0.00043 0.00039 -0.00069 -0.00030 2.53281 R8 2.05942 -0.00098 -0.00413 0.00151 -0.00262 2.05680 R9 2.53085 -0.00042 -0.00023 -0.00013 -0.00036 2.53049 R10 2.05972 -0.00099 -0.00406 0.00141 -0.00265 2.05707 R11 2.82943 -0.00270 -0.00322 -0.00171 -0.00493 2.82451 R12 2.57304 -0.00468 0.00252 -0.00114 0.00138 2.57442 R13 2.28776 0.00195 -0.00152 0.00267 0.00115 2.28891 R14 1.85116 -0.00384 -0.00418 -0.00077 -0.00495 1.84621 A1 2.06547 0.00012 0.00050 0.00033 0.00084 2.06630 A2 2.12572 -0.00032 0.00007 -0.00145 -0.00138 2.12434 A3 2.09199 0.00020 -0.00058 0.00113 0.00055 2.09254 A4 2.06146 0.00016 0.00093 -0.00041 0.00053 2.06199 A5 2.11130 -0.00021 -0.00059 -0.00031 -0.00090 2.11040 A6 2.11043 0.00004 -0.00035 0.00072 0.00037 2.11080 A7 2.15912 -0.00001 -0.00113 0.00013 -0.00101 2.15811 A8 2.10008 -0.00012 0.00155 -0.00128 0.00027 2.10034 A9 2.02399 0.00013 -0.00042 0.00116 0.00074 2.02473 A10 2.16222 -0.00007 -0.00168 0.00102 -0.00067 2.16155 A11 2.09717 -0.00010 0.00178 -0.00204 -0.00027 2.09691 A12 2.02379 0.00017 -0.00011 0.00105 0.00093 2.02472 A13 2.07208 -0.00036 -0.00035 -0.00053 -0.00089 2.07120 A14 2.06636 0.00038 -0.00076 0.00097 0.00020 2.06655 A15 2.14471 -0.00002 0.00117 -0.00044 0.00072 2.14543 A16 1.96199 0.00093 -0.00010 0.00271 0.00258 1.96456 A17 2.17507 0.00053 0.00169 0.00005 0.00171 2.17678 A18 2.14610 -0.00146 -0.00149 -0.00274 -0.00426 2.14184 A19 2.04599 0.00015 0.00172 -0.00048 0.00123 2.04722 A20 1.84876 -0.00016 0.00349 -0.00217 0.00131 1.85008 D1 -0.00546 0.00002 0.00346 0.00018 0.00363 -0.00183 D2 3.13709 0.00000 0.00466 -0.00437 0.00029 3.13738 D3 3.13285 0.00006 0.00203 0.00516 0.00717 3.14003 D4 -0.00778 0.00004 0.00322 0.00061 0.00383 -0.00395 D5 0.00319 0.00001 -0.00378 0.00295 -0.00084 0.00235 D6 3.13565 0.00005 0.00081 0.00314 0.00394 3.13959 D7 -3.13519 -0.00003 -0.00238 -0.00193 -0.00431 -3.13950 D8 -0.00273 0.00001 0.00222 -0.00173 0.00047 -0.00225 D9 -0.00690 0.00010 -0.00226 0.01184 0.00959 0.00269 D10 3.13697 0.00002 0.00221 -0.00094 0.00128 3.13825 D11 3.13546 0.00008 -0.00030 0.00799 0.00769 -3.14003 D12 -0.00385 -0.00001 0.00417 -0.00479 -0.00062 -0.00447 D13 0.00252 -0.00006 0.00323 -0.00849 -0.00526 -0.00274 D14 -3.12951 -0.00011 -0.00154 -0.00870 -0.01026 -3.13978 D15 -3.13984 -0.00004 0.00126 -0.00464 -0.00336 3.13998 D16 0.01131 -0.00008 -0.00351 -0.00485 -0.00837 0.00295 D17 0.00147 0.00002 -0.00236 0.00249 0.00014 0.00162 D18 -3.14104 0.00003 -0.00351 0.00686 0.00336 -3.13768 D19 0.00489 -0.00008 0.00173 -0.00869 -0.00695 -0.00207 D20 -3.13890 0.00000 -0.00257 0.00360 0.00104 -3.13786 D21 3.02738 0.00067 0.04449 0.02822 0.07271 3.10009 D22 -0.10680 0.00023 0.04156 0.02507 0.06663 -0.04017 D23 -0.12374 0.00071 0.04927 0.02842 0.07769 -0.04605 D24 3.02526 0.00026 0.04633 0.02528 0.07161 3.09688 D25 3.12147 0.00008 -0.00096 0.00596 0.00500 3.12647 D26 -0.02739 0.00053 0.00191 0.00906 0.01097 -0.01642 Item Value Threshold Converged? Maximum Force 0.004676 0.002500 NO RMS Force 0.000965 0.001667 YES Maximum Displacement 0.157600 0.010000 NO RMS Displacement 0.029753 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.404860 0.000000 3 C 1.393504 2.731199 0.000000 4 C 2.726762 1.395473 2.288175 0.000000 5 C 1.397971 1.397832 2.397646 2.396125 0.000000 6 C 2.485212 2.541479 3.759827 3.795208 1.494664 7 N 2.410019 2.412901 1.340306 1.339078 2.803232 8 O 3.658031 2.778958 4.774653 4.172934 2.377481 9 O 2.859507 3.656602 4.249708 4.796083 2.400712 10 H 1.084495 3.391444 2.169547 3.811055 2.154454 11 H 3.397467 1.083665 3.814261 2.162319 2.164689 12 H 2.158426 3.819152 1.088412 3.257905 3.392198 13 H 3.814875 2.158229 3.258265 1.088556 3.390190 14 H 4.357592 3.747879 5.577583 5.139128 3.200275 6 7 8 9 10 6 C 0.000000 7 N 4.297095 0.000000 8 O 1.362323 5.009717 0.000000 9 O 1.211239 5.062891 2.259828 0.000000 10 H 2.675823 3.388026 4.011056 2.557082 0.000000 11 H 2.786410 3.383607 2.466374 3.994052 4.302618 12 H 4.640999 2.064083 5.756349 4.934906 2.513495 13 H 4.692388 2.063113 4.841159 5.766475 4.898928 14 H 1.882603 5.924330 0.976973 2.287783 4.515010 11 12 13 14 11 H 0.000000 12 H 4.901796 0.000000 13 H 2.498929 4.121335 0.000000 14 H 3.419962 6.504397 5.817329 0.000000 Framework group C1[X(C6H5NO2)] Deg. of freedom 36 