Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/586491/Gau-13830.inp" -scrdir="/scratch/webmo-13362/586491/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 13831. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), 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 16, 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, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 12-Mar-2021 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. %mem=6gb -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity -------------------------------------------- 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=2,25=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//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----------- C6H6ON2 syn ----------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 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 N 6 B6 1 A5 2 D4 0 N 7 B7 6 A6 1 D5 0 O 8 B8 7 A7 6 D6 0 H 9 B9 8 A8 7 D7 0 H 5 B10 6 A9 1 D8 0 H 4 B11 5 A10 6 D9 0 H 3 B12 4 A11 5 D10 0 H 2 B13 1 A12 6 D11 0 H 1 B14 2 A13 3 D12 0 Variables: B1 1.40765 B2 1.41085 B3 1.41018 B4 1.40846 B5 1.41123 B6 1.47765 B7 1.24339 B8 1.44664 B9 1.01426 B10 1.08776 B11 1.0877 B12 1.08811 B13 1.08802 B14 1.08715 A1 119.96789 A2 120.05544 A3 120.15616 A4 119.61936 A5 121.33496 A6 115.32806 A7 109.72487 A8 110.90129 A9 119.95752 A10 119.75721 A11 119.95586 A12 119.94279 A13 120.47111 D1 0. D2 0. D3 0. D4 180. D5 0. D6 180. D7 0. D8 180. D9 180. D10 180. D11 180. D12 180. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4077 estimate D2E/DX2 ! ! R2 R(1,6) 1.4112 estimate D2E/DX2 ! ! R3 R(1,15) 1.0871 estimate D2E/DX2 ! ! R4 R(2,3) 1.4109 estimate D2E/DX2 ! ! R5 R(2,14) 1.088 estimate D2E/DX2 ! ! R6 R(3,4) 1.4102 estimate D2E/DX2 ! ! R7 R(3,13) 1.0881 estimate D2E/DX2 ! ! R8 R(4,5) 1.4085 estimate D2E/DX2 ! ! R9 R(4,12) 1.0877 estimate D2E/DX2 ! ! R10 R(5,6) 1.4062 estimate D2E/DX2 ! ! R11 R(5,11) 1.0878 estimate D2E/DX2 ! ! R12 R(6,7) 1.4776 estimate D2E/DX2 ! ! R13 R(7,8) 1.2434 estimate D2E/DX2 ! ! R14 R(8,9) 1.4466 estimate D2E/DX2 ! ! R15 R(9,10) 1.0143 estimate D2E/DX2 ! ! A1 A(2,1,6) 119.6194 estimate D2E/DX2 ! ! A2 A(2,1,15) 120.4711 estimate D2E/DX2 ! ! A3 A(6,1,15) 119.9095 estimate D2E/DX2 ! ! A4 A(1,2,3) 119.9679 estimate D2E/DX2 ! ! A5 A(1,2,14) 119.9428 estimate D2E/DX2 ! ! A6 A(3,2,14) 120.0893 estimate D2E/DX2 ! ! A7 A(2,3,4) 120.0554 estimate D2E/DX2 ! ! A8 A(2,3,13) 119.9887 estimate D2E/DX2 ! ! A9 A(4,3,13) 119.9559 estimate D2E/DX2 ! ! A10 A(3,4,5) 120.1562 estimate D2E/DX2 ! ! A11 A(3,4,12) 120.0866 estimate D2E/DX2 ! ! A12 A(5,4,12) 119.7572 estimate D2E/DX2 ! ! A13 A(4,5,6) 119.5265 estimate D2E/DX2 ! ! A14 A(4,5,11) 120.516 estimate D2E/DX2 ! ! A15 A(6,5,11) 119.9575 estimate D2E/DX2 ! ! A16 A(1,6,5) 120.6746 estimate D2E/DX2 ! ! A17 A(1,6,7) 121.335 estimate D2E/DX2 ! ! A18 A(5,6,7) 117.9904 estimate