Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe /tmp/webmo-5066/2455/Gau-25663.inp -scrdir=/tmp/webmo-5066/2455/ Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 25664. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(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 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64L-G09RevC.01 23-Sep-2011 31-Jan-2012 ****************************************** %NProcShared=2 Will use up to 2 processors via shared memory. ------------------------------------------------------- #N B3LYP/6-31G(d) OPT(NewEstmFC) FREQ Geom=Connectivity ------------------------------------------------------- 1/10=7,14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/29=1/1,2,3,16; 1/10=7,14=-1,18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------- C6H5NO2 ------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 1 B5 2 A4 3 D3 0 H 6 B6 1 A5 2 D4 0 H 5 B7 4 A6 3 D5 0 H 4 B8 3 A7 2 D6 0 H 3 B9 2 A8 1 D7 0 H 2 B10 1 A9 6 D8 0 N 1 B11 2 A10 3 D9 0 O 12 B12 1 A11 2 D10 0 O 12 B13 1 A12 2 D11 0 Variables: B1 1.4245 B2 1.4245 B3 1.4245 B4 1.4245 B5 1.4245 B6 1.09 B7 1.09 B8 1.09 B9 1.09 B10 1.09 B11 1.52 B12 1.48 B13 1.48 A1 120. A2 120. A3 120. A4 120. A5 120. A6 120. A7 120. A8 120. A9 120. A10 120. A11 120. A12 120. D1 0. D2 0. D3 0. D4 -180. D5 -180. D6 180. D7 -180. D8 -180. D9 180. D10 -180. D11 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4245 estimate D2E/DX2 ! ! R2 R(1,6) 1.4245 estimate D2E/DX2 ! ! R3 R(1,12) 1.52 estimate D2E/DX2 ! ! R4 R(2,3) 1.4245 estimate D2E/DX2 ! ! R5 R(2,11) 1.09 estimate D2E/DX2 ! ! R6 R(3,4) 1.4245 estimate D2E/DX2 ! ! R7 R(3,10) 1.09 estimate D2E/DX2 ! ! R8 R(4,5) 1.4245 estimate D2E/DX2 ! ! R9 R(4,9) 1.09 estimate D2E/DX2 ! ! R10 R(5,6) 1.4245 estimate D2E/DX2 ! ! R11 R(5,8) 1.09 estimate D2E/DX2 ! ! R12 R(6,7) 1.09 estimate D2E/DX2 ! ! R13 R(12,13) 1.48 estimate D2E/DX2 ! ! R14 R(12,14) 1.48 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,12) 120.0 estimate D2E/DX2 ! ! A3 A(6,1,12) 120.0 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.0 estimate D2E/DX2 ! ! A5 A(1,2,11) 120.0 estimate D2E/DX2 ! ! A6 A(3,2,11) 120.0 estimate D2E/DX2 ! ! A7 A(2,3,4) 120.0 estimate D2E/DX2 ! ! A8 A(2,3,10) 120.0 estimate D2E/DX2 ! ! A9 A(4,3,10) 120.0 estimate D2E/DX2 ! ! A10 A(3,4,5) 120.0 estimate D2E/DX2 ! ! A11 A(3,4,9) 120.0 estimate D2E/DX2 ! ! A12 A(5,4,9) 120.0 estimate D2E/DX2 ! ! A13 A(4,5,6) 120.0 estimate D2E/DX2 ! ! A14 A(4,5,8) 120.0 estimate D2E/DX2 ! ! A15 A(6,5,8) 120.0 estimate D2E/DX2 ! ! A16 A(1,6,5) 120.0 estimate D2E/DX2 ! ! A17 A(1,6,7) 120.0 estimate D2E/DX2 ! ! A18 A(5,6,7) 120.0 estimate D2E/DX2 ! ! A19 A(1,12,13) 120.0 estimate D2E/DX2 ! ! A20 A(1,12,14) 120.0 estimate D2E/DX2 ! ! A21 A(13,12,14) 120.0 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.0 estimate D2E/DX2 ! ! D2 D(6,1,2,11) 180.0 estimate D2E/DX2 ! ! D3 D(12,1,2,3) 180.0 estimate D2E/DX2 ! ! D4 D(12,1,2,11) 0.0 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 0.0 estimate D2E/DX2 ! ! D6 D(2,1,6,7) 180.0 estimate D2E/DX2 ! ! D7 D(12,1,6,5) 180.0 estimate D2E/DX2 ! ! D8 D(12,1,6,7) 0.0 estimate D2E/DX2 ! ! D9 D(2,1,12,13) 180.0 estimate D2E/DX2 ! ! D10 D(2,1,12,14) 0.0 estimate D2E/DX2 ! ! D11 D(6,1,12,13) 0.0 estimate D2E/DX2 ! ! D12 D(6,1,12,14) 180.0 estimate D2E/DX2 ! ! D13 D(1,2,3,4) 0.0 estimate D2E/DX2 ! ! D14 D(1,2,3,10) 180.0 estimate D2E/DX2 ! ! D15 D(11,2,3,4) 180.0 estimate D2E/DX2 ! ! D16 D(11,2,3,10) 0.0 estimate D2E/DX2 ! ! D17 D(2,3,4,5) 0.0 estimate D2E/DX2 ! ! D18 D(2,3,4,9) 180.0 estimate D2E/DX2 ! ! D19 D(10,3,4,5) 180.0 estimate D2E/DX2 ! ! D20 D(10,3,4,9) 0.0 estimate D2E/DX2 ! ! D21 D(3,4,5,6) 0.0 estimate D2E/DX2 ! ! D22 D(3,4,5,8) 180.0 estimate D2E/DX2 ! ! D23 D(9,4,5,6) 180.0 estimate D2E/DX2 ! ! D24 D(9,4,5,8) 0.0 estimate D2E/DX2 ! ! D25 D(4,5,6,1) 0.0 estimate D2E/DX2 ! ! D26 D(4,5,6,7) 180.0 estimate D2E/DX2 ! ! D27 D(8,5,6,1) 180.0 estimate D2E/DX2 ! ! D28 D(8,5,6,7) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 73 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.424500 3 6 0 1.233653 0.000000 2.136750 4 6 0 2.467306 0.000000 1.424500 5 6 0 2.467306 0.000000 0.000000 6 6 0 1.233653 0.000000 -0.712250 7 1 0 1.233653 0.000000 -1.802250 8 1 0 3.411274 0.000000 -0.545000 9 1 0 3.411274 0.000000 1.969500 10 1 0 1.233653 0.000000 3.226750 11 1 0 -0.943968 0.000000 1.969500 12 7 0 -1.316359 0.000000 -0.760000 13 8 0 -1.316359 0.000000 -2.240000 14 8 0 -2.598076 0.000000 -0.020000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424500 0.000000 3 C 2.467306 1.424500 0.000000 4 C 2.849000 2.467306 1.424500 0.000000 5 C 2.467306 2.849000 2.467306 1.424500 0.000000 6 C 1.424500 2.467306 2.849000 2.467306 1.424500 7 H 2.184034 3.454536 3.939000 3.454536 2.184034 8 H 3.454536 3.939000 3.454536 2.184034 1.090000 9 H 3.939000 3.454536 2.184034 1.090000 2.184034 10 H 3.454536 2.184034 1.090000 2.184034 3.454536 11 H 2.184034 1.090000 2.184034 3.454536 3.939000 12 N 1.520000 2.550459 3.859238 4.369000 3.859238 13 O 2.598153 3.893759 5.065422 5.267322 4.397013 14 O 2.598153 2.972639 4.397013 5.267322 5.065422 6 7 8 9 10 6 C 0.000000 7 H 1.090000 0.000000 8 H 2.184034 2.514500 0.000000 9 H 3.454536 4.355242 2.514500 0.000000 10 H 3.939000 5.029000 4.355242 2.514500 0.000000 11 H 3.454536 4.355242 5.029000 4.355242 2.514500 12 N 2.550459 2.754786 4.732519 5.459000 4.732519 13 O 2.972639 2.587312 5.022304 6.330119 6.032240 14 O 3.893759 4.225940 6.032240 6.330119 5.022304 11 12 13 14 11 H 0.000000 12 N 2.754786 0.000000 13 O 4.225940 1.480000 0.000000 14 O 2.587312 1.480000 2.563435 0.000000 Stoichiometry C6H5NO2 Framework group C2V[C2(HCCN),SGV(C4H4O2)] Deg. of freedom 13 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.220609 2 6 0 0.000000 1.233653 -0.491641 3 6 0 0.000000 1.233653 -1.916141 4 6 0 0.000000 0.000000 -2.628391 5 6 0 0.000000 -1.233653 -1.916141 6 6 0 0.000000 -1.233653 -0.491641 7 1 0 0.000000 -2.177621 0.053359 8 1 0 0.000000 -2.177621 -2.461141 9 1 0 0.000000 0.000000 -3.718391 10 1 0 0.000000 2.177621 -2.461141 11 1 0 0.000000 2.177621 0.053359 12 7 0 0.000000 0.000000 1.740609 13 8 0 0.000000 -1.281718 2.480609 14 8 0 0.000000 1.281718 2.480609 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4921000 1.1427540 0.8610004 Standard basis: 6-31G(d) (6D, 7F) There are 63 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 21 symmetry adapted basis functions of B1 symmetry. There are 46 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 145 basis functions, 272 primitive gaussians, 145 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 387.9544308924 Hartrees. NAtoms= 14 NActive= 14 NUniq= 9 SFac= 2.42D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 145 RedAO= T NBF= 63 15 21 46 NBsUse= 145 1.00D-06 NBFU= 63 15 21 46 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= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (B2) (A1) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (B1) (A2) (B1) (A1) (A2) (B2) Virtual (B1) (A2) (B1) (A1) (B1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (B2) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (A1) (A2) (B1) (B2) (A2) (B1) (A1) (B1) (A1) (B2) (B1) (A1) (B2) (B2) (A1) (A1) (B2) (A2) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (B2) (B2) (A1) (A2) (A1) (B2) (B1) (B1) (A1) (A2) (B2) (B1) (A2) (A2) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (A1) (B1) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (B2) (A2) (B1) (B1) (A2) (B1) (B2) (A1) (A2) (B1) (A1) (B2) (A1) (A2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) The electronic state of the initial guess is 1-A1. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -436.644463092 A.U. after 16 cycles Convg = 0.3508D-08 -V/T = 2.0126 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B2) (A1) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (B2) (B1) (A1) (B1) (B2) (A1) (B1) (A2) (A2) (B2) Virtual (B1) (A2) (B1) (A1) (A1) (B2) (B1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (B2) (A1) (B1) (A1) (B2) (A1) (A1) (B1) (B2) (A2) (A1) (B2) (A2) (B1) (A1) (B1) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A2) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (A2) (A1) (B2) (B1) (A1) (A2) (B1) (B2) (A2) (B1) (A1) (A2) (B2) (A1) (A1) (B2) (B1) (B2) (A1) (A2) (A1) (B1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A2) (B1) (A2) (B2) (B1) (A1) (A2) (B1) (A1) (B2) (A1) (A2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -19.19947 -19.19946 -14.55444 -10.28879 -10.24349 Alpha occ. eigenvalues -- -10.24348 -10.24153 -10.23735 -10.23732 -1.05392 Alpha occ. eigenvalues -- -0.93504 -0.88640 -0.80936 -0.77782 -0.72140 Alpha occ. eigenvalues -- -0.64103 -0.61378 -0.54701 -0.50444 -0.49410 Alpha occ. eigenvalues -- -0.47387 -0.45575 -0.44734 -0.44410 -0.39834 Alpha occ. eigenvalues -- -0.38394 -0.38326 -0.29817 -0.28812 -0.28795 Alpha occ. eigenvalues -- -0.28257 -0.28026 Alpha virt. eigenvalues -- -0.14507 -0.04337 -0.02939 -0.00281 0.07290 Alpha virt. eigenvalues -- 0.08640 0.11369 0.12266 0.13094 0.15514 Alpha virt. eigenvalues -- 0.16564 0.16612 0.24910 0.25780 0.28847 Alpha virt. eigenvalues -- 0.30067 0.43848 0.46418 0.48842 0.50541 Alpha virt. eigenvalues -- 0.51083 0.53984 0.55061 0.56136 0.56576 Alpha virt. eigenvalues -- 0.56642 0.57246 0.59050 0.62551 0.63064 Alpha virt. eigenvalues -- 0.68160 0.71229 0.76146 0.78971 0.79125 Alpha virt. eigenvalues -- 0.81447 0.81659 0.82943 0.83749 0.88330 Alpha virt. eigenvalues -- 0.89442 0.92788 0.93079 0.93547 0.97595 Alpha virt. eigenvalues -- 0.99380 1.02790 1.03665 1.07311 1.08891 Alpha virt. eigenvalues -- 1.13183 1.13220 1.21066 1.22587 1.27841 Alpha virt. eigenvalues -- 1.28213 1.37405 1.38769 1.39587 1.40404 Alpha virt. eigenvalues -- 1.43665 1.44647 1.46324 1.46841 1.50537 Alpha virt. eigenvalues -- 1.65136 1.71261 1.71938 1.76071 1.77138 Alpha virt. eigenvalues -- 1.80554 1.81657 1.83651 1.85389 1.88101 Alpha virt. eigenvalues -- 1.88184 1.91429 1.92402 1.94896 1.98047 Alpha virt. eigenvalues -- 2.06662 2.07276 2.08002 2.08203 2.18630 Alpha virt. eigenvalues -- 2.20941 2.22468 2.23686 2.31066 2.34713 Alpha virt. eigenvalues -- 2.35764 2.46044 2.52818 2.52830 2.56221 Alpha virt. eigenvalues -- 2.65039 2.66163 2.66618 2.69741 2.83048 Alpha virt. eigenvalues -- 2.90070 2.91331 3.06371 3.28619 3.48833 Alpha virt. eigenvalues -- 3.63380 3.85716 4.01858 4.06683 4.08338 Alpha virt. eigenvalues -- 4.28194 4.31304 4.62108 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.790925 0.489918 -0.020656 -0.032794 -0.020656 0.489918 2 C 0.489918 4.999533 0.492803 -0.032311 -0.033720 -0.067970 3 C -0.020656 0.492803 4.904477 0.523306 -0.029130 -0.033720 4 C -0.032794 -0.032311 0.523306 4.869950 0.523306 -0.032311 5 C -0.020656 -0.033720 -0.029130 0.523306 4.904477 0.492803 6 C 0.489918 -0.067970 -0.033720 -0.032311 0.492803 4.999533 7 H -0.031927 0.004951 0.000080 0.003859 -0.034437 0.348048 8 H 0.002969 0.000435 0.003933 -0.038835 0.364112 -0.035782 9 H 0.000433 0.003920 -0.038781 0.361677 -0.038781 0.003920 10 H 0.002969 -0.035782 0.364112 -0.038835 0.003933 0.000435 11 H -0.031927 0.348048 -0.034437 0.003859 0.000080 0.004951 12 N 0.154750 -0.036369 0.003100 -0.000029 0.003100 -0.036369 13 O -0.043736 0.002247 -0.000009 -0.000002 0.000535 0.003318 14 O -0.043736 0.003318 0.000535 -0.000002 -0.000009 0.002247 7 8 9 10 11 12 1 C -0.031927 0.002969 0.000433 0.002969 -0.031927 0.154750 2 C 0.004951 0.000435 0.003920 -0.035782 0.348048 -0.036369 3 C 0.000080 0.003933 -0.038781 0.364112 -0.034437 0.003100 4 C 0.003859 -0.038835 0.361677 -0.038835 0.003859 -0.000029 5 C -0.034437 0.364112 -0.038781 0.003933 0.000080 0.003100 6 C 0.348048 -0.035782 0.003920 0.000435 0.004951 -0.036369 7 H 0.513972 -0.004250 -0.000113 0.000009 -0.000110 -0.007404 8 H -0.004250 0.549269 -0.004144 -0.000141 0.000009 -0.000052 9 H -0.000113 -0.004144 0.556542 -0.004144 -0.000113 0.000003 10 H 0.000009 -0.000141 -0.004144 0.549269 -0.004250 -0.000052 11 H -0.000110 0.000009 -0.000113 -0.004250 0.513972 -0.007404 12 N -0.007404 -0.000052 0.000003 -0.000052 -0.007404 6.390625 13 O 0.014341 -0.000001 0.000000 0.000000 0.000074 0.206726 14 O 0.000074 0.000000 0.000000 -0.000001 0.014341 0.206726 13 14 1 C -0.043736 -0.043736 2 C 0.002247 0.003318 3 C -0.000009 0.000535 4 C -0.000002 -0.000002 5 C 0.000535 -0.000009 6 C 0.003318 0.002247 7 H 0.014341 0.000074 8 H -0.000001 0.000000 9 H 0.000000 0.000000 10 H 0.000000 -0.000001 11 H 0.000074 0.014341 12 N 0.206726 0.206726 13 O 8.165616 -0.035887 14 O -0.035887 8.165616 Mulliken atomic charges: 1 1 C 0.293551 2 C -0.139023 3 C -0.135613 4 C -0.110837 5 C -0.135613 6 C -0.139023 7 H 0.192908 8 H 0.162479 9 H 0.159580 10 H 0.162479 11 H 0.192908 12 N 0.122648 13 O -0.313222 14 O -0.313222 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.293551 2 C 0.053885 3 C 0.026865 4 C 0.048742 5 C 0.026865 6 C 0.053885 12 N 0.122648 13 O -0.313222 14 O -0.313222 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 1243.8032 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -6.1544 Tot= 6.1544 Quadrupole moment (field-independent basis, Debye-Ang): XX= -52.7686 YY= -46.6189 ZZ= -55.3246 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1979 YY= 4.9518 ZZ= -3.7539 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -40.9676 XYY= 0.0000 XXY= 0.0000 XXZ= 11.6194 XZZ= 0.0000 YZZ= 0.0000 YYZ= -9.2514 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -49.7677 YYYY= -373.5906 ZZZZ= -1096.7519 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -81.7491 XXZZ= -199.6132 YYZZ= -247.7262 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 3.879544308924D+02 E-N=-1.792994167448D+03 KE= 4.312261802120D+02 Symmetry A1 KE= 2.648855380102D+02 Symmetry A2 KE= 7.076048068195D+00 Symmetry B1 KE= 7.994442059250D+00 Symmetry B2 KE= 1.512701520743D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.013684813 0.000000000 -0.007900930 2 6 0.009505700 0.000000000 -0.000934897 3 6 -0.002354720 0.000000000 -0.026620458 4 6 -0.018721841 0.000000000 -0.010809060 5 6 -0.024231353 0.000000000 0.011270982 6 6 