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.533388 1.210427 0.014161 2 6 0 -0.469774 -1.193405 -0.015815 3 6 0 -1.923847 1.118346 0.014606 4 6 0 -1.865030 -1.168901 -0.013424 5 6 0 0.211117 0.027279 0.000064 6 6 0 1.702534 0.125698 -0.003047 7 7 0 -2.591211 -0.043909 0.000212 8 8 0 2.306961 -1.094605 0.035066 9 8 0 2.325335 1.164086 -0.034183 10 1 0 -0.025459 2.168564 0.024632 11 1 0 0.070577 -2.132653 -0.028549 12 1 0 -2.534507 2.019189 0.029341 13 1 0 -2.428143 -2.100366 -0.028619 14 1 0 3.267981 -0.919879 0.015377 --------------------------------------------------------------------- Rotational constants (GHZ): 4.0147114 1.2136255 0.9320905 145 basis functions, 272 primitive gaussians, 145 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 406.8842682267 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+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) = -436.855355875 A.U. after 12 cycles Convg = 0.9016D-08 -V/T = 2.0092 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.005091056 RMS 0.000760117 Step number 7 out of a maximum of 70 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.81D+00 RLast= 1.47D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00433 0.01884 0.01917 0.01931 0.01966 Eigenvalues --- 0.02013 0.02069 0.02177 0.02316 0.03946 Eigenvalues --- 0.06061 0.15883 0.16001 0.16001 0.16068 Eigenvalues --- 0.16179 0.22036 0.22586 0.24112 0.24553 Eigenvalues --- 0.25063 0.27875 0.40215 0.40835 0.42759 Eigenvalues --- 0.43243 0.43791 0.43996 0.44103 0.44433 Eigenvalues --- 0.46827 0.53201 0.54000 0.70714 0.90415 Eigenvalues --- 1.012431000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 DIIS coeff's: 1.38826 -0.19171 -0.23549 -0.17077 0.22056 DIIS coeff's: -0.01566 0.00481 Cosine: 0.976 > 0.560 Length: 1.116 GDIIS step was calculated using 7 of the last 7 vectors. Iteration 1 RMS(Cart)= 0.01511340 RMS(Int)= 0.00023426 Iteration 2 RMS(Cart)= 0.00023676 RMS(Int)= 0.00000874 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000874 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.63334 0.00002 0.00031 -0.00019 0.00012 2.63346 R2 2.64178 -0.00027 -0.00062 0.00062 -0.00000 2.64178 R3 2.04940 0.00005 -0.00185 0.00131 -0.00054 2.04886 R4 2.63706 -0.00005 0.00049 -0.00052 -0.00002 2.63704 R5 2.64152 0.00001 -0.00001 0.00048 0.00046 2.64198 R6 2.04783 0.00016 -0.00175 0.00146 -0.00029 2.04754 R7 2.53281 -0.00028 -0.00109 0.00068 -0.00041 2.53240 R8 2.05680 -0.00006 -0.00285 0.00174 -0.00111 2.05569 R9 2.53049 -0.00033 -0.00142 0.00099 -0.00043 2.53006 R10 2.05707 -0.00007 -0.00284 0.00170 -0.00114 2.05593 R11 2.82451 -0.00163 -0.00572 -0.00049 -0.00621 2.81829 R12 2.57442 -0.00509 -0.00435 -0.00235 -0.00670 2.56772 R13 2.28891 0.00135 0.00206 0.00029 0.00235 2.29126 R14 1.84621 -0.00161 -0.00550 0.00105 -0.00445 1.84176 A1 2.06630 -0.00001 0.00049 -0.00008 0.00041 2.06671 A2 2.12434 -0.00010 -0.00113 -0.00022 -0.00134 2.12300 A3 2.09254 0.00011 0.00063 0.00030 0.00093 2.09347 A4 2.06199 0.00011 0.00110 -0.00029 0.00081 2.06280 A5 2.11040 -0.00009 -0.00090 -0.00004 -0.00094 2.10946 A6 2.11080 -0.00002 -0.00020 0.00034 0.00013 2.11093 A7 2.15811 0.00021 0.00053 -0.00027 0.00026 2.15837 A8 2.10034 -0.00020 -0.00017 -0.00081 -0.00098 2.09936 A9 2.02473 -0.00002 -0.00037 0.00109 0.00072 2.02545 A10 2.16155 0.00007 -0.00027 0.00007 -0.00021 2.16134 A11 2.09691 -0.00009 0.00034 -0.00096 -0.00064 2.09627 A12 2.02472 0.00002 -0.00008 0.00094 0.00085 2.02557 A13 2.07120 -0.00020 -0.00154 0.00042 -0.00113 2.07007 A14 2.06655 0.00032 0.00116 0.00059 0.00175 2.06830 A15 2.14543 -0.00012 0.00040 -0.00100 -0.00061 2.14482 A16 1.96456 0.00035 0.00160 0.00152 0.00310 1.96766 A17 2.17678 0.00016 0.00141 -0.00139 -0.00001 2.17677 A18 2.14184 -0.00051 -0.00293 -0.00014 -0.00309 2.13875 A19 2.04722 -0.00017 -0.00030 0.00016 -0.00014 2.04708 A20 1.85008 -0.00052 -0.00156 0.00023 -0.00133 1.84875 D1 -0.00183 -0.00001 0.00313 -0.00288 0.00025 -0.00158 D2 3.13738 0.00009 0.00253 0.00259 0.00513 -3.14068 D3 3.14003 -0.00004 0.00241 -0.00197 0.00043 3.14046 D4 -0.00395 0.00007 0.00181 0.00351 0.00531 0.00136 D5 0.00235 -0.00002 -0.00259 0.00106 -0.00153 0.00082 D6 3.13959 0.00002 -0.00045 0.00290 0.00247 -3.14113 D7 -3.13950 0.00000 -0.00186 0.00016 -0.00171 -3.14121 D8 -0.00225 0.00004 0.00028 