D2E/DX2 ! ! A19 A(6,7,8) 115.3281 estimate D2E/DX2 ! ! A20 A(7,8,9) 109.7249 estimate D2E/DX2 ! ! A21 A(8,9,10) 110.9013 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.0 estimate D2E/DX2 ! ! D2 D(6,1,2,14) 180.0 estimate D2E/DX2 ! ! D3 D(15,1,2,3) 180.0 estimate D2E/DX2 ! ! D4 D(15,1,2,14) 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(15,1,6,5) 180.0 estimate D2E/DX2 ! ! D8 D(15,1,6,7) 0.0 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 0.0 estimate D2E/DX2 ! ! D10 D(1,2,3,13) 180.0 estimate D2E/DX2 ! ! D11 D(14,2,3,4) 180.0 estimate D2E/DX2 ! ! D12 D(14,2,3,13) 0.0 estimate D2E/DX2 ! ! D13 D(2,3,4,5) 0.0 estimate D2E/DX2 ! ! D14 D(2,3,4,12) 180.0 estimate D2E/DX2 ! ! D15 D(13,3,4,5) 180.0 estimate D2E/DX2 ! ! D16 D(13,3,4,12) 0.0 estimate D2E/DX2 ! ! D17 D(3,4,5,6) 0.0 estimate D2E/DX2 ! ! D18 D(3,4,5,11) 180.0 estimate D2E/DX2 ! ! D19 D(12,4,5,6) 180.0 estimate D2E/DX2 ! ! D20 D(12,4,5,11) 0.0 estimate D2E/DX2 ! ! D21 D(4,5,6,1) 0.0 estimate D2E/DX2 ! ! D22 D(4,5,6,7) 180.0 estimate D2E/DX2 ! ! D23 D(11,5,6,1) 180.0 estimate D2E/DX2 ! ! D24 D(11,5,6,7) 0.0 estimate D2E/DX2 ! ! D25 D(1,6,7,8) 0.0 estimate D2E/DX2 ! ! D26 D(5,6,7,8) 180.0 estimate D2E/DX2 ! ! D27 D(6,7,8,9) 180.0 estimate D2E/DX2 ! ! D28 D(7,8,9,10) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 74 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 1.407650 3 6 0 1.222229 0.000000 2.112391 4 6 0 2.443767 0.000000 1.407799 5 6 0 2.448180 0.000000 -0.000656 6 6 0 1.226818 0.000000 -0.697478 7 7 0 1.271056 0.000000 -2.174461 8 7 0 0.163615 0.000000 -2.739794 9 8 0 0.347903 0.000000 -4.174648 10 1 0 1.333792 0.000000 -4.412841 11 1 0 3.387000 0.000000 -0.550061 12 1 0 3.386340 0.000000 1.950606 13 1 0 1.222624 0.000000 3.200506 14 1 0 -0.942793 0.000000 1.950718 15 1 0 -0.936997 0.000000 -0.551297 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407650 0.000000 3 C 2.440500 1.410852 0.000000 4 C 2.820265 2.443767 1.410180 0.000000 5 C 2.448180 2.824342 2.442934 1.408462 0.000000 6 C 1.411226 2.436523 2.809873 2.431698 1.406160 7 N 2.518703 3.800935 4.287130 3.769328 2.472053 8 N 2.744675 4.150670 4.966323 4.733035 3.566807 9 O 4.189119 5.593128 6.347543 5.962915 4.672619 10 H 4.610007 5.971358 6.526186 5.925529 4.550740 11 H 3.431375 3.912084 3.431455 2.173224 1.087763 12 H 3.907961 3.429592 2.170150 1.087696 2.165079 13 H 3.426083 2.170056 1.088115 2.169099 3.427743 14 H 2.166601 1.088017 2.171050 3.429804 3.912360 15 H 1.087149 2.171506 3.428920 3.907381 3.429669 6 7 8 9 10 6 C 0.000000 7 N 1.477646 0.000000 8 N 2.302489 1.243393 0.000000 9 O 3.586531 2.202943 1.446640 0.000000 10 H 3.716903 2.239259 2.041666 1.014255 0.000000 11 H 2.165207 2.667564 3.896812 4.730089 4.374555 12 H 3.416999 4.635796 5.690853 6.837458 6.686285 13 H 3.897986 5.375185 6.033959 7.426845 7.614158 14 H 3.423471 4.681691 4.819236 6.259872 6.758529 15 H 2.168747 