0.003943206 0.000000000 0.008699626 7 1 -0.002872610 0.000000000 0.004416743 8 1 -0.004028245 0.000000000 0.000527382 9 1 -0.002576735 0.000000000 -0.001487679 10 1 -0.001557397 0.000000000 -0.003752253 11 1 0.002388707 0.000000000 -0.004696125 12 7 -0.087533439 0.000000000 -0.050537454 13 8 0.006541466 0.000000000 0.152318095 14 8 0.135182073 0.000000000 -0.070493972 ------------------------------------------------------------------- Cartesian Forces: Max 0.152318095 RMS 0.037520978 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.152318095 RMS 0.029668986 Search for a local minimum. Step number 1 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00230 0.01292 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.22000 0.22000 0.23483 0.25000 Eigenvalues --- 0.25000 0.25000 0.30367 0.34570 0.34570 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.38396 0.38584 0.41790 0.41790 0.41790 Eigenvalues --- 0.41790 RFO step: Lambda=-1.19379288D-01 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.591 Iteration 1 RMS(Cart)= 0.05543642 RMS(Int)= 0.00023460 Iteration 2 RMS(Cart)= 0.00035255 RMS(Int)= 0.00001193 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00001193 ClnCor: largest displacement from symmetrization is 2.72D-10 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69191 -0.02673 0.00000 -0.02939 -0.02937 2.66254 R2 2.69191 -0.02673 0.00000 -0.02939 -0.02937 2.66254 R3 2.87238 -0.06257 0.00000 -0.08737 -0.08737 2.78501 R4 2.69191 -0.03087 0.00000 -0.03394 -0.03394 2.65797 R5 2.05980 -0.00442 0.00000 -0.00558 -0.00558 2.05422 R6 2.69191 -0.02157 0.00000 -0.02371 -0.02373 2.66818 R7 2.05980 -0.00375 0.00000 -0.00474 -0.00474 2.05506 R8 2.69191 -0.02157 0.00000 -0.02371 -0.02373 2.66818 R9 2.05980 -0.00298 0.00000 -0.00376 -0.00376 2.05604 R10 2.69191 -0.03087 0.00000 -0.03394 -0.03394 2.65797 R11 2.05980 -0.00375 0.00000 -0.00474 -0.00474 2.05506 R12 2.05980 -0.00442 0.00000 -0.00558 -0.00558 2.05422 R13 2.79679 -0.15232 0.00000 -0.19347 -0.19347 2.60333 R14 2.79679 -0.15232 0.00000 -0.19347 -0.19347 2.60333 A1 2.09440 0.01427 0.00000 0.02311 0.02315 2.11754 A2 2.09440 -0.00713 0.00000 -0.01155 -0.01157 2.08282 A3 2.09440 -0.00713 0.00000 -0.01155 -0.01157 2.08282 A4 2.09440 -0.00848 0.00000 -0.01442 -0.01440 2.07999 A5 2.09440 0.00128 0.00000 0.00096 0.00095 2.09534 A6 2.09440 0.00720 0.00000 0.01347 0.01346 2.10785 A7 2.09440 0.00021 0.00000 0.00072 0.00070 2.09509 A8 2.09440 -0.00171 0.00000 -0.00375 -0.00374 2.09066 A9 2.09440 0.00150 0.00000 0.00303 0.00304 2.09744 A10 2.09440 0.00227 0.00000 0.00431 0.00427 2.09867 A11 2.09440 -0.00113 0.00000 -0.00216 -0.00214 2.09226 A12 2.09440 -0.00113 0.00000 -0.00216 -0.00214 2.09226 A13 2.09440 0.00021 0.00000 0.00072 0.00070 2.09509 A14 2.09440 0.00150 0.00000 0.00303 0.00304 2.09744 A15 2.09440 -0.00171 0.00000 -0.00375 -0.00374 2.09066 A16 2.09440 -0.00848 0.00000 -0.01442 -0.01440 2.07999 A17 2.09440 0.00128 0.00000 0.00096 0.00095 2.09534 A18 2.09440 0.00720 0.00000 0.01347 0.01346 2.10785 A19 2.09440 -0.00610 0.00000 -0.00975 -0.00975 2.08464 A20 2.09440 -0.00610 0.00000 -0.00975 -0.00975 2.08464 A21 2.09440 0.01220 0.00000 0.01951 0.01951 2.11390 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.152318 0.000450 NO RMS Force 0.029669 0.000300 NO Maximum Displacement 0.268148 0.001800 NO RMS Displacement 0.055310 0.001200 NO Predicted change in Energy=-5.506310D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.006418 0.000000 0.003706 2 6 0 -0.009887 0.000000 1.412569 3 6 0 1.210198 0.000000 2.112386 4 6 0 2.431464 0.000000 1.403806 5 6 0 2.434479 0.000000 -0.008131 6 6 0 1.218377 0.000000 -0.714847 7 1 0 1.206826 0.000000 -1.801832 8 1 0 3.375780 0.000000 -0.552732 9 1 0 3.373709 0.000000 1.947812 10 1 0 1.209210 0.000000 3.199877 11 1 0 -0.957020 0.000000 1.946058 12 7 0 -1.269898 0.000000 -0.733176 13 8 0 -1.256463 0.000000 -2.110731 14 8 0 -2.456179 0.000000 -0.032763 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408957 0.000000 3 C 2.428089 1.406539 0.000000 4 C 2.800201 2.441367 1.411941 0.000000 5 C 2.428089 2.827245 2.448562 1.411941 0.000000 6 C 1.408957 2.456528 2.827245 2.441367 1.406539 7 H 2.168166 3.436970 3.914220 3.431597 2.173590 8 H 3.414999 3.914734 3.434035 2.172504 1.087491 9 H 3.888212 3.425669 2.169762 1.088011 2.169762 10 H 3.414999 2.163485 1.087491 2.172504 3.434035 11 H 2.168166 1.087047 2.173590 3.431597 3.914220 12 N 1.473763 2.488342 3.774665 4.273965 3.774665 13 O 2.462867 3.737325 4.890719 5.094387 4.247820 14 O 2.462867 2.841360 4.247820 5.094387 4.890719 6 7 8 9 10 6 C 0.000000 7 H 1.087047 0.000000 8 H 2.163485 2.502921 0.000000 9 H 3.425669 4.330729 2.500544 0.000000 10 H 3.914734 5.001710 4.333139 2.500544 0.000000 11 H 3.436970 4.327691 5.001710 4.330729 2.502921 12 N 2.488342 2.697441 4.649181 5.361975 4.649181 13 O 2.841360 2.482581 4.887232 6.157131 5.855092 14 O 3.737325 4.067826 5.855092 6.157131 4.887232 11 12 13 14 11 H 0.000000 12 N 2.697441 0.000000 13 O 4.067826 1.377621 0.000000 14 O 2.482581 1.377621 2.399431 0.000000 Stoichiometry C6H5NO2 Framework group C2V[C2(HCCN),SGV(C4H4O2)] Deg. of freedom 13 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.233711 2 6 0 0.000000 1.228264 -0.456599 3 6 0 0.000000 1.224281 -1.863132 4 6 0 0.000000 0.000000 -2.566490 5 6 0 0.000000 -1.224281 -1.863132 6 6 0 0.000000 -1.228264 -0.456599 7 1 0 0.000000 -2.163845 0.096897 8 1 0 0.000000 -2.166569 -2.406022 9 1 0 0.000000 0.000000 -3.654501 10 1 0 0.000000 2.166569 -2.406022 11 1 0 0.000000 2.163845 0.096897 12 7 0 0.000000 0.000000 1.707475 13 8 0 0.000000 -1.199716 2.384617 14 8 0 0.000000 1.199716 2.384617 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6855975 1.2167648 0.9147642 Standard basis: 6-31G(d) (6D, 7F) There are 63 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 21 symmetry adapted basis functions of B1 symmetry. There are 46 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 145 basis functions, 272 primitive gaussians, 145 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 398.8805411488 Hartrees. NAtoms= 14 NActive= 14 NUniq= 9 SFac= 2.42D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 145 RedAO= T NBF= 63 15 21 46 NBsUse= 145 1.00D-06 NBFU= 63 15 21 46 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (B2) (A1) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (B2) (B1) (A1) (B1) (B2) (A1) (B1) (A2) (A2) (B2) Virtual (B1) (A2) (B1) (A1) (A1) (B2) (B1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (B2) (A1) (B1) (A1) (B2) (A1) (A1) (B1) (B2) (A2) (A1) (B2) (A2) (B1) (A1) (B1) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A2) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (A2) (A1) (B2) (B1) (A1) (A2) (B1) (B2) (A2) (B1) (A1) (A2) (B2) (A1) (A1) (B2) (B1) (B2) (A1) (A2) (A1) (B1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A2) (B1) (A2) (B2) (B1) (A1) (A2) (B1) (A1) (B2) (A1) (A2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) 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= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -436.707690422 A.U. after 13 cycles Convg = 0.8322D-08 -V/T = 2.0113 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.008226791 0.000000000 -0.004749740 2 6 0.004841420 0.000000000 0.000866689 3 6 0.000198735 0.000000000 -0.014027338 4 6 -0.009566390 0.000000000 -0.005523158 5 6 -0.012048663 0.000000000 0.007185779 6 6 0.003171285 0.000000000 0.003759448 7 1 -0.002239525 0.000000000 0.002831619 8 1 -0.001719750 0.000000000 0.000334411 9 1 -0.001181402 0.000000000 -0.000682083 10 1 -0.000570267 0.000000000 -0.001656553 11 1 0.001332491 0.000000000 -0.003355295 12 7 -0.087069206 0.000000000 -0.050269430 13 8 0.003764363 0.000000000 0.124051233 14 8 0.109313701 0.000000000 -0.058765583 ------------------------------------------------------------------- Cartesian Forces: Max 0.124051233 RMS 0.031472641 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.124008622 RMS 0.022859577 Search for a local minimum. Step number 2 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -6.32D-02 DEPred=-5.51D-02 R= 1.15D+00 SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 1.15D+00 RLast= 3.00D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.01292 0.01764 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.14865 0.16000 0.16000 0.16000 Eigenvalues --- 0.16014 0.16104 0.22000 0.22001 0.23880 Eigenvalues --- 0.25000 0.25000 0.25047 0.33181 0.34570 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34899 Eigenvalues --- 0.38396 0.38655 0.41788 0.41789 0.41790 Eigenvalues --- 0.47135 RFO step: Lambda=-1.41008192D-02 EMin= 2.30000000D-03 Quartic linear search produced a step of 1.41250. Iteration 1 RMS(Cart)= 0.03706308 RMS(Int)= 0.03388540 Iteration 2 RMS(Cart)= 0.03335278 RMS(Int)= 0.00003096 Iteration 3 RMS(Cart)= 0.00003048 RMS(Int)= 0.00001785 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001785 ClnCor: largest displacement from symmetrization is 6.92D-09 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66254 -0.01266 -0.04149 0.02939 -0.01207 2.65047 R2 2.66254 -0.01266 -0.04149 0.02939 -0.01207 2.65047 R3 2.78501 -0.03003 -0.12342 0.11213 -0.01128 2.77373 R4 2.65797 -0.01436 -0.04794 0.03540 -0.01254 2.64543 R5 2.05422 -0.00281 -0.00788 0.00181 -0.00607 2.04815 R6 2.66818 -0.01166 -0.03352 0.01572 -0.01784 2.65035 R7 2.05506 -0.00166 -0.00670 0.00635 -0.00035 2.05471 R8 2.66818 -0.01166 -0.03352 0.01572 -0.01784 2.65035 R9 2.05604 -0.00136 -0.00531 0.00470 -0.00061 2.05543 R10 2.65797 -0.01436 -0.04794 0.03540 -0.01254 2.64543 R11 2.05506 -0.00166 -0.00670 0.00635 -0.00035 2.05471 R12 2.05422 -0.00281 -0.00788 0.00181 -0.00607 2.04815 R13 2.60333 -0.12401 -0.27327 -0.11672 -0.38999 2.21334 R14 2.60333 -0.12401 -0.27327 -0.11672 -0.38999 2.21334 A1 2.11754 0.00595 0.03269 -0.04406 -0.01131 2.10623 A2 2.08282 -0.00297 -0.01635 0.02203 0.00565 2.08848 A3 2.08282 -0.00297 -0.01635 0.02203 0.00565 2.08848 A4 2.07999 -0.00388 -0.02035 0.02575 0.00543 2.08542 A5 2.09534 -0.00039 0.00134 -0.01120 -0.00988 2.08546 A6 2.10785 0.00427 0.01901 -0.01455 0.00445 2.11230 A7 2.09509 0.00047 0.00098 0.00153 0.00249 2.09758 A8 2.09066 -0.00082 -0.00528 0.00942 0.00416 2.09481 A9 2.09744 0.00035 0.00430 -0.01096 -0.00664 2.09080 A10 2.09867 0.00088 0.00603 -0.01050 -0.00453 2.09414 A11 2.09226 -0.00044 -0.00302 0.00525 0.00226 2.09452 A12 2.09226 -0.00044 -0.00302 0.00525 0.00226 2.09452 A13 2.09509 0.00047 0.00098 0.00153 0.00249 2.09758 A14 2.09744 0.00035 0.00430 -0.01096 -0.00664 2.09080 A15 2.09066 -0.00082 -0.00528 0.00942 0.00416 2.09481 A16 2.07999 -0.00388 -0.02035 0.02575 0.00543 2.08542 A17 2.09534 -0.00039 0.00134 -0.01120 -0.00988 2.08546 A18 2.10785 0.00427 0.01901 -0.01455 0.00445 2.11230 A19 2.08464 -0.00432 -0.01378 0.00231 -0.01147 2.07317 A20 2.08464 -0.00432 -0.01378 0.00231 -0.01147 2.07317 A21 2.11390 0.00863 0.02755 -0.00461 0.02294 2.13684 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.124009 0.000450 NO RMS Force 0.022860 0.000300 NO Maximum Displacement 0.379713 0.001800 NO RMS Displacement 0.069597 0.001200 NO Predicted change in Energy=-7.536655D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.008514 0.000000 -0.004916 2 6 0 -0.016816 0.000000 1.397631 3 6 0 1.197667 0.000000 2.093873 4 6 0 2.412359 0.000000 1.392776 5 6 0 2.412181 0.000000 -0.009726 6 6 0 1.201976 0.000000 -0.713378 7 1 0 1.185882 0.000000 -1.797091 8 1 0 3.355697 0.000000 -0.550107 9 1 0 3.354323 0.000000 1.936619 10 1 0 1.201442 0.000000 3.181173 11 1 0 -0.963385 0.000000 1.925550 12 7 0 -1.279660 0.000000 -0.738812 13 8 0 -1.254805 0.000000 -1.909796 14 8 0 -2.281335 0.000000 -0.131795 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402571 0.000000 3 C 2.420700 1.399901 0.000000 4 C 2.795384 2.429180 1.402503 0.000000 5 C 2.420700 2.807255 2.429028 1.402503 0.000000 6 C 1.402571 2.437583 2.807255 2.429180 1.399901 7 H 2.153712 3.413609 3.890982 3.417528 2.167598 8 H 3.408101 3.894551 3.412876 2.159788 1.087306 9 H 3.883070 3.413954 2.162381 1.087686 2.162381 10 H 3.408101 2.159901 1.087306 2.159788 3.412876 11 H 2.153712 1.083832 2.167598 3.417528 3.890982 12 N 1.467793 2.481766 3.763144 4.263177 3.763144 13 O 2.276359 3.531528 4.695103 4.935087 4.130019 14 O 2.276359 2.732616 4.130019 4.935087 4.695103 6 7 8 9 10 6 C 0.000000 7 H 1.083832 0.000000 8 H 2.159901 2.502612 0.000000 9 H 3.413954 4.317722 2.486727 0.000000 10 H 3.894551 4.978288 4.308511 2.486727 0.000000 11 H 3.413609 4.298535 4.978288 4.317722 2.502612 12 N 2.481766 2.683068 4.639197 5.350862 4.639197 13 O 2.732616 2.443289 4.806817 6.003247 5.652531 14 O 3.531528 3.846401 5.652531 6.003247 4.806817 11 12 13 14 11 H 0.000000 12 N 2.683068 0.000000 13 O 3.846401 1.171248 0.000000 14 O 2.443289 1.171248 2.053058 0.000000 Stoichiometry C6H5NO2 Framework group C2V[C2(HCCN),SGV(C4H4O2)] Deg. of freedom 13 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.263871 2 6 0 0.000000 1.218792 -0.430212 3 6 0 0.000000 1.214514 -1.830106 4 6 0 0.000000 0.000000 -2.531513 5 6 0 0.000000 -1.214514 -1.830106 6 6 0 0.000000 -1.218792 -0.430212 7 1 0 0.000000 -2.149268 0.125582 8 1 0 0.000000 -2.154255 -2.377025 9 1 0 0.000000 0.000000 -3.619198 10 1 0 0.000000 2.154255 -2.377025 11 1 0 0.000000 2.149268 0.125582 12 7 0 0.000000 0.000000 1.731664 13 8 0 0.000000 -1.026529 2.295632 14 8 0 0.000000 1.026529 2.295632 --------------------------------------------------------------------- Rotational constants (GHZ): 4.0945631 1.2722453 0.9706493 Standard basis: 6-31G(d) (6D, 7F) There are 63 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 21 symmetry adapted basis functions of B1 symmetry. There are 46 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 145 basis functions, 272 primitive gaussians, 145 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 414.5354323018 Hartrees. NAtoms= 14 NActive= 14 NUniq= 9 SFac= 2.42D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 145 RedAO= T NBF= 63 15 21 46 NBsUse= 145 1.00D-06 NBFU= 63 15 21 46 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (B2) (A1) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (B1) (A1) (B2) (B2) (A1) (B1) (B2) (A1) (A2) (B1) (A2) (B2) Virtual (B1) (A2) (B1) (A1) (A1) (B2) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (B2) (A1) (B1) (A1) (B2) (A1) (A1) (B1) (A2) (A1) (B2) (B2) (A2) (B1) (A1) (B1) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A2) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (A2) (A1) (B1) (B2) (A2) (A1) (B1) (B2) (A2) (B1) (A2) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (A1) (B1) (A1) (B2) (B2) (A1) (B2) (A1) (A2) (B1) (A1) (B2) (B1) (A2) (B1) (B2) (A1) (B1) (A2) (A1) (B2) (A1) (A2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) 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= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -436.737773045 A.U. after 14 cycles Convg = 0.3987D-08 -V/T = 2.0083 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.021899415 0.000000000 0.012643633 2 6 0.000445425 0.000000000 -0.002552003 3 6 0.000643705 0.000000000 -0.005538092 4 6 -0.004731399 0.000000000 -0.002731674 5 6 -0.004474276 0.000000000 0.003326511 6 6 -0.001987387 0.000000000 0.001661751 7 1 -0.000734051 0.000000000 -0.000000331 8 1 -0.001561547 0.000000000 -0.000482748 9 1 -0.000895590 0.000000000 -0.000517069 10 1 -0.001198845 0.000000000 -0.001110966 11 1 -0.000367312 0.000000000 -0.000635541 12 7 0.058128409 0.000000000 0.033560453 13 8 0.020354155 0.000000000 -0.110502279 14 8 -0.085520703 0.000000000 0.072878355 ------------------------------------------------------------------- Cartesian Forces: Max 0.110502279 RMS 0.026951315 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.110909321 RMS 0.020359194 Search for a local minimum. Step number 3 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -3.01D-02 DEPred=-7.54D-02 R= 3.99D-01 Trust test= 3.99D-01 RLast= 5.54D-01 DXMaxT set to 5.05D-01 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.01292 0.01764 0.01764 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.15998 0.16000 0.16000 0.16000 Eigenvalues --- 0.16014 0.22000 0.22000 0.23818 0.24457 Eigenvalues --- 0.25000 0.25000 0.32635 0.34570 0.34812 Eigenvalues --- 0.34813 0.34813 0.34813 0.34885 0.38395 Eigenvalues --- 0.38648 0.41767 0.41790 0.41790 0.47039 Eigenvalues --- 0.62579 RFO step: Lambda=-4.86287033D-03 EMin= 2.30000000D-03 Quartic linear search produced a step of -0.29543. Iteration 1 RMS(Cart)= 0.03005034 RMS(Int)= 0.00073020 Iteration 2 RMS(Cart)= 0.00085157 RMS(Int)= 0.00000957 Iteration 3 RMS(Cart)= 0.00000113 RMS(Int)= 0.00000951 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000951 ClnCor: largest displacement from symmetrization is 7.51D-10 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65047 -0.00861 0.00357 -0.02341 -0.01983 2.63064 R2 2.65047 -0.00861 0.00357 -0.02341 -0.01983 2.63064 R3 2.77373 0.00813 0.00333 -0.00426 -0.00093 2.77280 R4 2.64543 -0.00705 0.00371 -0.02150 -0.01780 2.62763 R5 2.04815 0.00001 0.00179 -0.00389 -0.00209 2.04605 R6 2.65035 -0.00445 0.00527 -0.01823 -0.01298 2.63737 R7 2.05471 -0.00112 0.00010 -0.00315 -0.00305 2.05166 R8 2.65035 -0.00445 0.00527 -0.01823 -0.01298 2.63737 R9 2.05543 -0.00103 0.00018 -0.00297 -0.00278 2.05264 R10 2.64543 -0.00705 0.00371 -0.02150 -0.01780 2.62763 R11 2.05471 -0.00112 0.00010 -0.00315 -0.00305 2.05166 R12 2.04815 0.00001 0.00179 -0.00389 -0.00209 2.04605 R13 2.21334 0.11091 0.11522 -0.00298 0.11224 2.32557 R14 2.21334 0.11091 0.11522 -0.00298 0.11224 2.32557 A1 2.10623 0.00621 0.00334 0.01606 0.01943 2.12567 A2 2.08848 -0.00311 -0.00167 -0.00803 -0.00972 2.07876 A3 2.08848 -0.00311 -0.00167 -0.00803 -0.00972 2.07876 A4 2.08542 -0.00308 -0.00160 -0.00991 -0.01150 2.07392 A5 2.08546 0.00079 0.00292 -0.00681 -0.00390 2.08157 A6 2.11230 0.00229 -0.00131 0.01672 0.01540 2.12770 A7 2.09758 -0.00044 -0.00073 0.00108 0.00033 2.09790 A8 2.09481 -0.00101 -0.00123 -0.00272 -0.00394 2.09087 A9 2.09080 0.00145 0.00196 0.00164 0.00361 2.09441 A10 2.09414 0.00083 0.00134 0.00161 0.00291 2.09705 A11 2.09452 -0.00041 -0.00067 -0.00080 -0.00146 2.09307 A12 2.09452 -0.00041 -0.00067 -0.00080 -0.00146 2.09307 A13 2.09758 -0.00044 -0.00073 0.00108 0.00033 2.09790 A14 2.09080 0.00145 0.00196 0.00164 0.00361 2.09441 A15 2.09481 -0.00101 -0.00123 -0.00272 -0.00394 2.09087 A16 2.08542 -0.00308 -0.00160 -0.00991 -0.01150 2.07392 A17 2.08546 0.00079 0.00292 -0.00681 -0.00390 2.08157 A18 2.11230 0.00229 -0.00131 0.01672 0.01540 2.12770 A19 2.07317 -0.01328 0.00339 -0.04610 -0.04271 2.03046 A20 2.07317 -0.01328 0.00339 -0.04610 -0.04271 2.03046 A21 2.13684 0.02657 -0.00678 0.09220 0.08543 2.22227 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.110909 0.000450 NO RMS Force 0.020359 0.000300 NO Maximum Displacement 0.158014 0.001800 NO RMS Displacement 0.030464 0.001200 NO Predicted change in Energy=-1.893145D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.005744 0.000000 0.003316 2 6 0 -0.016020 0.000000 1.395223 3 6 0 1.191523 0.000000 2.084630 4 6 0 2.399249 0.000000 1.385207 5 6 0 2.401104 0.000000 -0.010426 6 6 0 1.200289 0.000000 -0.711486 7 1 0 1.169476 0.000000 -1.793773 8 1 0 3.342054 0.000000 -0.552036 9 1 0 3.339936 0.000000 1.928313 10 1 0 1.192949 0.000000 3.170322 11 1 0 -0.968715 0.000000 1.909682 12 7 0 -1.264977 0.000000 -0.730335 13 8 0 -1.186349 0.000000 -1.958461 14 8 0 -2.289251 0.000000 -0.048178 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392077 0.000000 3 C 2.395400 1.390483 0.000000 4 C 2.763782 2.415290 1.395634 0.000000 5 C 2.395400 2.796130 2.419162 1.395634 0.000000 6 C 1.392077 2.432618 2.796130 2.415290 1.390483 7 H 2.140982 3.402220 3.878466 3.408556 2.167310 8 H 3.382216 3.881815 3.402469 2.154482 1.085693 9 H 3.849994 3.398033 2.154093 1.086212 2.154093 10 H 3.382216 2.147692 1.085693 2.154482 3.402469 11 H 2.140982 1.082726 2.167310 3.408556 3.878466 12 N 1.467302 2.465337 3.736097 4.231084 3.736097 13 O 2.295572 3.552023 4.690507 4.902716 4.082237 14 O 2.295572 2.692765 4.082237 4.902716 4.690507 6 7 8 9 10 6 C 0.000000 7 H 1.082726 0.000000 8 H 2.147692 2.502399 0.000000 9 H 3.398033 4.308691 2.480351 0.000000 10 H 3.881815 4.964150 4.298209 2.480351 0.000000 11 H 3.402220 4.276382 4.964150 4.308691 2.502399 12 N 2.465337 2.656588 4.610479 5.317296 4.610479 13 O 2.692765 2.361574 4.741778 5.966093 5.653801 14 O 3.552023 3.874261 5.653801 5.966093 4.741778 11 12 13 14 11 H 0.000000 12 N 2.656588 0.000000 13 O 3.874261 1.230640 0.000000 14 O 2.361574 1.230640 2.205805 0.000000 Stoichiometry C6H5NO2 Framework group C2V[C2(HCCN),SGV(C4H4O2)] Deg. of freedom 13 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.255113 2 6 0 0.000000 1.216309 -0.421992 3 6 0 0.000000 1.209581 -1.812459 4 6 0 0.000000 0.000000 -2.508669 5 6 0 0.000000 -1.209581 -1.812459 6 6 0 0.000000 -1.216309 -0.421992 7 1 0 0.000000 -2.138191 0.145836 8 1 0 0.000000 -2.149105 -2.356540 9 1 0 0.000000 0.000000 -3.594881 10 1 0 0.000000 2.149105 -2.356540 11 1 0 0.000000 2.138191 0.145836 12 7 0 0.000000 0.000000 1.722415 13 8 0 0.000000 -1.102902 2.268384 14 8 0 0.000000 1.102902 2.268384 --------------------------------------------------------------------- Rotational constants (GHZ): 3.9465180 1.2981281 0.9768220 Standard basis: 6-31G(d) (6D, 7F) There are 63 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 21 symmetry adapted basis functions of B1 symmetry. There are 46 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 145 basis functions, 272 primitive gaussians, 145 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 412.6983750048 Hartrees. NAtoms= 14 NActive= 14 NUniq= 9 SFac= 2.42D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 145 RedAO= T NBF= 63 15 21 46 NBsUse= 145 1.00D-06 NBFU= 63 15 21 46 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (B2) (A1) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B1) (A1) (B2) (B2) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (B2) (B1) (A2) Virtual (B1) (A2) (B1) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (A1) (B2) (A1) (B1) (A1) (A2) (A1) (B2) (B2) (A2) (B1) (A1) (B1) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A2) (A1) (B1) (A1) (B2) (B2) (A1) (A1) (B2) (A2) (B1) (A1) (B2) (B1) (A2) (B2) (A1) (A1) (B1) (A2) (A2) (B1) (A1) (B2) (A1) (B2) (A2) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (A1) (A2) (B2) (A1) (B1) (B2) (A2) (B1) (B1) (A1) (B2) (B1) (B2) (A2) (A1) (A1) (B2) (A1) (A2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (A1) 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= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -436.749882799 A.U. after 13 cycles Convg = 0.4065D-08 -V/T = 2.0091 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004348657 0.000000000 0.002510698 2 6 -0.003033198 0.000000000 0.001346008 3 6 0.001108508 0.000000000 0.002028099 4 6 0.001007109 0.000000000 0.000581455 5 6 0.002310639 0.000000000 -0.000054054 6 6 -0.000350922 0.000000000 -0.003299830 7 1 0.000452606 0.000000000 -0.000127142 8 1 -0.000057990 0.000000000 -0.000494450 9 1 0.000103501 0.000000000 0.000059756 10 1 -0.000457201 0.000000000 0.000197004 11 1 0.000116194 0.000000000 0.000455539 12 7 0.011114414 0.000000000 0.006416910 13 8 -0.011404932 0.000000000 0.000513935 14 8 -0.005257385 0.000000000 -0.010133929 ------------------------------------------------------------------- Cartesian Forces: Max 0.011404932 RMS 0.003400304 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.017594968 RMS 0.002940791 Search for a local minimum. Step number 4 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 4 DE= -1.21D-02 DEPred=-1.89D-02 R= 6.40D-01 SS= 1.41D+00 RLast= 1.98D-01 DXNew= 8.4853D-01 5.9502D-01 Trust test= 6.40D-01 RLast= 1.98D-01 DXMaxT set to 5.95D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.01292 0.01764 0.01764 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.15942 0.16000 0.16000 0.16000 Eigenvalues --- 0.16011 0.21994 0.22000 0.23655 0.25000 Eigenvalues --- 0.25000 0.25713 0.33450 0.34570 0.34809 Eigenvalues --- 0.34813 0.34813 0.34813 0.34952 0.38395 Eigenvalues --- 0.38655 0.41747 0.41789 0.41790 0.47939 Eigenvalues --- 0.93798 RFO step: Lambda=-1.64052277D-03 EMin= 2.30000000D-03 Quartic linear search produced a step of -0.10642. Iteration 1 RMS(Cart)= 0.01504735 RMS(Int)= 0.00022337 Iteration 2 RMS(Cart)= 0.00022318 RMS(Int)= 0.00000090 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000090 ClnCor: largest displacement from symmetrization is 1.44D-09 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63064 0.00271 0.00211 0.00358 0.00569 2.63633 R2 2.63064 0.00271 0.00211 0.00358 0.00569 2.63633 R3 2.77280 0.00641 0.00010 0.01091 0.01101 2.78381 R4 2.62763 0.00232 0.00189 0.00252 0.00442 2.63205 R5 2.04605 0.00011 0.00022 0.00032 0.00054 2.04660 R6 2.63737 0.00197 0.00138 0.00302 0.00440 2.64177 R7 2.05166 0.00020 0.00032 0.00008 0.00040 2.05206 R8 2.63737 0.00197 0.00138 0.00302 0.00440 2.64177 R9 2.05264 0.00012 0.00030 0.00000 0.00030 2.05294 R10 2.62763 0.00232 0.00189 0.00252 0.00442 2.63205 R11 2.05166 0.00020 0.00032 0.00008 0.00040 2.05206 R12 2.04605 0.00011 0.00022 0.00032 0.00054 2.04660 R13 2.32557 -0.00124 -0.01194 0.01707 0.00513 2.33070 R14 2.32557 -0.00124 -0.01194 0.01707 0.00513 2.33070 A1 2.12567 0.00046 -0.00207 0.00480 0.00272 2.12839 A2 2.07876 -0.00023 0.00103 -0.00240 -0.00136 2.07740 A3 2.07876 -0.00023 0.00103 -0.00240 -0.00136 2.07740 A4 2.07392 -0.00048 0.00122 -0.00323 -0.00201 2.07191 A5 2.08157 0.00071 0.00041 0.00465 0.00506 2.08663 A6 2.12770 -0.00023 -0.00164 -0.00141 -0.00305 2.12465 A7 2.09790 0.00004 -0.00003 -0.00020 -0.00023 2.09767 A8 2.09087 -0.00049 0.00042 -0.00315 -0.00273 2.08814 A9 2.09441 0.00045 -0.00038 0.00335 0.00296 2.09737 A10 2.09705 0.00042 -0.00031 0.00207 0.00177 2.09882 A11 2.09307 -0.00021 0.00015 -0.00104 -0.00088 2.09218 A12 2.09307 -0.00021 0.00015 -0.00104 -0.00088 2.09218 A13 2.09790 0.00004 -0.00003 -0.00020 -0.00023 2.09767 A14 2.09441 0.00045 -0.00038 0.00335 0.00296 2.09737 A15 2.09087 -0.00049 0.00042 -0.00315 -0.00273 2.08814 A16 2.07392 -0.00048 0.00122 -0.00323 -0.00201 2.07191 A17 2.08157 0.00071 0.00041 0.00465 0.00506 2.08663 A18 2.12770 -0.00023 -0.00164 -0.00141 -0.00305 2.12465 A19 2.03046 0.00880 0.00455 0.02822 0.03276 2.06322 A20 2.03046 0.00880 0.00455 0.02822 0.03276 2.06322 A21 2.22227 -0.01759 -0.00909 -0.05644 -0.06553 2.15674 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.017595 0.000450 NO RMS Force 0.002941 0.000300 NO Maximum Displacement 0.076536 0.001800 NO RMS Displacement 0.015058 0.001200 NO Predicted change in Energy=-8.781669D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.010478 0.000000 0.006049 2 6 0 -0.013234 0.000000 1.400934 3 6 0 1.196788 0.000000 2.090712 4 6 0 2.405910 0.000000 1.389053 5 6 0 2.409004 0.000000 -0.008907 6 6 0 1.206627 0.000000 -0.711927 7 1 0 1.179813 0.000000 -1.794607 8 1 0 3.349009 0.000000 -0.552578 9 1 0 3.346734 0.000000 1.932237 10 1 0 1.195958 0.000000 3.176616 11 1 0 -0.964269 0.000000 1.919052 12 7 0 -1.265290 0.000000 -0.730515 13 8 0 -1.226850 0.000000 -1.963271 14 8 0 -2.313667 0.000000 -0.080848 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395086 0.000000 3 C 2.398573 1.392820 0.000000 4 C 2.766008 2.419173 1.397963 0.000000 5 C 2.398573 2.802657 2.424431 1.397963 0.000000 6 C 1.395086 2.439722 2.802657 2.419173 1.392820 7 H 2.147024 3.410988 3.885356 3.411599 2.167864 8 H 3.384946 3.888558 3.408671 2.158557 1.085904 9 H 3.852376 3.401715 2.155778 1.086369 2.155778 10 H 3.384946 2.148300 1.085904 2.158557 3.408671 11 H 2.147024 1.083012 2.167864 3.411599 3.885356 12 N 1.473129 2.471987 3.744483 4.239137 3.744483 13 O 2.325769 3.576414 4.723219 4.943179 4.127829 14 O 2.325769 2.736361 4.127829 4.943179 4.723219 6 7 8 9 10 6 C 0.000000 7 H 1.083012 0.000000 8 H 2.148300 2.499609 0.000000 9 H 3.401715 4.311022 2.484817 0.000000 10 H 3.888558 4.971249 4.306103 2.484817 0.000000 11 H 3.410988 4.288164 4.971249 4.311022 2.499609 12 N 2.471987 2.666612 4.617728 5.325506 4.617728 13 O 2.736361 2.412566 4.788375 6.007716 5.682291 14 O 3.576414 3.891193 5.682291 6.007716 4.788375 11 12 13 14 11 H 0.000000 12 N 2.666612 0.000000 13 O 