0.00200 0.00228 0.00003 D9 0.00269 -0.00014 0.00155 -0.00651 -0.00494 -0.00225 D10 3.13825 0.00009 0.00071 0.00448 0.00520 -3.13973 D11 -3.14003 -0.00011 0.00237 -0.00576 -0.00339 3.13977 D12 -0.00447 0.00012 0.00153 0.00523 0.00676 0.00229 D13 -0.00274 0.00009 0.00042 0.00327 0.00369 0.00095 D14 -3.13978 0.00005 -0.00185 0.00134 -0.00050 -3.14027 D15 3.13998 0.00005 -0.00040 0.00253 0.00213 -3.14107 D16 0.00295 0.00002 -0.00267 0.00060 -0.00205 0.00089 D17 0.00162 -0.00003 -0.00124 0.00002 -0.00122 0.00040 D18 -3.13768 -0.00013 -0.00067 -0.00524 -0.00591 3.13959 D19 -0.00207 0.00011 -0.00118 0.00481 0.00364 0.00157 D20 -3.13786 -0.00011 -0.00038 -0.00575 -0.00612 3.13920 D21 3.10009 0.00019 0.02467 0.01076 0.03542 3.13551 D22 -0.04017 0.00013 0.02395 0.01164 0.03559 -0.00459 D23 -0.04605 0.00022 0.02690 0.01269 0.03959 -0.00646 D24 3.09688 0.00016 0.02618 0.01357 0.03976 3.13664 D25 3.12647 0.00023 0.00585 0.00492 0.01076 3.13724 D26 -0.01642 0.00029 0.00654 0.00405 0.01060 -0.00582 Item Value Threshold Converged? Maximum Force 0.005091 0.002500 NO RMS Force 0.000760 0.001667 YES Maximum Displacement 0.079921 0.010000 NO RMS Displacement 0.015094 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.404263 0.000000 3 C 1.393566 2.730458 0.000000 4 C 2.726608 1.395463 2.287699 0.000000 5 C 1.397969 1.398077 2.397989 2.396908 0.000000 6 C 2.483642 2.538358 3.757815 3.792378 1.491377 7 N 2.410051 2.412561 1.340091 1.338852 2.803968 8 O 3.655286 2.776902 4.772010 4.171034 2.374249 9 O 2.858545 3.655372 4.248898 4.795165 2.398784 10 H 1.084209 3.391172 2.168567 3.810587 2.154785 11 H 3.396968 1.083513 3.813343 2.161619 2.164862 12 H 2.157399 3.817851 1.087825 3.257221 3.391543 13 H 3.814149 2.157333 3.257620 1.087954 3.390031 14 H 4.351028 3.743666 5.571364 5.134851 3.193768 6 7 8 9 10 6 C 0.000000 7 N 4.294598 0.000000 8 O 1.358780 5.007458 0.000000 9 O 1.212481 5.062067 2.255836 0.000000 10 H 2.676794 3.387191 4.009704 2.557910 0.000000 11 H 2.783925 3.382773 2.465552 3.993395 4.302793 12 H 4.638332 2.063875 5.752827 4.933077 2.510943 13 H 4.688457 2.062963 4.838437 5.764663 4.897880 14 H 1.876937 5.919048 0.974616 2.279994 4.509602 11 12 13 14 11 H 0.000000 12 H 4.900321 0.000000 13 H 2.497060 4.120862 0.000000 14 H 3.418033 6.496976 5.812755 0.000000 Framework group C1[X(C6H5NO2)] Deg. of freedom 36 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.532515 1.210424 0.001575 2 6 0 -0.469618 -1.193014 -0.001884 3 6 0 -1.923043 1.118466 0.002639 4 6 0 -1.864865 -1.168486 -0.002824 5 6 0 0.212374 0.027439 -0.000225 6 6 0 1.700655 0.123488 -0.000756 7 7 0 -2.590697 -0.043461 0.000275 8 8 0 2.305483 -1.093242 0.005091 9 8 0 2.325622 1.162484 -0.004304 10 1 0 -0.025926 2.169004 0.002521 11 1 0 0.069780 -2.132721 -0.002823 12 1 0 -2.532419 2.019588 0.003185 13 1 0 -2.427066 -2.099923 -0.002367 14 1 0 3.263752 -0.915559 0.000107 --------------------------------------------------------------------- Rotational constants (GHZ): 4.0207982 1.2146397 0.9328425 145 basis functions, 272 primitive gaussians, 145 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 407.0863764608 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+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) = -436.855412103 A.U. after 11 cycles Convg = 0.9169D-08 -V/T = 2.0092 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002464615 RMS 0.000349254 Step number 8 out of a maximum of 70 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.30D+00 RLast= 7.96D-02 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00439 0.01884 0.01917 0.01932 0.01966 Eigenvalues --- 0.02016 0.02069 0.02206 0.02533 0.03795 Eigenvalues --- 0.06253 0.15904 0.15990 0.16001 0.16007 Eigenvalues --- 0.16194 0.21920 0.22505 0.23305 0.24359 Eigenvalues --- 0.25052 0.27943 0.39309 0.40227 0.41875 Eigenvalues --- 0.43270 0.43793 0.43992 0.44103 0.44392 Eigenvalues --- 0.46718 0.53189 0.53989 0.60298 0.85841 Eigenvalues --- 1.012621000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 DIIS coeff's: 1.03005 0.22180 -0.40047 0.02107 0.12954 DIIS coeff's: 0.00499 -0.00241 -0.00458 Cosine: 0.964 > 0.500 Length: 1.082 GDIIS step was calculated using 8 of the last 8 vectors. Iteration 1 RMS(Cart)= 0.00156594 RMS(Int)= 0.00000555 Iteration 2 RMS(Cart)= 