2.740467 2.449666 3.844429 4.479732 11 12 13 14 15 11 H 0.000000 12 H 2.500667 0.000000 13 H 4.330274 2.498783 0.000000 14 H 5.000100 4.329133 2.500200 0.000000 15 H 4.323998 4.995074 4.328971 2.502022 0.000000 Stoichiometry C6H6N2O Framework group CS[SG(C6H6N2O)] Deg. of freedom 27 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.355822 -1.136002 -0.000000 2 6 0 -1.715409 -1.500693 -0.000000 3 6 0 -2.712741 -0.502779 -0.000000 4 6 0 -2.348680 0.859596 0.000000 5 6 0 -0.989458 1.228758 0.000000 6 6 0 0.000000 0.229629 0.000000 7 7 0 1.415092 0.655012 0.000000 8 7 0 2.248036 -0.268152 -0.000000 9 8 0 3.586154 0.281583 0.000000 10 1 0 3.560792 1.295521 0.000000 11 1 0 -0.702040 2.277862 0.000000 12 1 0 -3.117154 1.629356 0.000000 13 1 0 -3.763806 -0.784305 -0.000000 14 1 0 -1.995677 -2.551993 -0.000000 15 1 0 0.419408 -1.898177 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1336712 0.9150624 0.7766302 Standard basis: 6-31G(d) (6D, 7F) There are 111 symmetry adapted cartesian basis functions of A' symmetry. There are 36 symmetry adapted cartesian basis functions of A" symmetry. There are 111 symmetry adapted basis functions of A' symmetry. There are 36 symmetry adapted basis functions of A" symmetry. 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 392.0848151323 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 147 RedAO= T EigKep= 5.09D-04 NBF= 111 36 NBsUse= 147 1.00D-06 EigRej= -1.00D+00 NBFU= 111 36 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A") (A') Virtual (A") (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A") (A') (A') (A") (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A") (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state of the initial guess is 1-A'. 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) = -416.888561924 A.U. after 16 cycles NFock= 16 Conv=0.32D-08 -V/T= 2.0104 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") Virtual (A") (A") (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.19417 -14.45261 -14.39365 -10.24189 -10.20993 Alpha occ. eigenvalues -- -10.20838 -10.20788 -10.20744 -10.20608 -1.10258 Alpha occ. eigenvalues -- -0.96877 -0.85969 -0.76770 -0.75530 -0.67082 Alpha occ. eigenvalues -- -0.61866 -0.59615 -0.54517 -0.50395 -0.47570 Alpha occ. eigenvalues -- -0.45322 -0.44751 -0.43866 -0.42528 -0.38697 Alpha occ. eigenvalues -- -0.37500 -0.36287 -0.35601 -0.31283 -0.27226 Alpha occ. eigenvalues -- -0.26236 -0.24867 Alpha virt. eigenvalues -- -0.06736 -0.01570 0.01742 0.05739 0.08909 Alpha virt. eigenvalues -- 0.11789 0.13563 0.15029 0.15088 0.17163 Alpha virt. eigenvalues -- 0.18097 0.22007 0.27453 0.28669 0.30392 Alpha virt. eigenvalues -- 0.33299 0.38288 0.47219 0.50326 0.51095 Alpha virt. eigenvalues -- 0.53094 0.53766 0.57571 0.57940 0.58645 Alpha virt. eigenvalues -- 0.59598 0.59738 0.61212 0.61836 0.63779 Alpha virt. eigenvalues -- 