3.891193 1.233355 0.000000 14 O 2.412566 1.233355 2.173635 0.000000 Stoichiometry C6H5NO2 Framework group C2V[C2(HCCN),SGV(C4H4O2)] Deg. of freedom 13 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.244453 2 6 0 0.000000 1.219861 -0.432455 3 6 0 0.000000 1.212216 -1.825254 4 6 0 0.000000 0.000000 -2.521555 5 6 0 0.000000 -1.212216 -1.825254 6 6 0 0.000000 -1.219861 -0.432455 7 1 0 0.000000 -2.144082 0.132107 8 1 0 0.000000 -2.153051 -2.367486 9 1 0 0.000000 0.000000 -3.607924 10 1 0 0.000000 2.153051 -2.367486 11 1 0 0.000000 2.144082 0.132107 12 7 0 0.000000 0.000000 1.717582 13 8 0 0.000000 -1.086817 2.300670 14 8 0 0.000000 1.086817 2.300670 --------------------------------------------------------------------- Rotational constants (GHZ): 3.9676133 1.2761171 0.9655605 Standard basis: 6-31G(d) (6D, 7F) There are 63 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 21 symmetry adapted basis functions of B1 symmetry. There are 46 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 145 basis functions, 272 primitive gaussians, 145 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 411.2418896530 Hartrees. NAtoms= 14 NActive= 14 NUniq= 9 SFac= 2.42D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 145 RedAO= T NBF= 63 15 21 46 NBsUse= 145 1.00D-06 NBFU= 63 15 21 46 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (B2) (A1) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (A2) (A1) (B2) (B1) (A2) Virtual (B1) (A2) (B1) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (A1) (A1) (B2) (B2) (A1) (B2) (B2) (A1) (B1) (A1) (B2) (B1) (A1) (A1) (A2) (A1) (B2) (B2) (A2) (B1) (A1) (B1) (B2) (B1) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A2) (A1) (B1) (A1) (B2) (B2) (A1) (A1) (B2) (A2) (B1) (A1) (B2) (A2) (B1) (A1) (B2) (A2) (B1) (A2) (A1) (B2) (B1) (A1) (B2) (A1) (A2) (B2) (A1) (A1) (B1) (A1) (B2) (B2) (A1) (A1) (B2) (A2) (B2) (B1) (A1) (B1) (A2) (B1) (A1) (B2) (B1) (A2) (B2) (A1) (A1) (B2) (A2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) 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= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -436.750456535 A.U. after 12 cycles Convg = 0.3872D-08 -V/T = 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000961526 0.000000000 0.000555137 2 6 -0.001584478 0.000000000 -0.000628395 3 6 0.000775939 0.000000000 -0.000355734 4 6 -0.000350043 0.000000000 -0.000202098 5 6 0.000079895 0.000000000 0.000849850 6 6 -0.001336445 0.000000000 -0.001058001 7 1 -0.000354043 0.000000000 -0.000112070 8 1 -0.000105401 0.000000000 -0.000084215 9 1 -0.000018352 0.000000000 -0.000010596 10 1 -0.000125633 0.000000000 -0.000049172 11 1 -0.000274077 0.000000000 -0.000250575 12 7 -0.006805374 0.000000000 -0.003929085 13 8 0.004276594 0.000000000 0.003142625 14 8 0.004859890 0.000000000 0.002132326 ------------------------------------------------------------------- Cartesian Forces: Max 0.006805374 RMS 0.001739310 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.006793939 RMS 0.001300141 Search for a local minimum. Step number 5 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 4 5 DE= -5.74D-04 DEPred=-8.78D-04 R= 6.53D-01 SS= 1.41D+00 RLast= 8.30D-02 DXNew= 1.0007D+00 2.4892D-01 Trust test= 6.53D-01 RLast= 8.30D-02 DXMaxT set to 5.95D-01 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.01292 0.01764 0.01764 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.15913 0.15988 0.16000 0.16000 Eigenvalues --- 0.16000 0.21989 0.22000 0.22814 0.25000 Eigenvalues --- 0.25000 0.29236 0.34570 0.34798 0.34812 Eigenvalues --- 0.34813 0.34813 0.34874 0.36994 0.38395 Eigenvalues --- 0.39718 0.41789 0.41790 0.42296 0.49954 Eigenvalues --- 0.97142 RFO step: Lambda=-3.99949484D-05 EMin= 2.30000000D-03 Quartic linear search produced a step of -0.27984. Iteration 1 RMS(Cart)= 0.00521137 RMS(Int)= 0.00001787 Iteration 2 RMS(Cart)= 0.00001850 RMS(Int)= 0.00000058 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000058 ClnCor: largest displacement from symmetrization is 2.64D-09 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63633 -0.00135 -0.00159 -0.00049 -0.00208 2.63425 R2 2.63633 -0.00135 -0.00159 -0.00049 -0.00208 2.63425 R3 2.78381 -0.00269 -0.00308 0.00096 -0.00212 2.78169 R4 2.63205 0.00015 -0.00124 0.00187 0.00063 2.63268 R5 2.04660 0.00012 -0.00015 0.00037 0.00022 2.04681 R6 2.64177 -0.00012 -0.00123 0.00117 -0.00006 2.64171 R7 2.05206 -0.00005 -0.00011 0.00006 -0.00005 2.05201 R8 2.64177 -0.00012 -0.00123 0.00117 -0.00006 2.64171 R9 2.05294 -0.00002 -0.00008 0.00005 -0.00004 2.05290 R10 2.63205 0.00015 -0.00124 0.00187 0.00063 2.63268 R11 2.05206 -0.00005 -0.00011 0.00006 -0.00005 2.05201 R12 2.04660 0.00012 -0.00015 0.00037 0.00022 2.04681 R13 2.33070 -0.00301 -0.00144 -0.00256 -0.00399 2.32671 R14 2.33070 -0.00301 -0.00144 -0.00256 -0.00399 2.32671 A1 2.12839 0.00183 -0.00076 0.00583 0.00507 2.13346 A2 2.07740 -0.00091 0.00038 -0.00292 -0.00254 2.07486 A3 2.07740 -0.00091 0.00038 -0.00292 -0.00254 2.07486 A4 2.07191 -0.00091 0.00056 -0.00347 -0.00291 2.06900 A5 2.08663 0.00010 -0.00142 0.00103 -0.00039 2.08624 A6 2.12465 0.00081 0.00085 0.00244 0.00330 2.12794 A7 2.09767 -0.00008 0.00007 -0.00006 0.00000 2.09768 A8 2.08814 -0.00009 0.00076 -0.00145 -0.00068 2.08746 A9 2.09737 0.00017 -0.00083 0.00151 0.00068 2.09805 A10 2.09882 0.00015 -0.00049 0.00123 0.00074 2.09956 A11 2.09218 -0.00007 0.00025 -0.00062 -0.00037 2.09181 A12 2.09218 -0.00007 0.00025 -0.00062 -0.00037 2.09181 A13 2.09767 -0.00008 0.00007 -0.00006 0.00000 2.09768 A14 2.09737 0.00017 -0.00083 0.00151 0.00068 2.09805 A15 2.08814 -0.00009 0.00076 -0.00145 -0.00068 2.08746 A16 2.07191 -0.00091 0.00056 -0.00347 -0.00291 2.06900 A17 2.08663 0.00010 -0.00142 0.00103 -0.00039 2.08624 A18 2.12465 0.00081 0.00085 0.00244 0.00330 2.12794 A19 2.06322 -0.00340 -0.00917 0.00010 -0.00907 2.05416 A20 2.06322 -0.00340 -0.00917 0.00010 -0.00907 2.05416 A21 2.15674 0.00679 0.01834 -0.00021 0.01813 2.17487 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.006794 0.000450 NO RMS Force 0.001300 0.000300 NO Maximum Displacement 0.024695 0.001800 NO RMS Displacement 0.005210 0.001200 NO Predicted change in Energy=-1.232534D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.011484 0.000000 0.006630 2 6 0 -0.015742 0.000000 1.400349 3 6 0 1.194826 0.000000 2.089843 4 6 0 2.403663 0.000000 1.387755 5 6 0 2.407270 0.000000 -0.010171 6 6 0 1.204867 0.000000 -0.713808 7 1 0 1.174884 0.000000 -1.796520 8 1 0 3.347084 0.000000 -0.554120 9 1 0 3.344469 0.000000 1.930930 10 1 0 1.193660 0.000000 3.175720 11 1 0 -0.968390 0.000000 1.915740 12 7 0 -1.263310 0.000000 -0.729372 13 8 0 -1.213782 0.000000 -1.959619 14 8 0 -2.303970 0.000000 -0.071356 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393984 0.000000 3 C 2.395845 1.393154 0.000000 4 C 2.762249 2.419438 1.397931 0.000000 5 C 2.395845 2.803669 2.424888 1.397931 0.000000 6 C 1.393984 2.441218 2.803669 2.419438 1.393154 7 H 2.145892 3.411387 3.886414 3.413137 2.170211 8 H 3.382405 3.889543 3.409216 2.158917 1.085877 9 H 3.848600 3.401844 2.155509 1.086350 2.155509 10 H 3.382405 2.148161 1.085877 2.158917 3.409216 11 H 2.145892 1.083127 2.170211 3.413137 3.886414 12 N 1.472006 2.468225 3.740375 4.234255 3.740375 13 O 2.316768 3.567167 4.711638 4.928571 4.112464 14 O 2.316768 2.720644 4.112464 4.928571 4.711638 6 7 8 9 10 6 C 0.000000 7 H 1.083127 0.000000 8 H 2.148161 2.502400 0.000000 9 H 3.401844 4.312886 2.485052 0.000000 10 H 3.889543 4.972275 4.306848 2.485052 0.000000 11 H 3.411387 4.286548 4.972275 4.312886 2.502400 12 N 2.468225 2.661502 4.613723 5.320605 4.613723 13 O 2.720644 2.394228 4.772517 5.992831 5.671638 14 O 3.567167 3.883120 5.671638 5.992831 4.772517 11 12 13 14 11 H 0.000000 12 N 2.661502 0.000000 13 O 3.883120 1.231243 0.000000 14 O 2.394228 1.231243 2.180377 0.000000 Stoichiometry C6H5NO2 Framework group C2V[C2(HCCN),SGV(C4H4O2)] Deg. of freedom 13 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.245549 2 6 0 0.000000 1.220609 -0.427731 3 6 0 0.000000 1.212444 -1.820861 4 6 0 0.000000 0.000000 -2.516700 5 6 0 0.000000 -1.212444 -1.820861 6 6 0 0.000000 -1.220609 -0.427731 7 1 0 0.000000 -2.143274 0.139591 8 1 0 0.000000 -2.153424 -2.362789 9 1 0 0.000000 0.000000 -3.603050 10 1 0 0.000000 2.153424 -2.362789 11 1 0 0.000000 2.143274 0.139591 12 7 0 0.000000 0.000000 1.717555 13 8 0 0.000000 -1.090189 2.289786 14 8 0 0.000000 1.090189 2.289786 --------------------------------------------------------------------- Rotational constants (GHZ): 3.9586587 1.2840315 0.9695485 Standard basis: 6-31G(d) (6D, 7F) There are 63 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 21 symmetry adapted basis functions of B1 symmetry. There are 46 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 145 basis functions, 272 primitive gaussians, 145 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 411.7444236717 Hartrees. NAtoms= 14 NActive= 14 NUniq= 9 SFac= 2.42D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 145 RedAO= T NBF= 63 15 21 46 NBsUse= 145 1.00D-06 NBFU= 63 15 21 46 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (B2) (A1) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B1) (A1) (B2) (B2) (A1) (B2) (B1) (A1) (B2) (A2) (A1) (B2) (B1) (A2) Virtual (B1) (A2) (B1) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (B1) (A1) (B2) (A1) (B1) (A1) (A2) (A1) (B2) (B2) (A2) (B1) (A1) (B1) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A2) (A1) (B1) (A1) (B2) (B2) (A1) (A1) (B2) (A2) (B1) (A1) (B2) (A2) (B1) (A1) (B2) (A2) (B1) (A1) (A2) (B2) (B1) (A1) (B2) (A1) (A2) (B2) (A1) (A1) (B1) (A1) (B2) (B2) (A1) (A1) (A2) (B2) (B2) (B1) (A1) (B1) (A2) (B1) (A1) (B2) (B1) (A2) (B2) (A1) (A1) (A2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) 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= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -436.750583176 A.U. after 11 cycles Convg = 0.8269D-08 -V/T = 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000604762 0.000000000 0.000349159 2 6 -0.000340302 0.000000000 -0.000000847 3 6 0.000323012 0.000000000 -0.000159430 4 6 -0.000237916 0.000000000 -0.000137361 5 6 0.000023435 0.000000000 0.000359452 6 6 -0.000170885 0.000000000 -0.000294286 7 1 -0.000071798 0.000000000 0.000119899 8 1 0.000008420 0.000000000 0.000020129 9 1 0.000001514 0.000000000 0.000000874 10 1 0.000021642 0.000000000 -0.000002773 11 1 0.000067937 0.000000000 -0.000122128 12 7 -0.000760413 0.000000000 -0.000439025 13 8 -0.000069018 0.000000000 0.000732218 14 8 0.000599610 0.000000000 -0.000425881 ------------------------------------------------------------------- Cartesian Forces: Max 0.000760413 RMS 0.000264892 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000734401 RMS 0.000154977 Search for a local minimum. Step number 6 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 4 5 6 DE= -1.27D-04 DEPred=-1.23D-04 R= 1.03D+00 SS= 1.41D+00 RLast= 2.49D-02 DXNew= 1.0007D+00 7.4649D-02 Trust test= 1.03D+00 RLast= 2.49D-02 DXMaxT set to 5.95D-01 ITU= 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.01292 0.01764 0.01764 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.15734 0.15992 0.16000 0.16000 Eigenvalues --- 0.16000 0.21226 0.22000 0.22017 0.25000 Eigenvalues --- 0.25000 0.28522 0.34570 0.34768 0.34812 Eigenvalues --- 0.34813 0.34813 0.34906 0.37177 0.38396 Eigenvalues --- 0.41233 0.41789 0.41790 0.41866 0.50834 Eigenvalues --- 0.93022 RFO step: Lambda=-2.85087366D-06 EMin= 2.30000000D-03 Quartic linear search produced a step of 0.03172. Iteration 1 RMS(Cart)= 0.00039824 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000004 ClnCor: largest displacement from symmetrization is 1.51D-11 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63425 -0.00017 -0.00007 -0.00046 -0.00053 2.63372 R2 2.63425 -0.00017 -0.00007 -0.00046 -0.00053 2.63372 R3 2.78169 0.00027 -0.00007 0.00142 0.00135 2.78304 R4 2.63268 0.00008 0.00002 0.00014 0.00016 2.63284 R5 2.04681 -0.00012 0.00001 -0.00036 -0.00035 2.04646 R6 2.64171 -0.00024 0.00000 -0.00067 -0.00067 2.64104 R7 2.05201 0.00000 0.00000 -0.00002 -0.00002 2.05199 R8 2.64171 -0.00024 0.00000 -0.00067 -0.00067 2.64104 R9 2.05290 0.00000 0.00000 -0.00001 -0.00001 2.05290 R10 2.63268 0.00008 0.00002 0.00014 0.00016 2.63284 R11 2.05201 0.00000 0.00000 -0.00002 -0.00002 2.05199 R12 2.04681 -0.00012 0.00001 -0.00036 -0.00035 2.04646 R13 2.32671 -0.00073 -0.00013 -0.00080 -0.00092 2.32579 R14 2.32671 -0.00073 -0.00013 -0.00080 -0.00092 2.32579 A1 2.13346 0.00018 0.00016 0.00084 0.00100 2.13446 A2 2.07486 -0.00009 -0.00008 -0.00042 -0.00050 2.07436 A3 2.07486 -0.00009 -0.00008 -0.00042 -0.00050 2.07436 A4 2.06900 -0.00014 -0.00009 -0.00062 -0.00071 2.06829 A5 2.08624 -0.00001 -0.00001 -0.00017 -0.00019 2.08606 A6 2.12794 0.00015 0.00010 0.00080 0.00090 2.12884 A7 2.09768 0.00002 0.00000 0.00007 0.00007 2.09774 A8 2.08746 0.00001 -0.00002 0.00008 0.00006 2.08752 A9 2.09805 -0.00003 0.00002 -0.00015 -0.00013 2.09793 A10 2.09956 0.00006 0.00002 0.00027 0.00029 2.09985 A11 2.09181 -0.00003 -0.00001 -0.00013 -0.00014 2.09167 A12 2.09181 -0.00003 -0.00001 -0.00013 -0.00014 2.09167 A13 2.09768 0.00002 0.00000 0.00007 0.00007 2.09774 A14 2.09805 -0.00003 0.00002 -0.00015 -0.00013 2.09793 A15 2.08746 0.00001 -0.00002 0.00008 0.00006 2.08752 A16 2.06900 -0.00014 -0.00009 -0.00062 -0.00071 2.06829 A17 2.08624 -0.00001 -0.00001 -0.00017 -0.00019 2.08606 A18 2.12794 0.00015 0.00010 0.00080 0.00090 2.12884 A19 2.05416 0.00003 -0.00029 0.00020 -0.00008 2.05408 A20 2.05416 0.00003 -0.00029 0.00020 -0.00008 2.05408 A21 2.17487 -0.00006 0.00058 -0.00041 0.00017 2.17503 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000734 0.000450 NO RMS Force 0.000155 0.000300 YES Maximum Displacement 0.001391 0.001800 YES RMS Displacement 0.000398 0.001200 YES Predicted change in Energy=-1.546499D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.012087 0.000000 0.006978 2 6 0 -0.015831 0.000000 1.400403 3 6 0 1.194960 0.000000 2.089681 4 6 0 2.403389 0.000000 1.387597 5 6 0 2.407197 0.000000 -0.009975 6 6 0 1.204869 0.000000 -0.713912 7 1 0 1.174148 0.000000 -1.796416 