0.00000477 RMS(Int)= 0.00000364 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000364 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.63346 0.00001 -0.00019 0.00029 0.00009 2.63355 R2 2.64178 -0.00020 -0.00004 -0.00037 -0.00041 2.64136 R3 2.04886 0.00025 0.00037 -0.00004 0.00033 2.04919 R4 2.63704 -0.00004 -0.00029 0.00021 -0.00008 2.63696 R5 2.64198 -0.00002 0.00010 0.00005 0.00015 2.64213 R6 2.04754 0.00028 0.00053 -0.00005 0.00048 2.04803 R7 2.53240 -0.00012 -0.00053 0.00028 -0.00025 2.53216 R8 2.05569 0.00034 0.00003 0.00040 0.00043 2.05612 R9 2.53006 -0.00011 -0.00040 0.00018 -0.00021 2.52985 R10 2.05593 0.00034 0.00000 0.00042 0.00043 2.05636 R11 2.81829 0.00009 -0.00193 0.00051 -0.00142 2.81688 R12 2.56772 -0.00246 -0.00331 -0.00183 -0.00514 2.56259 R13 2.29126 0.00042 0.00155 -0.00047 0.00108 2.29233 R14 1.84176 0.00062 -0.00142 0.00108 -0.00033 1.84142 A1 2.06671 -0.00002 0.00014 -0.00012 0.00001 2.06673 A2 2.12300 0.00005 -0.00075 0.00062 -0.00013 2.12287 A3 2.09347 -0.00003 0.00061 -0.00050 0.00011 2.09359 A4 2.06280 0.00003 0.00018 0.00020 0.00037 2.06317 A5 2.10946 0.00001 -0.00031 0.00009 -0.00021 2.10925 A6 2.11093 -0.00004 0.00013 -0.00029 -0.00016 2.11077 A7 2.15837 0.00016 0.00042 0.00021 0.00063 2.15900 A8 2.09936 -0.00008 -0.00067 0.00012 -0.00056 2.09881 A9 2.02545 -0.00008 0.00025 -0.00032 -0.00007 2.02537 A10 2.16134 0.00008 0.00036 -0.00016 0.00020 2.16154 A11 2.09627 -0.00001 -0.00062 0.00052 -0.00010 2.09617 A12 2.02557 -0.00008 0.00026 -0.00036 -0.00010 2.02547 A13 2.07007 -0.00006 -0.00059 0.00006 -0.00053 2.06954 A14 2.06830 0.00009 0.00091 0.00002 0.00093 2.06923 A15 2.14482 -0.00003 -0.00034 -0.00008 -0.00041 2.14441 A16 1.96766 0.00002 0.00135 -0.00019 0.00117 1.96883 A17 2.17677 -0.00015 0.00000 -0.00094 -0.00093 2.17584 A18 2.13875 0.00012 -0.00137 0.00113 -0.00023 2.13852 A19 2.04708 -0.00018 -0.00050 -0.00019 -0.00069 2.04639 A20 1.84875 -0.00011 -0.00148 0.00112 -0.00036 1.84838 D1 -0.00158 0.00006 -0.00000 0.00267 0.00267 0.00109 D2 -3.14068 -0.00004 -0.00077 -0.00014 -0.00092 -3.14159 D3 3.14046 0.00004 0.00075 0.00102 0.00177 -3.14096 D4 0.00136 -0.00006 -0.00002 -0.00180 -0.00182 -0.00046 D5 0.00082 -0.00003 0.00056 -0.00212 -0.00156 -0.00074 D6 -3.14113 -0.00003 0.00013 -0.00133 -0.00119 3.14087 D7 -3.14121 -0.00001 -0.00017 -0.00049 -0.00067 3.14130 D8 0.00003 -0.00001 -0.00060 0.00030 -0.00030 -0.00027 D9 -0.00225 0.00008 0.00226 0.00026 0.00253 0.00028 D10 -3.13973 -0.00007 -0.00027 -0.00214 -0.00241 3.14104 D11 3.13977 0.00007 0.00159 0.00081 0.00240 -3.14101 D12 0.00229 -0.00008 -0.00094 -0.00160 -0.00254 -0.00025 D13 0.00095 -0.00004 -0.00160 0.00076 -0.00084 0.00011 D14 -3.14027 -0.00004 -0.00118 -0.00006 -0.00123 -3.14151 D15 -3.14107 -0.00003 -0.00093 0.00022 -0.00072 3.14140 D16 0.00089 -0.00002 -0.00051 -0.00061 -0.00111 -0.00022 D17 0.00040 -0.00002 0.00053 -0.00165 -0.00112 -0.00072 D18 3.13959 0.00008 0.00127 0.00105 0.00233 -3.14126 D19 0.00157 -0.00006 -0.00170 0.00014 -0.00155 0.00002 D20 3.13920 0.00009 0.00074 0.00246 0.00320 -3.14078 D21 3.13551 0.00007 -0.00057 0.00411 0.00354 3.13904 D22 -0.00459 -0.00003 -0.00168 0.00369 0.00200 -0.00258 D23 -0.00646 0.00007 -0.00101 0.00494 0.00393 -0.00253 D24 3.13664 -0.00003 -0.00213 0.00452 0.00239 3.13903 D25 3.13724 0.00005 0.00279 0.00115 0.00393 3.14117 D26 -0.00582 0.00015 0.00388 0.00155 0.00543 -0.00039 Item Value Threshold Converged? Maximum Force 0.002465 0.002500 YES RMS Force 0.000349 0.001667 YES Maximum Displacement 0.007494 0.010000 YES RMS Displacement 0.001565 0.006667 YES Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 1.3936 -DE/DX = 0.0 ! ! R2 R(1,5) 1.398 -DE/DX = -0.0002 ! ! R3 R(1,10) 1.0842 -DE/DX = 0.0002 ! ! R4 R(2,4) 1.3955 -DE/DX = 0.0 ! ! R5 R(2,5) 1.3981 -DE/DX = 0.0 ! ! R6 R(2,11) 1.0835 -DE/DX = 0.0003 ! ! R7 R(3,7) 1.3401 -DE/DX = -0.0001 ! ! R8 R(3,12) 1.0878 -DE/DX = 0.0003 ! ! R9 R(4,7) 1.3389 -DE/DX = -0.0001 ! ! R10 R(4,13) 1.088 -DE/DX = 0.0003 ! ! R11 R(5,6) 1.4914 -DE/DX = 0.0001 ! ! R12 R(6,8) 1.3588 -DE/DX = -0.0025 ! ! R13 R(6,9) 1.2125 -DE/DX = 0.0004 ! ! R14 R(8,14) 0.9746 -DE/DX = 0.0006 ! ! A1 A(3,1,5) 118.4138 -DE/DX = 0.0 ! ! A2 A(3,1,10) 121.639 -DE/DX = 0.0 ! ! A3 A(5,1,10) 119.9472 -DE/DX = 0.0 ! ! A4 A(4,2,5) 118.1895 -DE/DX = 0.0 ! ! A5 A(4,2,11) 120.8631 -DE/DX = 0.0 ! ! A6 A(5,2,11) 120.9474 -DE/DX = 0.0 ! ! A7 A(1,3,7) 123.6655 -DE/DX = 0.0002 ! ! A8 A(1,3,12) 120.2847 -DE/DX = -0.0001 ! ! A9 A(7,3,12) 116.0497 -DE/DX = -0.0001 ! ! A10 A(2,4,7) 123.8358 -DE/DX = 0.0001 ! ! A11 A(2,4,13) 120.1074 -DE/DX = 0.0 ! ! A12 A(7,4,13) 116.0565 -DE/DX = -0.0001 ! ! A13 A(1,5,2) 118.6062 -DE/DX = -0.0001 ! ! A14 A(1,5,6) 118.5047 -DE/DX = 0.0001 ! ! A15 A(2,5,6) 122.8891 -DE/DX = 0.0 ! ! A16 A(5,6,8) 112.7387 -DE/DX = 0.0 ! ! A17 A(5,6,9) 124.7199 -DE/DX = -0.0001 ! ! A18 A(8,6,9) 122.5414 -DE/DX = 0.0001 ! ! A19 A(3,7,4) 117.2892 -DE/DX = -0.0002 ! ! A20 A(6,8,14) 105.9254 -DE/DX = -0.0001 ! ! D1 D(5,1,3,7) -0.0904 -DE/DX = 0.0001 ! ! D2 D(5,1,3,12) -179.9475 -DE/DX = 0.0 ! ! D3 D(10,1,3,7) -180.0649 -DE/DX = 0.0 ! ! D4 D(10,1,3,12) 0.0779 -DE/DX = -0.0001 ! ! D5 D(3,1,5,2) 0.047 -DE/DX = 0.0 ! ! D6 D(3,1,5,6) 180.0267 -DE/DX = 0.0 ! ! D7 D(10,1,5,2) 180.022 -DE/DX = 0.0 ! ! D8 D(10,1,5,6) 0.0017 -DE/DX = 0.0 ! ! D9 D(5,2,4,7) -0.1291 -DE/DX = 0.0001 ! ! D10 D(5,2,4,13) 180.1066 -DE/DX = -0.0001 ! ! D11 D(11,2,4,7) -180.1046 -DE/DX = 0.0001 ! ! D12 D(11,2,4,13) 0.1312 -DE/DX = -0.0001 ! ! D13 D(4,2,5,1) 0.0544 -DE/DX = 0.0 ! ! D14 D(4,2,5,6) -179.9244 -DE/DX = 0.0 ! ! D15 D(11,2,5,1) 180.0298 -DE/DX = 0.0 ! ! D16 D(11,2,5,6) 0.0511 -DE/DX = 0.0 ! ! D17 D(1,3,7,4) 0.0228 -DE/DX = 0.0 ! ! D18 D(12,3,7,4) -180.1145 -DE/DX = 0.0001 ! ! D19 D(2,4,7,3) 0.0901 -DE/DX = -0.0001 ! ! D20 D(13,4,7,3) -180.137 -DE/DX = 0.0001 ! ! D21 D(1,5,6,8) 179.6513 -DE/DX = 0.0001 ! ! D22 D(1,5,6,9) -0.2628 -DE/DX = 0.0 ! ! D23 D(2,5,6,8) -0.37 -DE/DX = 0.0001 ! ! D24 D(2,5,6,9) 179.716 -DE/DX = 0.0 ! ! D25 D(5,6,8,14) 179.7504 -DE/DX = 0.0001 ! ! D26 D(9,6,8,14) -0.3335 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.404263 0.000000 3 C 1.393566 2.730458 0.000000 4 C 2.726608 1.395463 2.287699 0.000000 5 C 1.397969 1.398077 2.397989 2.396908 0.000000 6 C 2.483642 2.538358 3.757815 3.792378 1.491377 7 N 2.410051 2.412561 1.340091 1.338852 2.803968 8 O 3.655286 2.776902 4.772010 4.171034 2.374249 9 O 2.858545 3.655372 4.248898 4.795165 2.398784 10 H 1.084209 3.391172 2.168567 3.810587 2.154785 11 H 3.396968 1.083513 3.813343 2.161619 2.164862 12 H 2.157399 3.817851 1.087825 3.257221 3.391543 13 H 3.814149 2.157333 3.257620 1.087954 3.390031 14 H 4.351028 3.743666 5.571364 5.134851 3.193768 6 7 8 9 10 6 C 0.000000 7 N 4.294598 0.000000 8 O 1.358780 5.007458 0.000000 9 O 1.212481 5.062067 2.255836 0.000000 10 H 2.676794 3.387191 4.009704 2.557910 0.000000 11 H 2.783925 3.382773 2.465552 3.993395 4.302793 12 H 4.638332 2.063875 5.752827 4.933077 2.510943 13 H 4.688457 2.062963 4.838437 5.764663 4.897880 14 H 1.876937 5.919048 0.974616 2.279994 4.509602 11 12 13 14 11 H 0.000000 12 H 4.900321 0.000000 13 H 2.497060 4.120862 0.000000 14 H 3.418033 6.496976 5.812755 0.000000 Framework group C1[X(C6H5NO2)] Deg. of freedom 36 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.532515 1.210424 0.001575 2 6 0 -0.469618 -1.193014 -0.001884 3 6 0 -1.923043 1.118466 0.002639 4 6 0 -1.864865 -1.168486 -0.002824 5 6 0 0.212374 0.027439 -0.000225 6 6 0 1.700655 0.123488 -0.000756 7 7 0 -2.590697 -0.043461 0.000275 8 8 0 2.305483 -1.093242 0.005091 9 8 0 2.325622 1.162484 -0.004304 10 1 0 -0.025926 2.169004 0.002521 11 1 0 0.069780 -2.132721 -0.002823 12 1 0 -2.532419 2.019588 0.003185 13 1 0 -2.427066 -2.099923 -0.002367 14 1 0 3.263752 -0.915559 0.000107 --------------------------------------------------------------------- Rotational constants (GHZ): 4.0207982 1.2146397 0.9328425 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.20993 -19.15303 -14.34348 -10.33678 -10.23423 Alpha occ. eigenvalues -- -10.23362 -10.23008 -10.21471 -10.21243 -1.11782 Alpha occ. eigenvalues -- -1.02793 -0.95164 -0.82910 -0.77319 -0.69122 Alpha occ. eigenvalues -- -0.64451 -0.60797 -0.54560 -0.50573 -0.48497 Alpha occ. eigenvalues -- -0.47551 -0.46157 -0.45563 -0.44074 -0.40618 Alpha occ. eigenvalues -- -0.40389 -0.37420 -0.33364 -0.29824 -0.29297 Alpha occ. eigenvalues -- -0.27382 -0.26546 Alpha virt. eigenvalues -- -0.06988 -0.02116 0.04118 0.06497 0.10824 Alpha virt. eigenvalues -- 0.13555 0.15325 0.16294 0.17900 0.21449 Alpha virt. eigenvalues -- 0.23797 