0.65549 0.68651 0.71468 0.71966 0.75155 Alpha virt. eigenvalues -- 0.75279 0.78195 0.81307 0.82440 0.82976 Alpha virt. eigenvalues -- 0.83786 0.86137 0.88892 0.90832 0.93232 Alpha virt. eigenvalues -- 0.93263 0.94865 0.98794 1.01837 1.05177 Alpha virt. eigenvalues -- 1.06946 1.11895 1.15285 1.15898 1.17910 Alpha virt. eigenvalues -- 1.23933 1.25417 1.30374 1.34237 1.39972 Alpha virt. eigenvalues -- 1.42110 1.42830 1.43388 1.46115 1.47579 Alpha virt. eigenvalues -- 1.49493 1.56868 1.59708 1.66784 1.76347 Alpha virt. eigenvalues -- 1.76458 1.77745 1.78633 1.86707 1.90951 Alpha virt. eigenvalues -- 1.91649 1.91827 1.95509 1.98947 2.02995 Alpha virt. eigenvalues -- 2.10072 2.11169 2.12362 2.14017 2.17440 Alpha virt. eigenvalues -- 2.25740 2.25750 2.27664 2.28549 2.35092 Alpha virt. eigenvalues -- 2.41675 2.46236 2.50385 2.51993 2.56895 Alpha virt. eigenvalues -- 2.61928 2.63113 2.66059 2.70060 2.71521 Alpha virt. eigenvalues -- 2.76339 2.82184 2.91535 2.97814 3.12234 Alpha virt. eigenvalues -- 3.36799 3.55281 3.71340 3.96572 4.06159 Alpha virt. eigenvalues -- 4.09821 4.12005 4.31195 4.35169 4.66711 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.032947 0.500923 -0.031179 -0.041259 -0.057598 0.471569 2 C 0.500923 4.895201 0.532497 -0.024829 -0.038812 -0.003634 3 C -0.031179 0.532497 4.860499 0.540303 -0.034007 -0.037209 4 C -0.041259 -0.024829 0.540303 4.873801 0.520025 -0.011389 5 C -0.057598 -0.038812 -0.034007 0.520025 4.959810 0.519161 6 C 0.471569 -0.003634 -0.037209 -0.011389 0.519161 4.699551 7 N -0.061811 0.004964 0.000034 0.003740 -0.053568 0.251113 8 N -0.010842 0.000227 0.000016 -0.000119 0.004294 -0.058813 9 O -0.000127 0.000000 0.000000 0.000000 -0.000149 0.004403 10 H 0.000162 -0.000001 0.000000 -0.000001 -0.000061 0.000828 11 H 0.007351 -0.000083 0.004666 -0.043656 0.348306 -0.040174 12 H 0.000550 0.004323 -0.040899 0.360773 -0.039059 0.003602 13 H 0.004479 -0.041723 0.360848 -0.041405 0.004379 0.000485 14 H -0.036823 0.358843 -0.040824 0.004151 0.000725 0.002915 15 H 0.359319 -0.044476 0.004239 0.000173 0.005421 -0.041533 7 8 9 10 11 12 1 C -0.061811 -0.010842 -0.000127 0.000162 0.007351 0.000550 2 C 0.004964 0.000227 0.000000 -0.000001 -0.000083 0.004323 3 C 0.000034 0.000016 0.000000 0.000000 0.004666 -0.040899 4 C 0.003740 -0.000119 0.000000 -0.000001 -0.043656 0.360773 5 C -0.053568 0.004294 -0.000149 -0.000061 0.348306 -0.039059 6 C 0.251113 -0.058813 0.004403 0.000828 -0.040174 0.003602 7 N 6.975528 0.257914 -0.086321 0.023740 0.000387 -0.000080 8 N 0.257914 6.591442 0.112230 -0.010066 -0.000063 0.000001 9 O -0.086321 0.112230 8.272345 0.182820 -0.000027 -0.000000 10 H 0.023740 -0.010066 0.182820 0.417387 0.000081 -0.000000 11 H 0.000387 -0.000063 -0.000027 0.000081 0.579966 -0.005284 12 H -0.000080 0.000001 -0.000000 -0.000000 -0.005284 0.579023 13 H 0.000003 0.000000 -0.000000 0.000000 -0.000140 -0.004977 