8 1 0 3.347148 0.000000 -0.553665 9 1 0 3.344192 0.000000 1.930770 10 1 0 1.194086 0.000000 3.175548 11 1 0 -0.968668 0.000000 1.915050 12 7 0 -1.263328 0.000000 -0.729383 13 8 0 -1.213717 0.000000 -1.959136 14 8 0 -2.303521 0.000000 -0.071542 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393704 0.000000 3 C 2.395170 1.393241 0.000000 4 C 2.761237 2.419254 1.397577 0.000000 5 C 2.395170 2.803611 2.424474 1.397577 0.000000 6 C 1.393704 2.441400 2.803611 2.419254 1.393241 7 H 2.145371 3.411114 3.886153 3.413059 2.170664 8 H 3.381857 3.889475 3.408694 2.158514 1.085867 9 H 3.847583 3.401624 2.155098 1.086346 2.155098 10 H 3.381857 2.148265 1.085867 2.158514 3.408694 11 H 2.145371 1.082940 2.170664 3.413059 3.886153 12 N 1.472722 2.468245 3.740361 4.233959 3.740361 13 O 2.316938 3.566712 4.711120 4.927888 4.112208 14 O 2.316938 2.720321 4.112208 4.927888 4.711120 6 7 8 9 10 6 C 0.000000 7 H 1.082940 0.000000 8 H 2.148265 2.503270 0.000000 9 H 3.401624 4.312888 2.484437 0.000000 10 H 3.889475 4.972004 4.306125 2.484437 0.000000 11 H 3.411114 4.285631 4.972004 4.312888 2.503270 12 N 2.468245 2.660798 4.613823 5.320305 4.613823 13 O 2.720321 2.393403 4.772509 5.992154 5.671200 14 O 3.566712 3.881929 5.671200 5.992154 4.772509 11 12 13 14 11 H 0.000000 12 N 2.660798 0.000000 13 O 3.881929 1.230754 0.000000 14 O 2.393403 1.230754 2.179606 0.000000 Stoichiometry C6H5NO2 Framework group C2V[C2(HCCN),SGV(C4H4O2)] Deg. of freedom 13 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.244944 2 6 0 0.000000 1.220700 -0.427590 3 6 0 0.000000 1.212237 -1.820806 4 6 0 0.000000 0.000000 -2.516293 5 6 0 0.000000 -1.212237 -1.820806 6 6 0 0.000000 -1.220700 -0.427590 7 1 0 0.000000 -2.142816 0.140267 8 1 0 0.000000 -2.153062 -2.362982 9 1 0 0.000000 0.000000 -3.602640 10 1 0 0.000000 2.153062 -2.362982 11 1 0 0.000000 2.142816 0.140267 12 7 0 0.000000 0.000000 1.717666 13 8 0 0.000000 -1.089803 2.289579 14 8 0 0.000000 1.089803 2.289579 --------------------------------------------------------------------- Rotational constants (GHZ): 3.9599206 1.2842315 0.9697382 Standard basis: 6-31G(d) (6D, 7F) There are 63 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 21 symmetry adapted basis functions of B1 symmetry. There are 46 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 145 basis functions, 272 primitive gaussians, 145 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 411.7940457415 Hartrees. NAtoms= 14 NActive= 14 NUniq= 9 SFac= 2.42D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 145 RedAO= T NBF= 63 15 21 46 NBsUse= 145 1.00D-06 NBFU= 63 15 21 46 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (B2) (A1) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B1) (A1) (B2) (B2) (A1) (B2) (B1) (A1) (B2) (A2) (A1) (B2) (B1) (A2) Virtual (B1) (A2) (B1) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (B1) (A1) (B2) (A1) (B1) (A1) (A2) (A1) (B2) (B2) (A2) (B1) (A1) (B1) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A2) (A1) (B1) (A1) (B2) (B2) (A1) (A1) (B2) (A2) (B1) (A1) (B2) (A2) (B1) (A1) (B2) (A2) (B1) (A2) (A1) (B2) (B1) (A1) (B2) (A1) (A2) (B2) (A1) (A1) (B1) (A1) (B2) (B2) (A1) (A1) (A2) (B2) (B2) (B1) (A1) (B1) (A2) (B1) (A1) (B2) (B1) (A2) (B2) (A1) (A1) (B2) (A2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -436.750584894 A.U. after 8 cycles Convg = 0.7178D-08 -V/T = 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000101429 0.000000000 0.000058560 2 6 -0.000075034 0.000000000 0.000032881 3 6 -0.000002299 0.000000000 0.000051490 4 6 0.000018616 0.000000000 0.000010748 5 6 0.000043442 0.000000000 -0.000027736 6 6 -0.000009042 0.000000000 -0.000081422 7 1 -0.000009840 0.000000000 -0.000004715 8 1 0.000015784 0.000000000 0.000001863 9 1 0.000010268 0.000000000 0.000005928 10 1 0.000009505 0.000000000 0.000012738 11 1 -0.000009003 0.000000000 -0.000006164 12 7 -0.000133713 0.000000000 -0.000077199 13 8 -0.000029819 0.000000000 0.000097704 14 8 0.000069705 0.000000000 -0.000074676 ------------------------------------------------------------------- Cartesian Forces: Max 0.000133713 RMS 0.000043235 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000108342 RMS 0.000030312 Search for a local minimum. Step number 7 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 DE= -1.72D-06 DEPred=-1.55D-06 R= 1.11D+00 SS= 1.41D+00 RLast= 3.12D-03 DXNew= 1.0007D+00 9.3553D-03 Trust test= 1.11D+00 RLast= 3.12D-03 DXMaxT set to 5.95D-01 ITU= 1 1 1 1 0 1 0 Eigenvalues --- 0.00230 0.00230 0.01292 0.01764 0.01764 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.15247 0.15940 0.16000 0.16000 Eigenvalues --- 0.16000 0.18954 0.22000 0.22035 0.25000 Eigenvalues --- 0.25000 0.28615 0.34570 0.34740 0.34812 Eigenvalues --- 0.34813 0.34813 0.34993 0.36947 0.38396 Eigenvalues --- 0.41789 0.41790 0.41807 0.42724 0.53201 Eigenvalues --- 0.88241 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 RFO step: Lambda=-9.07467667D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.12464 -0.12464 Iteration 1 RMS(Cart)= 0.00011257 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 5.50D-12 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.63372 0.00005 -0.00007 0.00013 0.00007 2.63379 R2 2.63372 0.00005 -0.00007 0.00013 0.00007 2.63379 R3 2.78304 0.00011 0.00017 0.00023 0.00040 2.78344 R4 2.63284 0.00006 0.00002 0.00010 0.00012 2.63297 R5 2.04646 0.00000 -0.00004 0.00004 0.00000 2.04646 R6 2.64104 0.00006 -0.00008 0.00019 0.00011 2.64115 R7 2.05199 0.00001 0.00000 0.00004 0.00003 2.05203 R8 2.64104 0.00006 -0.00008 0.00019 0.00011 2.64115 R9 2.05290 0.00001 0.00000 0.00003 0.00003 2.05293 R10 2.63284 0.00006 0.00002 0.00010 0.00012 2.63297 R11 2.05199 0.00001 0.00000 0.00004 0.00003 2.05203 R12 2.04646 0.00000 -0.00004 0.00004 0.00000 2.04646 R13 2.32579 -0.00010 -0.00012 -0.00005 -0.00017 2.32562 R14 2.32579 -0.00010 -0.00012 -0.00005 -0.00017 2.32562 A1 2.13446 0.00004 0.00012 0.00017 0.00030 2.13476 A2 2.07436 -0.00002 -0.00006 -0.00009 -0.00015 2.07421 A3 2.07436 -0.00002 -0.00006 -0.00009 -0.00015 2.07421 A4 2.06829 -0.00002 -0.00009 -0.00008 -0.00017 2.06812 A5 2.08606 0.00000 -0.00002 0.00001 -0.00001 2.08604 A6 2.12884 0.00002 0.00011 0.00007 0.00019 2.12903 A7 2.09774 -0.00001 0.00001 -0.00006 -0.00005 2.09770 A8 2.08752 0.00001 0.00001 0.00007 0.00008 2.08760 A9 2.09793 0.00000 -0.00002 -0.00002 -0.00003 2.09789 A10 2.09985 0.00002 0.00004 0.00011 0.00014 2.09999 A11 2.09167 -0.00001 -0.00002 -0.00005 -0.00007 2.09160 A12 2.09167 -0.00001 -0.00002 -0.00005 -0.00007 2.09160 A13 2.09774 -0.00001 0.00001 -0.00006 -0.00005 2.09770 A14 2.09793 0.00000 -0.00002 -0.00002 -0.00003 2.09789 A15 2.08752 0.00001 0.00001 0.00007 0.00008 2.08760 A16 2.06829 -0.00002 -0.00009 -0.00008 -0.00017 2.06812 A17 2.08606 0.00000 -0.00002 0.00001 -0.00001 2.08604 A18 2.12884 0.00002 0.00011 0.00007 0.00019 2.12903 A19 2.05408 0.00002 -0.00001 0.00003 0.00002 2.05410 A20 2.05408 0.00002 -0.00001 0.00003 0.00002 2.05410 A21 2.17503 -0.00004 0.00002 -0.00007 -0.00005 2.17499 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000108 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.000314 0.001800 YES RMS Displacement 0.000113 0.001200 YES Predicted change in Energy=-7.842525D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3937 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3937 -DE/DX = 0.0 ! ! R3 R(1,12) 1.4727 -DE/DX = 0.0001 ! ! R4 R(2,3) 1.3932 -DE/DX = 0.0001 ! ! R5 R(2,11) 1.0829 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3976 -DE/DX = 0.0001 ! ! R7 R(3,10) 1.0859 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3976 -DE/DX = 0.0001 ! ! R9 R(4,9) 1.0863 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3932 -DE/DX = 0.0001 ! ! R11 R(5,8) 1.0859 -DE/DX = 0.0 ! ! R12 R(6,7) 1.0829 -DE/DX = 0.0 ! ! R13 R(12,13) 1.2308 -DE/DX = -0.0001 ! ! R14 R(12,14) 1.2308 -DE/DX = -0.0001 ! ! A1 A(2,1,6) 122.2956 -DE/DX = 0.0 ! ! A2 A(2,1,12) 118.8522 -DE/DX = 0.0 ! ! A3 A(6,1,12) 118.8522 -DE/DX = 0.0 ! ! A4 A(1,2,3) 118.5042 -DE/DX = 0.0 ! ! A5 A(1,2,11) 119.5222 -DE/DX = 0.0 ! ! A6 A(3,2,11) 121.9736 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.1919 -DE/DX = 0.0 ! ! A8 A(2,3,10) 119.6058 -DE/DX = 0.0 ! ! A9 A(4,3,10) 120.2023 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.3123 -DE/DX = 0.0 ! ! A11 A(3,4,9) 119.8439 -DE/DX = 0.0 ! ! A12 A(5,4,9) 119.8439 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.1919 -DE/DX = 0.0 ! ! A14 A(4,5,8) 120.2023 -DE/DX = 0.0 ! ! A15 A(6,5,8) 119.6058 -DE/DX = 0.0 ! ! A16 A(1,6,5) 118.5042 -DE/DX = 0.0 ! ! A17 A(1,6,7) 119.5222 -DE/DX = 0.0 ! ! A18 A(5,6,7) 121.9736 -DE/DX = 0.0 ! ! A19 A(1,12,13) 117.6898 -DE/DX = 0.0 ! ! A20 A(1,12,14) 117.6898 -DE/DX = 0.0 ! ! A21 A(13,12,14) 124.6203 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,11) 180.0 -DE/DX = 0.0 ! ! D3 D(12,1,2,3) 180.0 -DE/DX = 0.0 ! ! D4 D(12,1,2,11) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0 -DE/DX = 0.0 ! ! D6 D(2,1,6,7) 180.0 -DE/DX = 0.0 ! ! D7 D(12,1,6,5) 180.0 -DE/DX = 0.0 ! ! D8 D(12,1,6,7) 0.0 -DE/DX = 0.0 ! ! D9 D(2,1,12,13) 180.0 -DE/DX = 0.0 ! ! D10 D(2,1,12,14) 0.0 -DE/DX = 0.0 ! ! D11 D(6,1,12,13) 0.0 -DE/DX = 0.0 ! ! D12 D(6,1,12,14) 180.0 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D14 D(1,2,3,10) 180.0 -DE/DX = 0.0 ! ! D15 D(11,2,3,4) 180.0 -DE/DX = 0.0 ! ! D16 D(11,2,3,10) 0.0 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D18 D(2,3,4,9) 180.0 -DE/DX = 0.0 ! ! D19 D(10,3,4,5) 180.0 -DE/DX = 0.0 ! ! D20 D(10,3,4,9) 0.0 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D22 D(3,4,5,8) 180.0 -DE/DX = 0.0 ! ! D23 D(9,4,5,6) 180.0 -DE/DX = 0.0 ! ! D24 D(9,4,5,8) 0.0 -DE/DX = 0.0 ! ! D25 D(4,5,6,1) 0.0 -DE/DX = 0.0 ! ! D26 D(4,5,6,7) 180.0 -DE/DX = 0.0 ! ! D27 D(8,5,6,1) 180.0 -DE/DX = 0.0 ! ! D28 D(8,5,6,7) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.012087 0.000000 0.006978 2 6 0 -0.015831 0.000000 1.400403 3 6 0 1.194960 0.000000 2.089681 4 6 0 2.403389 0.000000 1.387597 5 6 0 2.407197 0.000000 -0.009975 6 6 0 1.204869 0.000000 -0.713912 7 1 0 1.174148 0.000000 -1.796416 8 1 0 3.347148 0.000000 -0.553665 9 1 0 3.344192 0.000000 1.930770 10 1 0 1.194086 0.000000 3.175548 11 1 0 -0.968668 0.000000 1.915050 12 7 0 -1.263328 0.000000 -0.729383 13 8 0 -1.213717 0.000000 -1.959136 14 8 0 -2.303521 0.000000 -0.071542 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393704 0.000000 3 C 2.395170 1.393241 0.000000 4 C 2.761237 2.419254 1.397577 0.000000 5 C 2.395170 2.803611 2.424474 1.397577 0.000000 6 C 1.393704 2.441400 2.803611 2.419254 1.393241 7 H 2.145371 3.411114 3.886153 3.413059 2.170664 8 H 3.381857 3.889475 3.408694 2.158514 1.085867 9 H 3.847583 3.401624 2.155098 1.086346 2.155098 10 H 3.381857 2.148265 1.085867 2.158514 3.408694 11 H 2.145371 1.082940 2.170664 3.413059 3.886153 12 N 1.472722 2.468245 3.740361 4.233959 3.740361 13 O 2.316938 3.566712 4.711120 4.927888 4.112208 14 O 2.316938 2.720321 4.112208 4.927888 4.711120 6 7 8 9 10 6 C 0.000000 7 H 1.082940 0.000000 8 H 2.148265 2.503270 0.000000 9 H 3.401624 4.312888 2.484437 0.000000 10 H 3.889475 4.972004 4.306125 2.484437 0.000000 11 H 3.411114 4.285631 4.972004 4.312888 2.503270 12 N 2.468245 2.660798 4.613823 5.320305 4.613823 13 O 2.720321 2.393403 4.772509 5.992154 5.671200 14 O 3.566712 3.881929 5.671200 5.992154 4.772509 11 12 13 14 11 H 0.000000 12 N 2.660798 0.000000 13 O 3.881929 1.230754 0.000000 14 O 2.393403 1.230754 2.179606 0.000000 Stoichiometry C6H5NO2 Framework group C2V[C2(HCCN),SGV(C4H4O2)] Deg. of freedom 13 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.244944 2 6 0 0.000000 1.220700 -0.427590 3 6 0 0.000000 1.212237 -1.820806 4 6 0 0.000000 0.000000 -2.516293 5 6 0 0.000000 -1.212237 -1.820806 6 6 0 0.000000 -1.220700 -0.427590 7 1 0 0.000000 -2.142816 0.140267 8 1 0 0.000000 -2.153062 -2.362982 9 1 0 0.000000 0.000000 -3.602640 10 1 0 0.000000 2.153062 -2.362982 11 1 0 0.000000 2.142816 0.140267 12 7 0 0.000000 0.000000 1.717666 13 8 0 0.000000 -1.089803 2.289579 14 8 0 0.000000 1.089803 2.289579 --------------------------------------------------------------------- Rotational constants (GHZ): 3.9599206 1.2842315 0.9697382 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B2) (A1) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B1) (A1) (B2) (B2) (A1) (B2) (B1) (A1) (B2) (A2) (A1) (B2) (B1) (A2) Virtual (B1) (A2) (B1) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (B1) (A1) (B2) (A1) (B1) (A1) (A2) (A1) (B2) (B2) (A2) (B1) (A1) (B1) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A2) (A1) (B1) (A1) (B2) (B2) (A1) (A1) (B2) (A2) (B1) (A1) (B2) (A2) (B1) (A1) (B2) (A2) (B1) (A2) (A1) (B2) (B1) (A1) (B2) (A1) (A2) (B2) (A1) (A1) (B1) (A1) (B2) (B2) (A1) (A1) (A2) (B2) (B2) (B1) (A1) (B1) (A2) (B1) (A1) (B2) (B1) (A2) (B2) (A1) (A1) (B2) (A2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -19.18115 -19.18114 -14.57229 -10.25533 -10.22217 Alpha occ. eigenvalues -- -10.22217 -10.22191 -10.21892 -10.21887 -1.22415 Alpha occ. eigenvalues -- -1.05127 -0.89204 -0.80851 -0.77570 -0.70345 Alpha occ. eigenvalues -- -0.63512 -0.59900 -0.56285 -0.53158 -0.51279 Alpha occ. eigenvalues -- -0.51185 -0.47139 -0.46926 -0.45103 -0.39226 Alpha occ. eigenvalues -- -0.39179 -0.37401 -0.31001 -0.30744 -0.29108 Alpha occ. eigenvalues -- -0.28339 -0.27898 Alpha virt. eigenvalues -- -0.08927 -0.02771 0.00055 0.07229 0.12743 Alpha virt. eigenvalues -- 0.13164 0.14120 0.16645 0.17701 0.18545 Alpha virt. eigenvalues -- 0.26514 0.27260 0.27557 0.27816 0.32459 Alpha virt. eigenvalues -- 0.37555 0.45889 0.48112 0.49463 0.51380 Alpha virt. eigenvalues -- 0.55463 0.56214 0.56295 0.56803 0.57187 Alpha virt. eigenvalues -- 0.58831 0.59376 0.61982 0.63501 0.63945 Alpha virt. eigenvalues -- 0.70651 0.72179 0.76609 0.76771 0.80361 Alpha virt. eigenvalues -- 0.80964 0.82187 0.82253 0.84056 0.89257 Alpha virt. eigenvalues -- 0.92037 0.92186 0.93623 0.94761 0.98600 Alpha virt. eigenvalues -- 0.99878 1.04230 1.06558 1.07822 1.09360 Alpha virt. eigenvalues -- 1.15623 1.19546 1.22072 1.27336 1.29164 Alpha virt. eigenvalues -- 1.34110 1.38780 1.40297 1.41557 