0.26631 0.28942 0.30040 0.36363 Alpha virt. eigenvalues -- 0.37254 0.44605 0.47328 0.49213 0.51449 Alpha virt. eigenvalues -- 0.53397 0.57022 0.57090 0.57422 0.59745 Alpha virt. eigenvalues -- 0.61177 0.62087 0.63719 0.64028 0.65190 Alpha virt. eigenvalues -- 0.68904 0.72055 0.73478 0.78185 0.80876 Alpha virt. eigenvalues -- 0.81797 0.83370 0.84485 0.85411 0.86689 Alpha virt. eigenvalues -- 0.88407 0.91458 0.92277 0.94317 0.98492 Alpha virt. eigenvalues -- 1.01853 1.02825 1.04768 1.11879 1.13385 Alpha virt. eigenvalues -- 1.17574 1.23230 1.24919 1.28160 1.28752 Alpha virt. eigenvalues -- 1.30918 1.38356 1.38597 1.41138 1.46445 Alpha virt. eigenvalues -- 1.46835 1.49129 1.51059 1.51313 1.65359 Alpha virt. eigenvalues -- 1.67727 1.68107 1.76160 1.76904 1.78488 Alpha virt. eigenvalues -- 1.79073 1.85499 1.87890 1.88344 1.92605 Alpha virt. eigenvalues -- 1.96558 2.00344 2.02997 2.09378 2.11394 Alpha virt. eigenvalues -- 2.15266 2.16976 2.18624 2.27030 2.28248 Alpha virt. eigenvalues -- 2.29143 2.34623 2.37801 2.46666 2.47415 Alpha virt. eigenvalues -- 2.55245 2.61394 2.61861 2.63162 2.68639 Alpha virt. eigenvalues -- 2.70115 2.71648 2.74742 2.79062 2.91826 Alpha virt. eigenvalues -- 2.99010 3.06798 3.14239 3.39220 3.84310 Alpha virt. eigenvalues -- 4.02086 4.08530 4.10607 4.17925 4.27512 Alpha virt. eigenvalues -- 4.32291 4.44889 4.64334 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 C -0.162763 2 C -0.168132 3 C 0.035316 4 C 0.037009 5 C 0.090689 6 C 0.544226 7 N -0.396138 8 O -0.578555 9 O -0.459989 10 H 0.171806 11 H 0.167749 12 H 0.151450 13 H 0.150442 14 H 0.416891 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.009043 2 C -0.000383 3 C 0.186766 4 C 0.187451 5 C 0.090689 6 C 0.544226 7 N -0.396138 8 O -0.161665 9 O -0.459989 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 1153.3060 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.2245 Y= -1.2917 Z= -0.0029 Tot= 1.7799 1\1\GINC-CHAROLAIS\FOpt\RB3LYP\6-31G(d)\C6H5N1O2\MILO\16-Jan-2007\0\\# T B3LYP/6-31G* OPT=(GDIIS,LOOSE)\\isonicotinic_acid_9649\\0,1\C,0.4995 901903,-1.2208479882,-0.092953784\C,0.5012096162,1.1786438105,0.058430 9679\C,1.8914349587,-1.16366613,-0.1319881074\C,1.8945772786,1.1196299 87,0.0098378959\C,-0.212936746,-0.0220913212,0.0050479318\C,-1.7025440 271,-0.0809649259,0.047583987\N,2.5896618753,-0.0209157171,-0.08255499 22\O,-2.2739834643,1.1474901709,0.1507302434\O,-2.3550028721,-1.101755 4587,-0.0013434575\H,-0.0322896839,-2.1646396058,-0.1361984735\H,-0.01 25107321,2.129549918,0.1350401724\H,2.4760991479,-2.0777899438,-0.2088 495042\H,2.4813359046,2.0348728521,0.0509198151\H,-3.2363646956,0.9943 185092,0.1661253015\\Version=IA64L-G03RevC.02\State=1-A\HF=-436.855412 1\RMSD=9.169e-09\RMSF=6.551e-04\Dipole=-0.4677261,0.5190232,0.047089\P G=C01 [X(C6H5N1O2)]\\@ THERE IS NOTHING NOBLE IN BEING SUPERIOR TO SOME OTHER MAN. TRUE NOBILITY IS BEING SUPERIOR TO YOUR FORMER SELF. -- HINDU PROVERB Job cpu time: 0 days 0 hours 4 minutes 58.9 seconds. File lengths (MBytes): RWF= 22 Int= 0 D2E= 0 Chk= 15 Scr= 1 Normal termination of Gaussian 03 at Tue Jan 16 17:56:34 2007. Initial command: /usr2/g03/l1.exe /charolais/data/milo/scratch/Gau-5384.inp -scrdir=/charolais/data/milo/scratch/ Entering Link 1 = /usr2/g03/l1.exe PID= 5873. 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 16-Jan-2007 ****************************************** %mem=1gb %nproc=4 Will use up to 4 processors via shared memory. %chk=temp.chk ------------------------------------------------- #t pbe1pbe/3-21g** guess=read geom=checkpoint nmr ------------------------------------------------- ---------------------- isonicotinic_acid_9649 ---------------------- Redundant internal coordinates taken from checkpoint file: temp.chk Charge = 0 Multiplicity = 1 C,0,0.4995901903,-1.2208479882,-0.092953784 C,0,0.5012096162,1.1786438105,0.0584309679 C,0,1.8914349587,-1.16366613,-0.1319881074 C,0,1.8945772786,1.119629987,0.0098378959 C,0,-0.212936746,-0.0220913212,0.0050479318 C,0,-1.7025440271,-0.0809649259,0.047583987 N,0,2.5896618753,-0.0209157171,-0.0825549922 O,0,-2.2739834643,1.1474901709,0.1507302434 O,0,-2.3550028721,-1.1017554587,-0.0013434575 H,0,-0.0322896839,-2.1646396058,-0.1361984735 H,0,-0.0125107321,2.129549918,0.1350401724 H,0,2.4760991479,-2.0777899438,-0.2088495042 H,0,2.4813359046,2.0348728521,0.0509198151 H,0,-3.2363646956,0.9943185092,0.1661253015 Recover connectivity data from disk. Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.404263 0.000000 3 C 1.393566 2.730458 0.000000 4 C 2.726608 1.395463 2.287699 0.000000 5 C 1.397969 1.398077 2.397989 2.396908 0.000000 6 C 2.483642 2.538358 3.757815 3.792378 1.491377 7 N 2.410051 2.412561 1.340091 1.338852 2.803968 8 O 3.655286 2.776902 4.772010 4.171034 2.374249 9 O 2.858545 3.655372 4.248898 4.795165 2.398784 10 H 1.084209 3.391172 2.168567 3.810587 2.154785 11 H 3.396968 1.083513 3.813343 2.161619 2.164862 12 H 2.157399 3.817851 1.087825 3.257221 3.391543 13 H 3.814149 2.157333 3.257620 1.087954 3.390031 14 H 4.351028 3.743666 5.571364 5.134851 3.193768 6 7 8 9 10 6 C 0.000000 7 N 4.294598 0.000000 8 O 1.358780 5.007458 0.000000 9 O 1.212481 5.062067 2.255836 0.000000 10 H 2.676794 3.387191 4.009704 2.557910 0.000000 11 H 2.783925 3.382773 2.465552 3.993395 4.302793 12 H 4.638332 2.063875 5.752827 4.933077 2.510943 13 H 4.688457 2.062963 4.838437 5.764663 4.897880 14 H 1.876937 5.919048 0.974616 2.279994 4.509602 11 12 13 14 11 H 0.000000 12 H 4.900321 0.000000 13 H 2.497060 4.120862 0.000000 14 H 3.418033 6.496976 5.812755 0.000000 Framework group C1[X(C6H5NO2)] Deg. of freedom 36 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.532515 1.210424 0.001575 2 6 0 -0.469618 -1.193014 -0.001884 3 6 0 -1.923043 1.118466 0.002639 4 6 0 -1.864865 -1.168486 -0.002824 5 6 0 0.212374 0.027439 -0.000225 6 6 0 1.700655 0.123488 -0.000756 7 7 0 -2.590697 -0.043461 0.000275 8 8 0 2.305483 -1.093242 0.005091 9 8 0 2.325622 1.162484 -0.004304 10 1 0 -0.025926 2.169004 0.002521 11 1 0 0.069780 -2.132721 -0.002823 12 1 0 -2.532419 2.019588 0.003185 13 1 0 -2.427066 -2.099923 -0.002367 14 1 0 3.263752 -0.915559 0.000107 --------------------------------------------------------------------- Rotational constants (GHZ): 4.0207982 1.2146397 0.9328425 106 basis functions, 165 primitive gaussians, 106 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 407.0863764608 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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) (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) SCF Done: E(RPBE+HF-PBE) = -433.977875344 A.U. after 13 cycles Convg = 0.2962D-08 -V/T = 2.0080 S**2 = 0.0000 NROrb= 106 NOA= 32 NOB= 32 NVA= 74 NVB= 74 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 C Isotropic = 95.5306 Anisotropy = 157.3613 XX= 59.8919 YX= -43.6542 ZX= 0.0138 XY= -26.1846 YY= 26.2621 ZY= -0.2272 XZ= 0.0502 YZ= -0.1777 ZZ= 200.4379 Eigenvalues: 4.3198 81.8338 200.4382 2 C Isotropic = 96.2467 Anisotropy = 152.0354 XX= 53.9938 YX= 46.7875 ZX= 0.0146 XY= 21.7418 YY= 37.1429 ZY= -0.2010 XZ= -0.0157 YZ= -0.1145 ZZ= 197.6035 Eigenvalues: 10.2829 80.8536 197.6037 3 C Isotropic = 70.8159 Anisotropy = 154.6717 XX= 50.0049 YX= 20.7952 ZX= 0.0658 XY= 45.7113 YY= -11.4870 ZY= -0.3016 XZ= 0.1521 YZ= -0.3767 ZZ= 173.9297 Eigenvalues: -26.0307 64.5480 173.9304 4 C Isotropic = 70.8766 Anisotropy = 154.9216 XX= 53.0693 YX= -18.6668 ZX= 0.0089 XY= -42.9294 YY= -14.5968 ZY= -0.2509 XZ= -0.0655 YZ= -0.2708 ZZ= 174.1574 Eigenvalues: -26.5155 64.9877 174.1577 5 C Isotropic = 86.9927 Anisotropy = 149.2769 XX= 4.1327 YX= -1.9098 ZX= 0.0542 XY= -2.6849 YY= 70.3353 ZY= -0.1667 XZ= 0.0264 YZ= -0.3268 ZZ= 186.5101 Eigenvalues: 4.0531 70.4144 186.5106 6 C Isotropic = 56.1063 Anisotropy = 79.4094 XX= 4.0528 YX= 43.9903 ZX= -0.1918 XY= 68.7053 YY= 55.2232 ZY= 0.2803 XZ= -0.2457 YZ= 0.4537 ZZ= 109.0428 Eigenvalues: -32.2474 91.5203 109.0459 7 N Isotropic = -60.9134 Anisotropy = 572.6927 XX= -103.1236 YX= 7.7700 ZX= 0.2039 XY= 7.4953 YY= -400.4954 ZY= -1.5394 XZ= 0.2749 YZ= -1.2916 ZZ= 320.8788 Eigenvalues: -400.6940 -102.9279 320.8817 8 O Isotropic = 165.9771 Anisotropy = 169.5775 XX= 80.1349 YX= -52.4344 ZX= 0.6334 XY= -174.5946 YY= 214.2422 ZY= 0.3800 XZ= 0.4095 YZ= -0.1656 ZZ= 203.5540 Eigenvalues: 15.3474 203.5550 279.0287 9 O Isotropic = -54.4802 Anisotropy = 552.6666 XX= -205.2589 YX= -37.0437 ZX= 0.0252 XY= -22.4511 YY= -272.1329 ZY= 2.5236 XZ= 0.2129 YZ= 2.9868 ZZ= 313.9512 Eigenvalues: -283.4616 -193.9431 313.9642 10 H Isotropic = 23.6298 Anisotropy = 