14 H -0.000091 0.000001 -0.000000 0.000000 0.000014 -0.000167 15 H -0.015298 0.017678 -0.000443 0.000068 -0.000095 0.000012 13 14 15 1 C 0.004479 -0.036823 0.359319 2 C -0.041723 0.358843 -0.044476 3 C 0.360848 -0.040824 0.004239 4 C -0.041405 0.004151 0.000173 5 C 0.004379 0.000725 0.005421 6 C 0.000485 0.002915 -0.041533 7 N 0.000003 -0.000091 -0.015298 8 N 0.000000 0.000001 0.017678 9 O -0.000000 -0.000000 -0.000443 10 H 0.000000 0.000000 0.000068 11 H -0.000140 0.000014 -0.000095 12 H -0.004977 -0.000167 0.000012 13 H 0.583015 -0.004844 -0.000135 14 H -0.004844 0.576658 -0.004288 15 H -0.000135 -0.004288 0.550075 Mulliken charges: 1 1 C -0.137661 2 C -0.143422 3 C -0.118986 4 C -0.140307 5 C -0.138867 6 C 0.239125 7 N -0.300252 8 N 0.096100 9 O -0.484732 10 H 0.385043 11 H 0.148750 12 H 0.142181 13 H 0.140015 14 H 0.143730 15 H 0.169284 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.031623 2 C 0.000308 3 C 0.021029 4 C 0.001874 5 C 0.009883 6 C 0.239125 7 N -0.300252 8 N 0.096100 9 O -0.099690 Electronic spatial extent (au): = 1382.5091 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.4787 Y= 0.9715 Z= -0.0000 Tot= 2.6623 Quadrupole moment (field-independent basis, Debye-Ang): XX= -50.6704 YY= -44.9132 ZZ= -53.9659 XY= 5.1250 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.8206 YY= 4.9366 ZZ= -4.1161 XY= 5.1250 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -16.5368 YYY= 2.6883 ZZZ= 0.0000 XYY= 6.8624 XXY= 21.1271 XXZ= 0.0000 XZZ= 11.5968 YZZ= 1.2764 YYZ= -0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1360.5584 YYYY= -302.7205 ZZZZ= -51.6599 XXXY= 35.5027 XXXZ= -0.0000 YYYX= -33.6561 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -235.7869 XXZZ= -251.0436 YYZZ= -69.6701 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= -16.6299 N-N= 3.920848151323D+02 E-N=-1.754343418393D+03 KE= 4.125905105437D+02 Symmetry A' KE= 3.982300556916D+02 Symmetry A" KE= 1.436045485203D+01 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 0.005071030 -0.000000000 0.012656285 2 6 0.010513511 -0.000000000 -0.008490604 3 6 0.001831813 -0.000000000 -0.010393457 4 6 -0.011308143 0.000000000 -0.004875471 5 6 -0.005453449 0.000000000 0.003533981 6 6 -0.010875934 0.000000000 -0.016932494 7 7 -0.002508863 0.000000000 0.022342048 8 7 0.029896175 -0.000000000 -0.029450510 9 8 0.004146750 -0.000000000 0.015336704 10 1 -0.021524953 0.000000000 0.019482066 11 1 -0.002243339 0.000000000 -0.000612877 12 1 -0.000997496 0.000000000 -0.000889563 13 1 0.000098551 -0.000000000 -0.001297758 14 1 0.001025883 -0.000000000 -0.000967453 15 1 0.002328466 -0.000000000 0.000559102 ------------------------------------------------------------------- Cartesian Forces: Max 0.029896175 RMS 0.009952376 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.036748803 RMS 0.008793909 Search for a local minimum. Step number 1 