1.42307 Alpha virt. eigenvalues -- 1.45408 1.46154 1.47898 1.48165 1.68943 Alpha virt. eigenvalues -- 1.71124 1.71414 1.75124 1.76576 1.80672 Alpha virt. eigenvalues -- 1.83096 1.85827 1.90818 1.91512 1.94624 Alpha virt. eigenvalues -- 1.94977 2.00922 2.04820 2.06694 2.12248 Alpha virt. eigenvalues -- 2.12711 2.13836 2.14456 2.15385 2.26154 Alpha virt. eigenvalues -- 2.26516 2.27882 2.38546 2.47039 2.50950 Alpha virt. eigenvalues -- 2.58419 2.58672 2.58999 2.64827 2.70263 Alpha virt. eigenvalues -- 2.70401 2.72077 2.77169 2.86964 2.90336 Alpha virt. eigenvalues -- 2.90850 3.06126 3.16131 3.40396 3.71966 Alpha virt. eigenvalues -- 3.89213 3.96785 4.06103 4.08892 4.11240 Alpha virt. eigenvalues -- 4.29929 4.35030 4.67093 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.872297 0.497790 -0.012989 -0.040669 -0.012989 0.497790 2 C 0.497790 5.038855 0.492627 -0.035515 -0.039393 -0.097345 3 C -0.012989 0.492627 4.893605 0.539319 -0.024706 -0.039393 4 C -0.040669 -0.035515 0.539319 4.852780 0.539319 -0.035515 5 C -0.012989 -0.039393 -0.024706 0.539319 4.893605 0.492627 6 C 0.497790 -0.097345 -0.039393 -0.035515 0.492627 5.038855 7 H -0.029193 0.005771 0.000046 0.004211 -0.038320 0.348044 8 H 0.003367 0.000710 0.004489 -0.041019 0.362401 -0.038370 9 H 0.000506 0.004602 -0.041594 0.362917 -0.041594 0.004602 10 H 0.003367 -0.038370 0.362401 -0.041019 0.004489 0.000710 11 H -0.029193 0.348044 -0.038320 0.004211 0.000046 0.005771 12 N 0.172141 -0.038722 0.003808 0.000137 0.003808 -0.038722 13 O -0.096773 0.007291 -0.000043 -0.000012 0.001114 0.000686 14 O -0.096773 0.000686 0.001114 -0.000012 -0.000043 0.007291 7 8 9 10 11 12 1 C -0.029193 0.003367 0.000506 0.003367 -0.029193 0.172141 2 C 0.005771 0.000710 0.004602 -0.038370 0.348044 -0.038722 3 C 0.000046 0.004489 -0.041594 0.362401 -0.038320 0.003808 4 C 0.004211 -0.041019 0.362917 -0.041019 0.004211 0.000137 5 C -0.038320 0.362401 -0.041594 0.004489 0.000046 0.003808 6 C 0.348044 -0.038370 0.004602 0.000710 0.005771 -0.038722 7 H 0.524058 -0.004762 -0.000133 0.000014 -0.000135 -0.011936 8 H -0.004762 0.567721 -0.005169 -0.000166 0.000014 -0.000080 9 H -0.000133 -0.005169 0.572541 -0.005169 -0.000133 0.000004 10 H 0.000014 -0.000166 -0.005169 0.567721 -0.004762 -0.000080 11 H -0.000135 0.000014 -0.000133 -0.004762 0.524058 -0.011936 12 N -0.011936 -0.000080 0.000004 -0.000080 -0.011936 5.953499 13 O 0.017787 0.000001 0.000000 0.000001 0.000177 0.293809 14 O 0.000177 0.000001 0.000000 0.000001 0.017787 0.293809 13 14 1 C -0.096773 -0.096773 2 C 0.007291 0.000686 3 C -0.000043 0.001114 4 C -0.000012 -0.000012 5 C 0.001114 -0.000043 6 C 0.000686 0.007291 7 H 0.017787 0.000177 8 H 0.000001 0.000001 9 H 0.000000 0.000000 10 H 0.000001 0.000001 11 H 0.000177 0.017787 12 N 0.293809 0.293809 13 O 8.273831 -0.104395 14 O -0.104395 8.273831 Mulliken atomic charges: 1 1 C 0.271320 2 C -0.147033 3 C -0.140364 4 C -0.109133 5 C -0.140364 6 C -0.147033 7 H 0.184373 8 H 0.150863 9 H 0.148618 10 H 0.150863 11 H 0.184373 12 N 0.380461 13 O -0.393472 14 O -0.393472 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.271320 2 C 0.037340 3 C 0.010499 4 C 0.039486 5 C 0.010499 6 C 0.037340 12 N 0.380461 13 O -0.393472 14 O -0.393472 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 1120.5118 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -4.5792 Tot= 4.5792 Quadrupole moment (field-independent basis, Debye-Ang): XX= -51.6916 YY= -47.0357 ZZ= -53.8264 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.8404 YY= 3.8156 ZZ= -2.9752 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -25.8793 XYY= 0.0000 XXY= 0.0000 XXZ= 12.5934 XZZ= 0.0000 YZZ= 0.0000 YYZ= -6.8312 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -48.2549 YYYY= -343.8738 ZZZZ= -976.4342 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -74.9715 XXZZ= -176.2683 YYZZ= -226.9437 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 4.117940457415D+02 E-N=-1.841671089334D+03 KE= 4.327823922202D+02 Symmetry A1 KE= 2.655159996216D+02 Symmetry A2 KE= 7.131932391823D+00 Symmetry B1 KE= 8.017425291378D+00 Symmetry B2 KE= 1.521170349155D+02 B after Tr= -0.062666 0.000000 -0.036180 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,1,B5,2,A4,3,D3,0 H,6,B6,1,A5,2,D4,0 H,5,B7,4,A6,3,D5,0 H,4,B8,3,A7,2,D6,0 H,3,B9,2,A8,1,D7,0 H,2,B10,1,A9,6,D8,0 N,1,B11,2,A10,3,D9,0 O,12,B12,1,A11,2,D10,0 O,12,B13,1,A12,2,D11,0 Variables: B1=1.393704 B2=1.39324124 B3=1.39757699 B4=1.39757699 B5=1.393704 B6=1.08293997 B7=1.08586713 B8=1.08634607 B9=1.08586713 B10=1.08293997 B11=1.472722 B12=1.23075408 B13=1.23075408 A1=118.50416763 A2=120.19188581 A3=120.31228954 A4=122.29560359 A5=119.52222364 A6=120.20227715 A7=119.84385523 A8=119.60583703 A9=119.52222364 A10=118.85219821 A11=117.68984742 A12=117.68984742 D1=0. D2=0. D3=0. D4=180. D5=180. D6=180. D7=180. D8=180. D9=180. D10=180. D11=0. 1\1\GINC-COMPUTE-0-0\FOpt\RB3LYP\6-31G(d)\C6H5N1O2\BESSELMAN\31-Jan-20 12\0\\#N B3LYP/6-31G(d) OPT(NewEstmFC) FREQ Geom=Connectivity\\C6H5NO2 \\0,1\C,0.0120869761,0.,0.0069784189\C,-0.0158311178,0.,1.4004027664\C ,1.194960369,0.,2.0896814597\C,2.403388686,0.,1.3875971048\C,2.4071974 145,0.,-0.0099746938\C,1.2048688123,0.,-0.7139115333\H,1.1741480959,0. ,-1.7964156765\H,3.3471484771,0.,-0.5536652462\H,3.3441919782,0.,1.930 7701388\H,1.1940860701,0.,3.1755482345\H,-0.9686675637,0.,1.9150499171 \N,-1.2633276899,0.,-0.7293825818\O,-1.2137174143,0.,-1.9591363896\O,- 2.30352059,0.,-0.071541919\\Version=EM64L-G09RevC.01\State=1-A1\HF=-43 6.7505849\RMSD=7.178e-09\RMSF=4.323e-05\Dipole=1.5602201,0.,0.9007935\ Quadrupole=-0.9497839,-0.6248053,1.5745892,0.,-2.1861712,0.\PG=C02V [C 2(H1C1C1N1),SGV(C4H4O2)]\\@ THE HURRIEDER I GO, THE BEHINDER I GET. Job cpu time: 0 days 0 hours 2 minutes 33.6 seconds. File lengths (MBytes): RWF= 19 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue Jan 31 14:04:21 2012. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: /tmp/webmo-5066/2455/Gau-25664.chk ------- C6H5NO2 ------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.0120869761,0.,0.0069784189 C,0,-0.0158311178,0.,1.4004027664 C,0,1.194960369,0.,2.0896814597 C,0,2.403388686,0.,1.3875971048 C,0,2.4071974145,0.,-0.0099746938 C,0,1.2048688123,0.,-0.7139115333 H,0,1.1741480959,0.,-1.7964156765 H,0,3.3471484771,0.,-0.5536652462 H,0,3.3441919782,0.,1.9307701388 H,0,1.1940860701,0.,3.1755482345 H,0,-0.9686675637,0.,1.9150499171 N,0,-1.2633276899,0.,-0.7293825818 O,0,-1.2137174143,0.,-1.9591363896 O,0,-2.30352059,0.,-0.071541919 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3937 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3937 calculate D2E/DX2 analytically ! ! R3 R(1,12) 1.4727 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3932 calculate D2E/DX2 analytically ! ! R5 R(2,11) 1.0829 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3976 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.0859 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3976 calculate D2E/DX2 analytically ! ! R9 R(4,9) 1.0863 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3932 calculate D2E/DX2 analytically ! ! R11 R(5,8) 1.0859 calculate D2E/DX2 analytically ! ! R12 R(6,7) 1.0829 calculate D2E/DX2 analytically ! ! R13 R(12,13) 1.2308 calculate D2E/DX2 analytically ! ! R14 R(12,14) 1.2308 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 122.2956 calculate D2E/DX2 analytically ! ! A2 A(2,1,12) 118.8522 calculate D2E/DX2 analytically ! ! A3 A(6,1,12) 118.8522 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 118.5042 calculate D2E/DX2 analytically ! ! A5 A(1,2,11) 119.5222 calculate D2E/DX2 analytically ! ! A6 A(3,2,11) 121.9736 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 120.1919 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 119.6058 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 120.2023 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.3123 calculate D2E/DX2 analytically ! ! A11 A(3,4,9) 119.8439 calculate D2E/DX2 analytically ! ! A12 A(5,4,9) 119.8439 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.1919 calculate D2E/DX2 analytically ! ! A14 A(4,5,8) 120.2023 calculate D2E/DX2 analytically ! ! A15 A(6,5,8) 119.6058 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 118.5042 calculate D2E/DX2 analytically ! ! A17 A(1,6,7) 119.5222 calculate D2E/DX2 analytically ! ! A18 A(5,6,7) 121.9736 calculate D2E/DX2 analytically ! ! A19 A(1,12,13) 117.6898 calculate D2E/DX2 analytically ! ! A20 A(1,12,14) 117.6898 calculate D2E/DX2 analytically ! ! A21 A(13,12,14) 124.6203 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,11) 180.0 calculate D2E/DX2 analytically ! ! D3 D(12,1,2,3) 180.0 calculate D2E/DX2 analytically ! ! D4 D(12,1,2,11) 0.0 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.0 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,7) 180.0 calculate D2E/DX2 analytically ! ! D7 D(12,1,6,5) 180.0 calculate D2E/DX2 analytically ! ! D8 D(12,1,6,7) 0.0 calculate D2E/DX2 analytically ! ! D9 D(2,1,12,13) 180.0 calculate D2E/DX2 analytically ! ! D10 D(2,1,12,14) 0.0 calculate D2E/DX2 analytically ! ! D11 D(6,1,12,13) 0.0 calculate D2E/DX2 analytically ! ! D12 D(6,1,12,14) 180.0 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,4) 0.0 calculate D2E/DX2 analytically ! ! D14 D(1,2,3,10) 180.0 calculate D2E/DX2 analytically ! ! D15 D(11,2,3,4) 180.0 calculate D2E/DX2 analytically ! ! D16 D(11,2,3,10) 0.0 calculate D2E/DX2 analytically ! ! D17 D(2,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D18 D(2,3,4,9) 180.0 calculate D2E/DX2 analytically ! ! D19 D(10,3,4,5) 180.0 calculate D2E/DX2 analytically ! ! D20 D(10,3,4,9) 0.0 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) 0.0 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,8) 180.0 calculate D2E/DX2 analytically ! ! D23 D(9,4,5,6) 180.0 calculate D2E/DX2 analytically ! ! D24 D(9,4,5,8) 0.0 calculate D2E/DX2 analytically ! ! D25 D(4,5,6,1) 0.0 calculate D2E/DX2 analytically ! ! D26 D(4,5,6,7) 180.0 calculate D2E/DX2 analytically ! ! D27 D(8,5,6,1) 180.0 calculate D2E/DX2 analytically ! ! D28 D(8,5,6,7) 0.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.012087 0.000000 0.006978 2 6 0 -0.015831 0.000000 1.400403 3 6 0 1.194960 0.000000 2.089681 4 6 0 2.403389 0.000000 1.387597 5 6 0 2.407197 0.000000 -0.009975 6 6 0 1.204869 0.000000 -0.713912 7 1 0 1.174148 0.000000 -1.796416 8 1 0 3.347148 0.000000 -0.553665 9 1 0 3.344192 0.000000 1.930770 10 1 0 1.194086 0.000000 3.175548 11 1 0 -0.968668 0.000000 1.915050 12 7 0 -1.263328 0.000000 -0.729383 13 8 0 -1.213717 0.000000 -1.959136 14 8 0 -2.303521 0.000000 -0.071542 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393704 0.000000 3 C 2.395170 1.393241 0.000000 4 C 2.761237 2.419254 1.397577 0.000000 5 C 2.395170 2.803611 2.424474 1.397577 0.000000 6 C 1.393704 2.441400 2.803611 2.419254 1.393241 7 H 2.145371 3.411114 3.886153 3.413059 2.170664 8 H 3.381857 3.889475 3.408694 2.158514 1.085867 9 H 3.847583 3.401624 2.155098 1.086346 2.155098 10 H 3.381857 2.148265 1.085867 2.158514 3.408694 11 H 2.145371 1.082940 2.170664 3.413059 3.886153 12 N 1.472722 2.468245 3.740361 4.233959 3.740361 13 O 2.316938 3.566712 4.711120 4.927888 4.112208 14 O 2.316938 2.720321 4.112208 4.927888 4.711120 6 7 8 9 10 6 C 0.000000 7 H 1.082940 0.000000 8 H 2.148265 2.503270 0.000000 9 H 3.401624 4.312888 2.484437 0.000000 10 H 3.889475 4.972004 4.306125 2.484437 0.000000 11 H 3.411114 4.285631 4.972004 4.312888 2.503270 12 N 2.468245 2.660798 4.613823 5.320305 4.613823 13 O 2.720321 2.393403 4.772509 5.992154 5.671200 14 O 3.566712 3.881929 5.671200 5.992154 4.772509 11 12 13 14 11 H 0.000000 12 N 2.660798 0.000000 13 O 3.881929 1.230754 0.000000 14 O 2.393403 1.230754 2.179606 0.000000 Stoichiometry C6H5NO2 Framework group C2V[C2(HCCN),SGV(C4H4O2)] Deg. of freedom 13 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.244944 2 6 0 0.000000 1.220700 -0.427590 3 6 0 0.000000 1.212237 -1.820806 4 6 0 0.000000 0.000000 -2.516293 5 6 0 0.000000 -1.212237 -1.820806 6 6 0 0.000000 -1.220700 -0.427590 7 1 0 0.000000 -2.142816 0.140267 8 1 0 0.000000 -2.153062 -2.362982 9 1 0 0.000000 0.000000 -3.602640 10 1 0 0.000000 2.153062 -2.362982 11 1 0 0.000000 2.142816 0.140267 12 7 0 0.000000 0.000000 1.717666 13 8 0 0.000000 -1.089803 2.289579 14 8 0 0.000000 1.089803 2.289579 --------------------------------------------------------------------- Rotational constants (GHZ): 3.9599206 1.2842315 0.9697382 Standard basis: 6-31G(d) (6D, 7F) There are 63 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 21 symmetry adapted basis functions of B1 symmetry. There are 46 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 145 basis functions, 272 primitive gaussians, 145 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 411.7940457415 Hartrees. NAtoms= 14 NActive= 14 NUniq= 9 SFac= 2.42D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 145 RedAO= T NBF= 63 15 21 46 NBsUse= 145 1.00D-06 NBFU= 63 15 21 46 Initial guess read from the checkpoint file: /tmp/webmo-5066/2455/Gau-25664.chk B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (B2) (A1) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B1) (A1) (B2) (B2) (A1) (B2) (B1) (A1) (B2) (A2) (A1) (B2) (B1) (A2) Virtual (B1) (A2) (B1) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (B1) (A1) (B2) (A1) (B1) (A1) (A2) (A1) (B2) (B2) (A2) (B1) (A1) (B1) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A2) (A1) (B1) (A1) (B2) (B2) (A1) (A1) (B2) (A2) (B1) (A1) (B2) (A2) (B1) (A1) (B2) (A2) (B1) (A2) (A1) (B2) (B1) (A1) (B2) (A1) (A2) (B2) (A1) (A1) (B1) (A1) (B2) (B2) (A1) (A1) (A2) (B2) (B2) (B1) (A1) (B1) (A2) (B1) (A1) (B2) (B1) (A2) (B2) (A1) (A1) (B2) (A2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -436.750584894 A.U. after 1 cycles Convg = 0.1588D-08 -V/T = 2.0092 Range of M.O.s used for correlation: 1 145 NBasis= 145 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 145 NOA= 32 NOB= 32 NVA= 113 NVB= 113 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 30 degrees of freedom in the 1st order CPHF. IDoFFX=4. 