5.5301 XX= 25.7411 YX= -2.1544 ZX= -0.0085 XY= -1.3518 YY= 25.3657 ZY= 0.0035 XZ= -0.0184 YZ= 0.0076 ZZ= 19.7826 Eigenvalues: 19.7826 23.7903 27.3166 11 H Isotropic = 23.8395 Anisotropy = 5.9373 XX= 26.1311 YX= 2.7555 ZX= 0.0062 XY= 1.1384 YY= 25.5232 ZY= 0.0058 XZ= 0.0186 YZ= 0.0132 ZZ= 19.8643 Eigenvalues: 19.8642 23.8566 27.7977 12 H Isotropic = 22.7063 Anisotropy = 5.5427 XX= 26.3917 YX= -0.1551 ZX= -0.0036 XY= 0.5502 YY= 22.3883 ZY= 0.0083 XZ= 0.0038 YZ= -0.0046 ZZ= 19.3389 Eigenvalues: 19.3389 22.3786 26.4015 13 H Isotropic = 22.7694 Anisotropy = 5.5001 XX= 26.4362 YX= 0.3231 ZX= -0.0011 XY= -0.3407 YY= 22.3492 ZY= 0.0107 XZ= -0.0087 YZ= -0.0092 ZZ= 19.5229 Eigenvalues: 19.5229 22.3492 26.4362 14 H Isotropic = 26.2565 Anisotropy = 12.8193 XX= 33.6890 YX= -2.3288 ZX= -0.0155 XY= -5.4554 YY= 21.1997 ZY= 0.0405 XZ= -0.0387 YZ= 0.0287 ZZ= 23.8808 Eigenvalues: 20.0860 23.8809 34.8027 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) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17853 -19.12731 -14.33550 -10.32875 -10.22933 Alpha occ. eigenvalues -- -10.22868 -10.22717 -10.21007 -10.20869 -1.16145 Alpha occ. eigenvalues -- -1.07086 -1.00163 -0.86483 -0.80483 -0.71971 Alpha occ. eigenvalues -- -0.67174 -0.63039 -0.57099 -0.52527 -0.50121 Alpha occ. eigenvalues -- -0.48497 -0.48347 -0.47491 -0.46075 -0.42589 Alpha occ. eigenvalues -- -0.41169 -0.38725 -0.33742 -0.31299 -0.30144 Alpha occ. eigenvalues -- -0.29090 -0.26748 Alpha virt. eigenvalues -- -0.06221 -0.01616 0.05330 0.10199 0.13870 Alpha virt. eigenvalues -- 0.16453 0.16632 0.19603 0.21503 0.24037 Alpha virt. eigenvalues -- 0.26141 0.29149 0.32692 0.33400 0.39700 Alpha virt. eigenvalues -- 0.44566 0.51505 0.54532 0.67942 0.68964 Alpha virt. eigenvalues -- 0.71679 0.72197 0.75850 0.77209 0.78140 Alpha virt. eigenvalues -- 0.79794 0.82947 0.83753 0.84319 0.84830 Alpha virt. eigenvalues -- 0.88775 0.90768 0.96656 0.99703 1.00758 Alpha virt. eigenvalues -- 1.08232 1.14153 1.18376 1.22302 1.26732 Alpha virt. eigenvalues -- 1.32654 1.35294 1.38505 1.43154 1.43249 Alpha virt. eigenvalues -- 1.47274 1.49855 1.55405 1.59220 1.59920 Alpha virt. eigenvalues -- 1.67338 1.67939 1.73900 1.83167 1.93690 Alpha virt. eigenvalues -- 1.94401 2.04443 2.04800 2.05723 2.13381 Alpha virt. eigenvalues -- 2.22733 2.26913 2.37826 2.38637 2.51714 Alpha virt. eigenvalues -- 2.63191 2.65238 2.73456 2.74160 2.77227 Alpha virt. eigenvalues -- 2.82537 3.05104 3.17757 3.51257 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 C -0.152300 2 C -0.165195 3 C 0.137050 4 C 0.138819 5 C -0.132784 6 C 0.702548 7 N -0.564807 8 O -0.479515 9 O -0.494781 10 H 0.180248 11 H 0.177255 12 H 0.180911 13 H 0.180275 14 H 0.292277 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.027948 2 C 0.012060 3 C 0.317961 4 C 0.319094 5 C -0.132784 6 C 0.702548 7 N -0.564807 8 O -0.187239 9 O -0.494781 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 1153.8539 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.5667 Y= -1.1999 Z= -0.0040 Tot= 1.9735 1\1\GINC-CHAROLAIS\SP\RPBE1PBE\3-21G**\C6H5N1O2\MILO\16-Jan-2007\0\\#T PBE1PBE/3-21G** GUESS=READ GEOM=CHECKPOINT NMR\\isonicotinic_acid_964 9\\0,1\C,0,0.4995901903,-1.2208479882,-0.092953784\C,0,0.5012096162,1. 1786438105,0.0584309679\C,0,1.8914349587,-1.16366613,-0.1319881074\C,0 ,1.8945772786,1.119629987,0.0098378959\C,0,-0.212936746,-0.0220913212, 0.0050479318\C,0,-1.7025440271,-0.0809649259,0.047583987\N,0,2.5896618 753,-0.0209157171,-0.0825549922\O,0,-2.2739834643,1.1474901709,0.15073 02434\O,0,-2.3550028721,-1.1017554587,-0.0013434575\H,0,-0.0322896839, -2.1646396058,-0.1361984735\H,0,-0.0125107321,2.129549918,0.1350401724 \H,0,2.4760991479,-2.0777899438,-0.2088495042\H,0,2.4813359046,2.03487 28521,0.0509198151\H,0,-3.2363646956,0.9943185092,0.1661253015\\Versio n=IA64L-G03RevC.02\State=1-A\HF=-433.9778753\RMSD=2.962e-09\Dipole=-0. 603241,0.4863568,0.0487915\PG=C01 [X(C6H5N1O2)]\\@ THE MOST BEAUTIFUL EXPERIENCE WE CAN HAVE IS THE MYSTERIOUS. IT IS THE FUNDAMENTAL EMOTION WHICH STANDS AT AT THE CRADLE OF TRUE ART AND TRUE SCIENCE. -- ALBERT EINSTEIN Job cpu time: 0 days 0 hours 0 minutes 22.2 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 15 Scr= 1 Normal termination of Gaussian 03 at Tue Jan 16 17:56:57 2007.