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00665 0.00678 0.01738 0.01949 0.01952 Eigenvalues --- 0.01961 0.01965 0.01966 0.01971 0.01986 Eigenvalues --- 0.01994 0.03366 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22000 0.22000 Eigenvalues --- 0.23489 0.25000 0.25000 0.25000 0.34841 Eigenvalues --- 0.35031 0.35043 0.35072 0.35080 0.35144 Eigenvalues --- 0.38688 0.40276 0.40448 0.43878 0.43993 Eigenvalues --- 0.44311 0.44439 0.45267 0.85727 RFO step: Lambda=-1.46241603D-02 EMin= 6.64678221D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.06098480 RMS(Int)= 0.00230825 Iteration 2 RMS(Cart)= 0.00208034 RMS(Int)= 0.00000436 Iteration 3 RMS(Cart)= 0.00000592 RMS(Int)= 0.00000292 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000292 ClnCor: largest displacement from symmetrization is 4.92D-09 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66007 -0.01437 0.00000 -0.03127 -0.03127 2.62880 R2 2.66683 -0.00870 0.00000 -0.01900 -0.01900 2.64783 R3 2.05441 -0.00229 0.00000 -0.00626 -0.00626 2.04816 R4 2.66612 -0.01076 0.00000 -0.02387 -0.02387 2.64226 R5 2.05605 -0.00137 0.00000 -0.00376 -0.00376 2.05230 R6 2.66485 -0.01336 0.00000 -0.02963 -0.02963 2.63523 R7 2.05624 -0.00130 0.00000 -0.00356 -0.00356 2.05268 R8 2.66161 -0.01254 0.00000 -0.02752 -0.02752 2.63409 R9 2.05545 -0.00131 0.00000 -0.00358 -0.00358 2.05187 R10 2.65726 -0.01214 0.00000 -0.02621 -0.02621 2.63104 R11 2.05558 -0.00163 0.00000 -0.00445 -0.00445 2.05112 R12 2.79235 -0.02740 0.00000 -0.07547 -0.07547 2.71687 R13 2.34967 -0.01359 0.00000 -0.01559 -0.01559 2.33408 R14 2.73375 -0.03675 0.00000 -0.09153 -0.09153 2.64223 R15 1.91667 -0.02550 0.00000 -0.05456 -0.05456 1.86210 A1 2.08775 -0.00162 0.00000 -0.00626 -0.00627 2.08148 A2 2.10262 0.00153 0.00000 0.00724 0.00725 2.10986 A3 2.09282 0.00009 0.00000 -0.00098 -0.00098 2.09184 A4 2.09383 0.00114 0.00000 0.00479 0.00479 2.09863 A5 2.09340 -0.00090 0.00000 -0.00432 -0.00432 2.08908 A6 2.09595 -0.00023 0.00000 -0.00047 -0.00048 2.09548 A7 2.09536 0.00004 0.00000 -0.00051 -0.00050 2.09486 A8 2.09420 0.00008 0.00000 0.00084 0.00083 2.09503 A9 2.09362 -0.00012 0.00000 -0.00033 -0.00033 2.09329 A10 2.09712 0.00008 0.00000 -0.00020 -0.00020 2.09692 A11 2.09591 0.00024 0.00000 0.00171 0.00170 2.09761 A12 2.09016 -0.00032 0.00000 -0.00151 -0.00151 2.08865 A13 2.08613 -0.00006 0.00000 -0.00011 -0.00011 2.08602 A14 2.10340 0.00174 0.00000 0.00983 0.00984 2.11324 A15 2.09365 -0.00168 0.00000 -0.00973 -0.00973 2.08393 A16 2.10617 0.00043 0.00000 0.00229 0.00228 2.10845 A17 2.11769 0.01179 0.00000 0.04422 0.04422 2.16192 A18 2.05932 -0.01222 0.00000 -0.04651 -0.04650 2.01282 A19 2.01285 -0.00625 0.00000 -0.02360 -0.02360 1.98925 A20 1.91506 0.00839 0.00000 0.03169 0.03169 1.94675 A21 1.93559 -0.02661 0.00000 -0.15237 -0.15237 1.78322 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D8 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D10 