30 vectors produced by pass 0 Test12= 1.21D-14 3.33D-09 XBig12= 1.38D+02 8.63D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 1.21D-14 3.33D-09 XBig12= 9.16D+01 4.33D+00. 30 vectors produced by pass 2 Test12= 1.21D-14 3.33D-09 XBig12= 1.13D+00 1.90D-01. 30 vectors produced by pass 3 Test12= 1.21D-14 3.33D-09 XBig12= 1.17D-02 2.27D-02. 30 vectors produced by pass 4 Test12= 1.21D-14 3.33D-09 XBig12= 5.09D-05 1.10D-03. 29 vectors produced by pass 5 Test12= 1.21D-14 3.33D-09 XBig12= 7.44D-08 3.92D-05. 16 vectors produced by pass 6 Test12= 1.21D-14 3.33D-09 XBig12= 8.09D-11 2.50D-06. 2 vectors produced by pass 7 Test12= 1.21D-14 3.33D-09 XBig12= 1.18D-13 8.21D-08. Inverted reduced A of dimension 197 with in-core refinement. Isotropic polarizability for W= 0.000000 71.19 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B2) (A1) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B1) (A1) (B2) (B2) (A1) (B2) (B1) (A1) (B2) (A2) (A1) (B2) (B1) (A2) Virtual (B1) (A2) (B1) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (B1) (A1) (B2) (A1) (B1) (A1) (A2) (A1) (B2) (B2) (A2) (B1) (A1) (B1) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A2) (A1) (B1) (A1) (B2) (B2) (A1) (A1) (B2) (A2) (B1) (A1) (B2) (A2) (B1) (A1) (B2) (A2) (B1) (A2) (A1) (B2) (B1) (A1) (B2) (A1) (A2) (B2) (A1) (A1) (B1) (A1) (B2) (B2) (A1) (A1) (A2) (B2) (B2) (B1) (A1) (B1) (A2) (B1) (A1) (B2) (B1) (A2) (B2) (A1) (A1) (B2) (A2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -19.18115 -19.18114 -14.57229 -10.25533 -10.22217 Alpha occ. eigenvalues -- -10.22217 -10.22191 -10.21892 -10.21887 -1.22415 Alpha occ. eigenvalues -- -1.05127 -0.89204 -0.80851 -0.77570 -0.70345 Alpha occ. eigenvalues -- -0.63512 -0.59900 -0.56285 -0.53158 -0.51279 Alpha occ. eigenvalues -- -0.51185 -0.47139 -0.46926 -0.45103 -0.39226 Alpha occ. eigenvalues -- -0.39179 -0.37401 -0.31001 -0.30744 -0.29108 Alpha occ. eigenvalues -- -0.28339 -0.27898 Alpha virt. eigenvalues -- -0.08927 -0.02771 0.00055 0.07229 0.12743 Alpha virt. eigenvalues -- 0.13164 0.14120 0.16645 0.17701 0.18545 Alpha virt. eigenvalues -- 0.26514 0.27260 0.27557 0.27816 0.32459 Alpha virt. eigenvalues -- 0.37555 0.45889 0.48112 0.49463 0.51380 Alpha virt. eigenvalues -- 0.55463 0.56214 0.56295 0.56803 0.57187 Alpha virt. eigenvalues -- 0.58831 0.59376 0.61982 0.63501 0.63945 Alpha virt. eigenvalues -- 0.70651 0.72179 0.76609 0.76771 0.80361 Alpha virt. eigenvalues -- 0.80964 0.82187 0.82253 0.84056 0.89257 Alpha virt. eigenvalues -- 0.92037 0.92186 0.93623 0.94761 0.98600 Alpha virt. eigenvalues -- 0.99878 1.04230 1.06558 1.07822 1.09360 Alpha virt. eigenvalues -- 1.15623 1.19546 1.22072 1.27336 1.29164 Alpha virt. eigenvalues -- 1.34110 1.38780 1.40297 1.41557 1.42307 Alpha virt. eigenvalues -- 1.45408 1.46154 1.47898 1.48165 1.68943 Alpha virt. eigenvalues -- 1.71124 1.71414 1.75124 1.76576 1.80672 Alpha virt. eigenvalues -- 1.83096 1.85827 1.90818 1.91512 1.94624 Alpha virt. eigenvalues -- 1.94977 2.00922 2.04820 2.06694 2.12248 Alpha virt. eigenvalues -- 2.12711 2.13836 2.14456 2.15385 2.26154 Alpha virt. eigenvalues -- 2.26516 2.27882 2.38546 2.47039 2.50950 Alpha virt. eigenvalues -- 2.58419 2.58672 2.58999 2.64827 2.70263 Alpha virt. eigenvalues -- 2.70401 2.72077 2.77169 2.86964 2.90336 Alpha virt. eigenvalues -- 2.90850 3.06126 3.16131 3.40396 3.71966 Alpha virt. eigenvalues -- 3.89213 3.96785 4.06103 4.08892 4.11241 Alpha virt. eigenvalues -- 4.29929 4.35030 4.67093 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.872297 0.497790 -0.012989 -0.040669 -0.012989 0.497790 2 C 0.497790 5.038855 0.492627 -0.035515 -0.039393 -0.097345 3 C -0.012989 0.492627 4.893605 0.539319 -0.024706 -0.039393 4 C -0.040669 -0.035515 0.539319 4.852780 0.539319 -0.035515 5 C -0.012989 -0.039393 -0.024706 0.539319 4.893605 0.492627 6 C 0.497790 -0.097345 -0.039393 -0.035515 0.492627 5.038855 7 H -0.029193 0.005771 0.000046 0.004211 -0.038320 0.348044 8 H 0.003367 0.000710 0.004489 -0.041019 0.362401 -0.038370 9 H 0.000506 0.004602 -0.041594 0.362917 -0.041594 0.004602 10 H 0.003367 -0.038370 0.362401 -0.041019 0.004489 0.000710 11 H -0.029193 0.348044 -0.038320 0.004211 0.000046 0.005771 12 N 0.172141 -0.038722 0.003808 0.000137 0.003808 -0.038722 13 O -0.096773 0.007291 -0.000043 -0.000012 0.001114 0.000686 14 O -0.096773 0.000686 0.001114 -0.000012 -0.000043 0.007291 7 8 9 10 11 12 1 C -0.029193 0.003367 0.000506 0.003367 -0.029193 0.172141 2 C 0.005771 0.000710 0.004602 -0.038370 0.348044 -0.038722 3 C 0.000046 0.004489 -0.041594 0.362401 -0.038320 0.003808 4 C 0.004211 -0.041019 0.362917 -0.041019 0.004211 0.000137 5 C -0.038320 0.362401 -0.041594 0.004489 0.000046 0.003808 6 C 0.348044 -0.038370 0.004602 0.000710 0.005771 -0.038722 7 H 0.524058 -0.004762 -0.000133 0.000014 -0.000135 -0.011936 8 H -0.004762 0.567721 -0.005169 -0.000166 0.000014 -0.000080 9 H -0.000133 -0.005169 0.572541 -0.005169 -0.000133 0.000004 10 H 0.000014 -0.000166 -0.005169 0.567721 -0.004762 -0.000080 11 H -0.000135 0.000014 -0.000133 -0.004762 0.524058 -0.011936 12 N -0.011936 -0.000080 0.000004 -0.000080 -0.011936 5.953499 13 O 0.017787 0.000001 0.000000 0.000001 0.000177 0.293809 14 O 0.000177 0.000001 0.000000 0.000001 0.017787 0.293809 13 14 1 C -0.096773 -0.096773 2 C 0.007291 0.000686 3 C -0.000043 0.001114 4 C -0.000012 -0.000012 5 C 0.001114 -0.000043 6 C 0.000686 0.007291 7 H 0.017787 0.000177 8 H 0.000001 0.000001 9 H 0.000000 0.000000 10 H 0.000001 0.000001 11 H 0.000177 0.017787 12 N 0.293809 0.293809 13 O 8.273831 -0.104395 14 O -0.104395 8.273831 Mulliken atomic charges: 1 1 C 0.271320 2 C -0.147033 3 C -0.140364 4 C -0.109133 5 C -0.140364 6 C -0.147033 7 H 0.184373 8 H 0.150863 9 H 0.148618 10 H 0.150863 11 H 0.184373 12 N 0.380461 13 O -0.393472 14 O -0.393472 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.271320 2 C 0.037340 3 C 0.010499 4 C 0.039486 5 C 0.010499 6 C 0.037340 12 N 0.380461 13 O -0.393472 14 O -0.393472 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.102563 2 C -0.006147 3 C -0.054456 4 C 0.047879 5 C -0.054456 6 C -0.006147 7 H 0.092971 8 H 0.030082 9 H 0.031890 10 H 0.030082 11 H 0.092971 12 N 1.156910 13 O -0.629508 14 O -0.629508 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.102563 2 C 0.086824 3 C -0.024373 4 C 0.079769 5 C -0.024373 6 C 0.086824 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 N 1.156910 13 O -0.629508 14 O -0.629508 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1120.5118 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -4.5792 Tot= 4.5792 Quadrupole moment (field-independent basis, Debye-Ang): XX= -51.6916 YY= -47.0357 ZZ= -53.8264 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.8404 YY= 3.8156 ZZ= -2.9752 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -25.8793 XYY= 0.0000 XXY= 0.0000 XXZ= 12.5934 XZZ= 0.0000 YZZ= 0.0000 YYZ= -6.8312 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -48.2549 YYYY= -343.8738 ZZZZ= -976.4343 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -74.9715 XXZZ= -176.2683 YYZZ= -226.9437 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 4.117940457415D+02 E-N=-1.841671089072D+03 KE= 4.327823924993D+02 Symmetry A1 KE= 2.655159997993D+02 Symmetry A2 KE= 7.131932418362D+00 Symmetry B1 KE= 8.017425301136D+00 Symmetry B2 KE= 1.521170349805D+02 Exact polarizability: 26.312 0.000 85.646 0.000 0.000 101.600 Approx polarizability: 40.308 0.000 171.087 0.000 0.000 163.606 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -4.2713 -0.0011 -0.0004 0.0005 9.1822 13.9903 Low frequencies --- 62.4699 172.5240 259.7967 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A2 B1 B2 Frequencies -- 62.3941 172.5239 259.7962 Red. masses -- 7.9834 5.1516 6.4122 Frc consts -- 0.0183 0.0903 0.2550 IR Inten -- 0.0000 1.2333 1.1339 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.30 0.00 0.00 0.00 0.24 0.00 2 6 0.19 0.00 0.00 0.26 0.00 0.00 0.00 0.17 -0.13 3 6 0.21 0.00 0.00 -0.05 0.00 0.00 0.00 -0.06 -0.15 4 6 0.00 0.00 0.00 -0.28 0.00 0.00 0.00 -0.15 0.00 5 6 -0.21 0.00 0.00 -0.05 0.00 0.00 0.00 -0.06 0.15 6 6 -0.19 0.00 0.00 0.26 0.00 0.00 0.00 0.17 0.13 7 1 -0.32 0.00 0.00 0.33 0.00 0.00 0.00 0.26 0.27 8 1 -0.38 0.00 0.00 -0.16 0.00 0.00 0.00 -0.14 0.30 9 1 0.00 0.00 0.00 -0.61 0.00 0.00 0.00 -0.28 0.00 10 1 0.38 0.00 0.00 -0.16 0.00 0.00 0.00 -0.14 -0.30 11 1 0.32 0.00 0.00 0.33 0.00 0.00 0.00 0.26 -0.27 12 7 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.03 0.00 13 8 0.42 0.00 0.00 -0.16 0.00 0.00 0.00 -0.13 -0.29 14 8 -0.42 0.00 0.00 -0.16 0.00 0.00 0.00 -0.13 0.29 4 5 6 A1 A2 B1 Frequencies -- 399.3133 420.3605 451.0693 Red. masses -- 9.2912 3.0107 3.6884 Frc consts -- 0.8729 0.3134 0.4422 IR Inten -- 1.4137 0.0000 0.0314 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.03 0.00 0.00 0.00 0.32 0.00 0.00 2 6 0.00 0.08 0.18 0.22 0.00 0.00 -0.08 0.00 0.00 3 6 0.00 0.07 0.24 -0.21 0.00 0.00 -0.14 0.00 0.00 4 6 0.00 0.00 0.35 0.00 0.00 0.00 0.23 0.00 0.00 5 6 0.00 -0.07 0.24 0.21 0.00 0.00 -0.14 0.00 0.00 6 6 0.00 -0.08 0.18 -0.22 0.00 0.00 -0.08 0.00 0.00 7 1 0.00 0.01 0.31 -0.47 0.00 0.00 -0.35 0.00 0.00 8 1 0.00 -0.01 0.15 0.44 0.00 0.00 -0.40 0.00 0.00 9 1 0.00 0.00 0.35 0.00 0.00 0.00 0.44 0.00 0.00 10 1 0.00 0.01 0.15 -0.44 0.00 0.00 -0.40 0.00 0.00 11 1 0.00 -0.01 0.31 0.47 0.00 0.00 -0.35 0.00 0.00 12 7 0.00 0.00 -0.27 0.00 0.00 0.00 0.14 0.00 0.00 13 8 0.00 -0.04 -0.35 0.01 0.00 0.00 -0.06 0.00 0.00 14 8 0.00 0.04 -0.35 -0.01 0.00 0.00 -0.06 0.00 0.00 7 8 9 B2 B2 B1 Frequencies -- 528.5137 626.2354 691.2426 Red. masses -- 8.2158 6.4074 3.1405 Frc consts -- 1.3521 1.4805 0.8841 IR Inten -- 1.0775 0.0346 4.1384 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.16 0.00 0.00 -0.14 0.00 0.14 0.00 0.00 2 6 0.00 0.22 -0.10 0.00 -0.21 -0.24 -0.16 0.00 0.00 3 6 0.00 0.06 -0.12 0.00 0.24 -0.26 0.20 0.00 0.00 4 6 0.00 -0.04 0.00 0.00 0.15 0.00 -0.16 0.00 0.00 5 6 0.00 0.06 0.12 0.00 0.24 0.26 0.20 0.00 0.00 6 6 0.00 0.22 0.10 0.00 -0.21 0.24 -0.16 0.00 0.00 7 1 0.00 0.31 0.24 0.00 -0.31 0.08 -0.48 0.00 0.00 8 1 0.00 -0.01 0.25 0.00 0.32 0.11 0.11 0.00 0.00 9 1 0.00 -0.17 0.00 0.00 -0.27 0.00 -0.56 0.00 0.00 10 1 0.00 -0.01 -0.25 0.00 0.32 -0.11 0.11 0.00 0.00 11 1 0.00 0.31 -0.24 0.00 -0.31 -0.08 -0.48 0.00 0.00 12 7 0.00 -0.28 0.00 0.00 0.00 0.00 0.11 0.00 0.00 13 8 0.00 -0.15 0.34 0.00 -0.01 -0.02 -0.03 0.00 0.00 14 8 0.00 -0.15 -0.34 0.00 -0.01 0.02 -0.03 0.00 0.00 10 11 12 A1 B1 B1 Frequencies -- 696.2951 718.4394 809.6341 Red. masses -- 7.3160 2.0672 2.2852 Frc consts -- 2.0898 0.6287 0.8826 IR Inten -- 11.6026 67.1603 9.7590 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.32 0.05 0.00 0.00 0.21 0.00 0.00 2 6 0.00 -0.23 0.08 0.05 0.00 0.00 -0.05 0.00 0.00 3 6 0.00 -0.25 0.06 0.03 0.00 0.00 -0.03 0.00 0.00 4 6 0.00 0.00 -0.30 0.06 0.00 0.00 -0.10 0.00 0.00 5 6 0.00 0.25 0.06 0.03 0.00 0.00 -0.03 0.00 0.00 6 6 0.00 0.23 0.08 0.05 0.00 0.00 -0.05 0.00 0.00 7 1 0.00 0.08 -0.19 -0.37 0.00 0.00 0.04 0.00 0.00 8 1 0.00 0.08 0.37 -0.48 0.00 0.00 0.53 0.00 0.00 9 1 0.00 0.00 -0.30 -0.43 0.00 0.00 0.57 0.00 0.00 10 1 0.00 -0.08 0.37 -0.48 0.00 0.00 0.53 0.00 0.00 11 1 0.00 -0.08 -0.19 -0.37 0.00 0.00 0.04 0.00 0.00 12 7 0.00 0.00 0.08 -0.24 0.00 0.00 -0.20 0.00 0.00 13 8 0.00 -0.14 -0.15 0.07 0.00 0.00 0.05 0.00 0.00 14 8 0.00 0.14 -0.15 0.07 0.00 0.00 0.05 0.00 0.00 13 14 15 A2 A1 B1 Frequencies -- 859.9042 863.2372 963.5687 Red. masses -- 1.2447 10.2583 1.4007 Frc consts -- 0.5422 4.5038 0.7662 IR Inten -- 0.0000 33.2242 3.1664 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 -0.05 0.07 0.00 0.00 2 6 0.07 0.00 0.00 0.00 -0.12 0.07 -0.09 0.00 0.00 3 6 0.07 0.00 0.00 0.00 -0.19 0.12 -0.01 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 -0.14 0.11 0.00 0.00 5 6 -0.07 0.00 0.00 0.00 0.19 0.12 -0.01 0.00 0.00 6 6 -0.07 0.00 0.00 0.00 0.12 0.07 -0.09 0.00 0.00 7 1 0.49 0.00 0.00 0.00 0.14 0.08 0.54 0.00 0.00 8 1 0.50 0.00 0.00 0.00 0.07 0.34 0.03 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 -0.14 -0.61 0.00 0.00 10 1 -0.50 0.00 0.00 0.00 -0.07 0.34 0.03 0.00 0.00 11 1 -0.49 0.00 0.00 0.00 -0.14 0.08 0.54 0.00 0.00 12 7 0.00 0.00 0.00 0.00 0.00 -0.40 -0.04 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.41 0.09 0.01 0.00 0.00 14 8 0.00 0.00 0.00 0.00 -0.41 0.09 0.01 0.00 0.00 16 17 18 A2 B1 A1 Frequencies -- 986.3442 1012.2303 1021.3793 Red. masses -- 1.3455 1.2842 6.2816 Frc consts -- 0.7712 0.7753 3.8610 IR Inten -- 0.0000 0.2776 0.2923 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.06 2 6 0.09 0.00 0.00 -0.05 0.00 0.00 0.00 0.35 0.19 3 6 -0.09 0.00 0.00 0.08 0.00 0.00 0.00 -0.06 0.03 4 6 0.00 0.00 0.00 -0.09 0.00 0.00 0.00 0.00 -0.38 5 6 0.09 0.00 0.00 0.08 0.00 0.00 0.00 0.06 0.03 6 6 -0.09 0.00 0.00 -0.05 0.00 0.00 0.00 -0.35 0.19 7 1 0.49 0.00 0.00 0.33 0.00 0.00 0.00 -0.40 0.15 8 1 -0.49 0.00 0.00 -0.49 0.00 0.00 0.00 0.06 0.00 9 1 0.00 0.00 0.00 0.54 0.00 0.00 0.00 0.00 -0.39 10 1 0.49 0.00 0.00 -0.49 0.00 0.00 0.00 -0.06 0.00 11 1 -0.49 0.00 0.00 0.33 0.00 0.00 0.00 0.40 0.15 12 7 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 19 20 21 A1 B2 A1 Frequencies -- 1050.5434 1108.9412 1131.3016 Red. masses -- 2.2200 1.4597 3.2177 Frc consts -- 1.4435 1.0576 2.4264 IR Inten -- 3.8244 7.3223 31.3433 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.03 0.00 0.03 0.00 0.00 0.00 0.37 2 6 0.00 -0.06 0.05 0.00 -0.04 -0.10 0.00 0.06 0.01 3 6 0.00 0.19 -0.03 0.00 -0.05 0.06 0.00 0.10 -0.07 4 6 0.00 0.00 -0.15 0.00 0.08 0.00 0.00 0.00 0.02 5 6 0.00 -0.19 -0.03 0.00 -0.05 -0.06 0.00 -0.10 -0.07 6 6 0.00 0.06 0.05 0.00 -0.04 0.10 0.00 -0.06 0.01 7 1 0.00 0.26 0.38 0.00 0.19 0.49 0.00 -0.37 -0.49 8 1 0.00 -0.38 0.28 0.00 0.06 -0.27 0.00 -0.07 -0.14 9 1 0.00 0.00 -0.17 0.00 0.49 0.00 0.00 0.00 0.02 10 1 0.00 0.38 0.28 0.00 0.06 0.27 0.00 0.07 -0.14 11 1 0.00 -0.26 0.38 0.00 0.19 -0.49 0.00 0.37 -0.49 12 7 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.06 13 8 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 0.09 -0.03 14 8 0.00 -0.01 -0.01 0.00 -0.01 0.00 0.00 -0.09 -0.03 22 23 24 B2 A1 B2 Frequencies -- 1194.5275 1206.1260 1346.2666 Red. masses -- 1.1064 1.2268 1.3560 Frc consts -- 0.9301 1.0515 1.4480 IR Inten -- 0.2156 2.8628 0.6518 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 -0.07 0.00 0.11 0.00 2 6 0.00 -0.01 0.00 0.00 0.01 -0.05 0.00 0.02 -0.08 3 6 0.00 -0.03 -0.03 0.00 0.02 0.06 0.00 -0.03 0.00 4 6 0.00 0.07 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 5 6 0.00 -0.03 0.03 0.00 -0.02 0.06 0.00 -0.03 0.00 6 6 0.00 -0.01 0.00 0.00 -0.01 -0.05 0.00 0.02 0.08 7 1 0.00 -0.10 -0.14 0.00 -0.21 -0.38 0.00 -0.30 -0.44 8 1 0.00 -0.24 0.40 0.00 -0.26 0.49 0.00 0.17 -0.36 9 1 0.00 0.71 0.00 0.00 0.00 0.00 0.00 0.27 0.00 10 1 0.00 -0.24 -0.40 0.00 0.26 0.49 0.00 0.17 0.36 11 1 0.00 -0.10 0.14 0.00 0.21 -0.38 0.00 -0.30 0.44 12 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 -0.02 0.01 0.00 -0.01 0.01 14 8 0.00 0.00 0.00 0.00 0.02 0.01 0.00 -0.01 -0.01 25 26 27 B2 A1 B2 Frequencies -- 1374.8907 1399.8491 1504.4626 Red. masses -- 7.3997 14.3419 2.3016 Frc consts -- 8.2414 16.5584 3.0693 IR Inten -- 10.7784 280.7895 0.6119 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.32 0.00 0.00 0.00 -0.17 0.00 0.17 0.00 2 6 0.00 -0.14 0.26 0.00 0.00 0.02 0.00 -0.06 -0.08 3 6 0.00 -0.17 -0.28 0.00 0.00 0.00 0.00 -0.03 0.13 4 6 0.00 0.30 0.00 0.00 0.00 0.01 0.00 0.17 0.00 5 6 0.00 -0.17 0.28 0.00 0.00 0.00 0.00 -0.03 -0.13 6 6 0.00 -0.14 -0.26 0.00 0.00 0.02 0.00 -0.06 0.08 7 1 0.00 0.08 0.09 0.00 -0.06 -0.07 0.00 -0.19 -0.10 8 1 0.00 0.19 -0.35 0.00 -0.04 0.07 0.00 -0.28 0.28 9 1 0.00 -0.27 0.00 0.00 0.00 0.01 0.00 -0.69 0.00 10 1 0.00 0.19 0.35 0.00 0.04 0.07 0.00 -0.28 -0.28 11 1 0.00 0.08 -0.09 0.00 0.06 -0.07 0.00 -0.19 0.10 12 7 0.00 0.02 0.00 0.00 0.00 0.73 0.00 0.04 0.00 13 8 0.00 -0.02 0.03 0.00 0.36 -0.27 0.00 -0.03 0.02 14 8 0.00 -0.02 -0.03 0.00 -0.36 -0.27 0.00 -0.03 -0.02 28 29 30 A1 B2 A1 Frequencies -- 1527.9659 1625.6531 1648.5792 Red. masses -- 2.1292 9.2929 5.5730 Frc consts -- 2.9288 14.4697 8.9240 IR Inten -- 7.8193 155.1833 4.1615 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.13 0.00 0.19 0.00 0.00 0.00 0.15 2 6 0.00 0.11 -0.09 0.00 -0.14 0.10 0.00 0.08 -0.29 3 6 0.00 -0.10 -0.09 0.00 0.16 0.04 0.00 0.08 0.30 4 6 0.00 0.00 0.09 0.00 -0.31 0.00 0.00 0.00 -0.16 5 6 0.00 0.10 -0.09 0.00 0.16 -0.04 0.00 -0.08 0.30 6 6 0.00 -0.11 -0.09 0.00 -0.14 -0.10 0.00 -0.08 -0.29 7 1 0.00 0.18 0.42 0.00 0.04 0.19 0.00 0.26 0.24 8 1 0.00 -0.19 0.44 0.00 0.07 0.16 0.00 0.27 -0.28 9 1 0.00 0.00 0.11 0.00 0.46 0.00 0.00 0.00 -0.18 10 1 0.00 0.19 0.44 0.00 0.07 -0.16 0.00 -0.27 -0.28 11 1 0.00 -0.18 0.42 0.00 0.04 -0.19 0.00 -0.26 0.24 12 7 0.00 0.00 0.01 0.00 0.53 0.00 0.00 0.00 0.03 13 8 0.00 0.01 -0.01 0.00 -0.23 0.12 0.00 0.02 -0.01 14 8 0.00 -0.01 -0.01 0.00 -0.23 -0.12 0.00 -0.02 -0.01 31 32 33 B2 A1 B2 Frequencies -- 1677.3111 3196.8498 3209.5120 Red. masses -- 8.1435 1.0866 1.0909 Frc consts -- 13.4985 6.5429 6.6209 IR Inten -- 57.1974 0.7970 13.3851 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.40 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.21 -0.08 0.00 0.00 0.00 0.00 0.01 0.00 3 6 0.00 -0.18 -0.08 0.00 -0.03 0.02 0.00 -0.05 0.03 4 6 0.00 0.29 0.00 0.00 0.00 -0.06 0.00 0.00 0.00 5 6 0.00 -0.18 0.08 0.00 0.03 0.02 0.00 -0.05 -0.03 6 6 0.00 0.21 0.08 0.00 0.00 0.00 0.00 0.01 0.00 7 1 0.00 0.04 -0.26 0.00 0.05 -0.03 0.00 -0.08 0.05 8 1 0.00 0.00 -0.26 0.00 -0.40 -0.23 0.00 0.60 0.35 9 1 0.00 -0.35 0.00 0.00 0.00 0.75 0.00 0.00 0.00 10 1 0.00 0.00 0.26 0.00 0.40 -0.23 0.00 0.60 -0.35 11 1 0.00 0.04 0.26 0.00 -0.05 -0.03 0.00 -0.08 -0.05 12 7 0.00 0.37 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 -0.14 0.06 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 -0.14 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 34 35 36 A1 B2 A1 Frequencies -- 3218.6087 3253.4054 3253.4966 Red. masses -- 1.0959 1.0922 1.0931 Frc consts -- 6.6889 6.8112 6.8170 IR Inten -- 14.3053 0.1378 2.8596 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 -0.01 0.00 0.00 -0.05 -0.03 0.00 0.05 0.03 3 6 0.00 0.04 -0.02 0.00 -0.01 0.01 0.00 0.01 -0.01 4 6 0.00 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.04 -0.02 0.00 -0.01 -0.01 0.00 -0.01 -0.01 6 6 0.00 0.01 0.00 0.00 -0.05 0.03 0.00 -0.05 0.03 7 1 0.00 -0.09 0.05 0.00 0.60 -0.36 0.00 0.59 -0.36 8 1 0.00 0.45 0.26 0.00 0.08 0.05 0.00 0.10 0.06 9 1 0.00 0.00 0.65 0.00 0.00 0.00 0.00 0.00 0.03 10 1 0.00 -0.45 0.26 0.00 0.08 -0.05 0.00 -0.10 0.06 11 1 0.00 0.09 0.05 0.00 0.60 0.36 0.00 -0.59 -0.36 12 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 7 and mass 14.00307 Atom 13 has atomic number 8 and mass 15.99491 Atom 14 has atomic number 8 and mass 15.99491 Molecular mass: 123.03203 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 455.751871405.308291861.06016 X 0.00000 0.00000 1.00000 Y 0.00000 1.00000 0.00000 Z 1.00000 0.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 2. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.19005 0.06163 0.04654 Rotational constants (GHZ): 3.95992 1.28423 0.96974 Zero-point vibrational energy 271975.6 (Joules/Mol) 65.00373 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 89.77 248.22 373.79 574.52 604.80 (Kelvin) 648.99 760.41 901.01 994.54 1001.81 1033.67 1164.88 1237.21 1242.00 1386.36 1419.13 1456.37 1469.54 1511.50 1595.52 1627.69 1718.66 1735.34 1936.97 1978.16 2014.07 2164.58 2198.40 2338.95 2371.93 2413.27 4599.55 4617.77 4630.85 4680.92 4681.05 Zero-point correction= 0.103590 (Hartree/Particle) Thermal correction to Energy= 0.110361 Thermal correction to Enthalpy= 0.111305 Thermal correction to Gibbs Free Energy= 0.072431 Sum of electronic and zero-point Energies= -436.646995 Sum of electronic and thermal Energies= -436.640224 Sum of electronic and thermal Enthalpies= -436.639280 Sum of electronic and thermal Free Energies= -436.678154 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 69.253 25.610 81.817 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.336 Rotational 0.889 2.981 27.191 Vibrational 67.475 19.648 14.291 Vibration 1 0.597 1.972 4.380 Vibration 2 0.626 1.876 2.408 Vibration 3 0.668 1.746 1.663 Vibration 4 0.765 1.472 0.965 Vibration 5 0.783 1.426 0.891 Vibration 6 0.810 1.359 0.793 Vibration 7 0.883 1.187 0.591 Q Log10(Q) Ln(Q) Total Bot 0.483035D-33 -33.316021 -76.712974 Total V=0 0.214777D+15 14.331988 33.000622 Vib (Bot) 0.460839D-46 -46.336450 -106.693620 Vib (Bot) 1 0.330871D+01 0.519659 1.196560 Vib (Bot) 2 0.116714D+01 0.067122 0.154553 Vib (Bot) 3 0.747706D+00 -0.126269 -0.290745 Vib (Bot) 4 0.446582D+00 -0.350099 -0.806133 Vib (Bot) 5 0.417596D+00 -0.379243 -0.873240 Vib (Bot) 6 0.379849D+00 -0.420389 -0.967980 Vib (Bot) 7 0.303020D+00 -0.518529 -1.193956 Vib (V=0) 0.204908D+02 1.311559 3.019976 Vib (V=0) 1 0.384628D+01 0.585041 1.347106 Vib (V=0) 2 0.176973D+01 0.247906 0.570825 Vib (V=0) 3 0.139948D+01 0.145967 0.336101 Vib (V=0) 4 0.117040D+01 0.068334 0.157345 Vib (V=0) 5 0.115145D+01 0.061245 0.141022 Vib (V=0) 6 0.112792D+01 0.052279 0.120377 Vib (V=0) 7 0.108465D+01 0.035292 0.081262 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.536392D+08 7.729482 17.797791 Rotational 0.195410D+06 5.290947 12.182855 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000101477 0.000000000 0.000058588 2 6 -0.000075035 0.000000000 0.000032861 3 6 -0.000002327 0.000000000 0.000051463 4 6 0.000018602 0.000000000 0.000010740 5 6 0.000043405 0.000000000 -0.000027747 6 6 -0.000009059 0.000000000 -0.000081412 7 1 -0.000009836 0.000000000 -0.000004704 8 1 0.000015795 0.000000000 0.000001861 9 1 0.000010286 0.000000000 0.000005939 10 1 0.000009510 0.000000000 0.000012749 11 1 -0.000008992 0.000000000 -0.000006167 12 7 -0.000133669 0.000000000 -0.000077174 13 8 -0.000029827 0.000000000 0.000097670 14 8 0.000069671 0.000000000 -0.000074666 ------------------------------------------------------------------- Cartesian Forces: Max 0.000133669 RMS 0.000043228 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000108339 RMS 0.000030306 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00339 0.01746 0.01768 0.01891 0.02062 Eigenvalues --- 0.02339 0.02542 0.02741 0.02861 0.02867 Eigenvalues --- 0.10863 0.11255 0.11328 0.11473 0.12564 Eigenvalues --- 0.12691 0.17550 0.18683 0.19641 0.22892 Eigenvalues --- 0.24556 0.28753 0.34793 0.36072 0.36292 Eigenvalues --- 0.36469 0.36919 0.38424 0.39146 0.42732 Eigenvalues --- 0.45127 0.47652 0.47669 0.51980 0.60978 Eigenvalues --- 0.77779 Angle between quadratic step and forces= 35.46 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00012558 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.83D-11 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63372 0.00005 0.00000 0.00006 0.00006 2.63377 R2 2.63372 0.00005 0.00000 0.00006 0.00006 2.63377 R3 2.78304 0.00011 0.00000 0.00051 0.00051 2.78355 R4 2.63284 0.00006 0.00000 0.00012 0.00012 2.63297 R5 2.04646 0.00000 0.00000 0.00001 0.00001 2.04647 R6 2.64104 0.00006 0.00000 0.00011 0.00011 2.64115 R7 2.05199 0.00001 0.00000 0.00003 0.00003 2.05202 R8 2.64104 0.00006 0.00000 0.00011 0.00011 2.64115 R9 2.05290 0.00001 0.00000 0.00003 0.00003 2.05293 R10 2.63284 0.00006 0.00000 0.00012 0.00012 2.63297 R11 2.05199 0.00001 0.00000 0.00003 0.00003 2.05202 R12 2.04646 0.00000 0.00000 0.00001 0.00001 2.04647 R13 2.32579 -0.00010 0.00000 -0.00016 -0.00016 2.32563 R14 2.32579 -0.00010 0.00000 -0.00016 -0.00016 2.32563 A1 2.13446 0.00004 0.00000 0.00029 0.00029 2.13475 A2 2.07436 -0.00002 0.00000 -0.00015 -0.00015 2.07422 A3 2.07436 -0.00002 0.00000 -0.00015 -0.00015 2.07422 A4 2.06829 -0.00002 0.00000 -0.00016 -0.00016 2.06813 A5 2.08606 0.00000 0.00000 -0.00003 -0.00003 2.08602 A6 2.12884 0.00002 0.00000 0.00019 0.00019 2.12903 A7 2.09774 -0.00001 0.00000 -0.00006 -0.00006 2.09769 A8 2.08752 0.00001 0.00000 0.00014 0.00014 2.08765 A9 2.09793 0.00000 0.00000 -0.00008 -0.00008 2.09785 A10 2.09985 0.00002 0.00000 0.00014 0.00014 2.09999 A11 2.09167 -0.00001 0.00000 -0.00007 -0.00007 2.09160 A12 2.09167 -0.00001 0.00000 -0.00007 -0.00007 2.09160 A13 2.09774 -0.00001 0.00000 -0.00006 -0.00006 2.09769 A14 2.09793 0.00000 0.00000 -0.00008 -0.00008 2.09785 A15 2.08752 0.00001 0.00000 0.00014 0.00014 2.08765 A16 2.06829 -0.00002 0.00000 -0.00016 -0.00016 2.06813 A17 2.08606 0.00000 0.00000 -0.00003 -0.00003 2.08602 A18 2.12884 0.00002 0.00000 0.00019 0.00019 2.12903 A19 2.05408 0.00002 0.00000 0.00002 0.00002 2.05410 A20 2.05408 0.00002 0.00000 0.00002 0.00002 2.05410 A21 2.17503 -0.00004 0.00000 -0.00004 -0.00004 2.17499 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000108 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.000368 0.001800 YES RMS Displacement 0.000126 0.001200 YES Predicted change in Energy=-8.287886D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3937 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3937 -DE/DX = 0.0 ! ! R3 R(1,12) 1.4727 -DE/DX = 0.0001 ! ! R4 R(2,3) 1.3932 -DE/DX = 0.0001 ! ! R5 R(2,11) 1.0829 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3976 -DE/DX = 0.0001 ! ! R7 R(3,10) 1.0859 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3976 -DE/DX = 0.0001 ! ! R9 R(4,9) 1.0863 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3932 -DE/DX = 0.0001 ! ! R11 R(5,8) 1.0859 -DE/DX = 0.0 ! ! R12 R(6,7) 1.0829 -DE/DX = 0.0 ! ! R13 R(12,13) 1.2308 -DE/DX = -0.0001 ! ! R14 R(12,14) 1.2308 -DE/DX = -0.0001 ! ! A1 A(2,1,6) 122.2956 -DE/DX = 0.0 ! ! A2 A(2,1,12) 118.8522 -DE/DX = 0.0 ! ! A3 A(6,1,12) 118.8522 -DE/DX = 0.0 ! ! A4 A(1,2,3) 118.5042 -DE/DX = 0.0 ! ! A5 A(1,2,11) 119.5222 -DE/DX = 0.0 ! ! A6 A(3,2,11) 121.9736 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.1919 -DE/DX = 0.0 ! ! A8 A(2,3,10) 119.6058 -DE/DX = 0.0 ! ! A9 A(4,3,10) 120.2023 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.3123 -DE/DX = 0.0 ! ! A11 A(3,4,9) 119.8439 -DE/DX = 0.0 ! ! A12 A(5,4,9) 119.8439 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.1919 -DE/DX = 0.0 ! ! A14 A(4,5,8) 120.2023 -DE/DX = 0.0 ! ! A15 A(6,5,8) 119.6058 -DE/DX = 0.0 ! ! A16 A(1,6,5) 118.5042 -DE/DX = 0.0 ! ! A17 A(1,6,7) 119.5222 -DE/DX = 0.0 ! ! A18 A(5,6,7) 121.9736 -DE/DX = 0.0 ! ! A19 A(1,12,13) 117.6898 -DE/DX = 0.0 ! ! A20 A(1,12,14) 117.6898 -DE/DX = 0.0 ! ! A21 A(13,12,14) 124.6203 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,11) 180.0 -DE/DX = 0.0 ! ! D3 D(12,1,2,3) 180.0 -DE/DX = 0.0 ! ! D4 D(12,1,2,11) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0 -DE/DX = 0.0 ! ! D6 D(2,1,6,7) 180.0 -DE/DX = 0.0 ! ! D7 D(12,1,6,5) 180.0 -DE/DX = 0.0 ! ! D8 D(12,1,6,7) 0.0 -DE/DX = 0.0 ! ! D9 D(2,1,12,13) 180.0 -DE/DX = 0.0 ! ! D10 D(2,1,12,14) 0.0 -DE/DX = 0.0 ! ! D11 D(6,1,12,13) 0.0 -DE/DX = 0.0 ! ! D12 D(6,1,12,14) 180.0 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D14 D(1,2,3,10) 180.0 -DE/DX = 0.0 ! ! D15 D(11,2,3,4) 180.0 -DE/DX = 0.0 ! ! D16 D(11,2,3,10) 0.0 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D18 D(2,3,4,9) 180.0 -DE/DX = 0.0 ! ! D19 D(10,3,4,5) 180.0 -DE/DX = 0.0 ! ! D20 D(10,3,4,9) 0.0 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D22 D(3,4,5,8) 180.0 -DE/DX = 0.0 ! ! D23 D(9,4,5,6) 180.0 -DE/DX = 0.0 ! ! D24 D(9,4,5,8) 0.0 -DE/DX = 0.0 ! ! D25 D(4,5,6,1) 0.0 -DE/DX = 0.0 ! ! D26 D(4,5,6,7) 180.0 -DE/DX = 0.0 ! ! D27 D(8,5,6,1) 180.0 -DE/DX = 0.0 ! ! D28 D(8,5,6,7) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-COMPUTE-0-0\Freq\RB3LYP\6-31G(d)\C6H5N1O2\BESSELMAN\31-Jan-20 12\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq\\C6H5NO2\\0,1\C,0.0120869761,0.,0.0069784189\C,-0.0158311178,0.,1 .4004027664\C,1.194960369,0.,2.0896814597\C,2.403388686,0.,1.387597104 8\C,2.4071974145,0.,-0.0099746938\C,1.2048688123,0.,-0.7139115333\H,1. 1741480959,0.,-1.7964156765\H,3.3471484771,0.,-0.5536652462\H,3.344191 9782,0.,1.9307701388\H,1.1940860701,0.,3.1755482345\H,-0.9686675637,0. ,1.9150499171\N,-1.2633276899,0.,-0.7293825818\O,-1.2137174143,0.,-1.9 591363896\O,-2.30352059,0.,-0.071541919\\Version=EM64L-G09RevC.01\Stat e=1-A1\HF=-436.7505849\RMSD=1.588e-09\RMSF=4.323e-05\ZeroPoint=0.10359 \Thermal=0.1103611\Dipole=1.5602197,0.,0.9007932\DipoleDeriv=-0.314291 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File lengths (MBytes): RWF= 33 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue Jan 31 14:05:42 2012.