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D11 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D12 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D13 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D17 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D18 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D21 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D22 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D23 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D24 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 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 0.036749 0.000450 NO RMS Force 0.008794 0.000300 NO Maximum Displacement 0.382683 0.001800 NO RMS Displacement 0.060754 0.001200 NO Predicted change in Energy=-7.683953D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.009412 0.000000 -0.008896 2 6 0 0.007561 0.000000 1.382103 3 6 0 1.223987 0.000000 2.071545 4 6 0 2.426400 -0.000000 1.365258 5 6 0 2.419474 -0.000000 -0.028625 6 6 0 1.204534 -0.000000 -0.708617 7 7 0 1.302559 -0.000000 -2.142980 8 7 0 0.210830 0.000000 -2.720658 9 8 0 0.365342 -0.000000 -4.110300 10 1 0 1.345633 -0.000000 -4.210333 11 1 0 3.346276 -0.000000 -0.593555 12 1 0 3.372494 -0.000000 1.898053 13 1 0 1.233330 0.000000 3.157738 14 1 0 -0.929208 0.000000 1.931579 15 1 0 -0.946267 0.000000 -0.553879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391103 0.000000 3 C 2.418576 1.398221 0.000000 4 C 2.796690 2.418898 1.394503 0.000000 5 C 2.428965 2.794186 2.416589 1.393900 0.000000 6 C 1.401169 2.409120 2.780231 2.407055 1.392289 7 N 2.505111 3.755427 4.215258 3.683850 2.391234 8 N 2.720691 4.107793 4.898132 4.647952 3.482118 9 O 4.118490 5.504044 6.241193 5.850615 4.569413 10 H 4.414547 5.750286 6.283057 5.679373 4.317386 11 H 3.406239 3.879465 3.406886 2.164052 1.085407 12 H 3.882491 3.404259 2.155501 1.085802 2.149496 13 H 3.401761 2.157635 1.086233 2.153231 3.399977 14 H 2.147432 1.086029 2.157739 3.403060 3.880214 15 H 1.083838 2.158197 3.406296 3.880460 3.406480 6 7 8 9 10 6 C 0.000000 7 N 1.437708 0.000000 8 N 2.244048 1.235144 0.000000 9 O 3.503668 2.179157 1.398206 0.000000 10 H 3.504558 2.067802 1.872674 0.985381 0.000000 11 H 2.144831 2.564664 3.788877 4.610148 4.133239 12 H 3.390395 4.540328 5.597196 6.718874 6.435880 13 H 3.866463 5.301170 5.966661 7.319685 7.368928 14 H 3.394627 4.645730 4.789884 6.179010 6.549655 15 H 2.156361 2.753627 2.456381 3.790574 4.315375 11 12 13 14 15 11 H 0.000000 12 H 2.491745 0.000000 13 H 4.305432 2.482505 0.000000 14 H 4.965487 4.301832 2.485967 0.000000 15 H 4.292727 4.966253 4.304270 2.485516 0.000000 Stoichiometry C6H6N2O Framework group CS[SG(C6H6N2O)] Deg. of freedom 27 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.248731 -1.171148 -0.000000 2 6 0 -1.563766 -1.624851 -0.000000 3 6 0 -2.623451 -0.712660 -0.000000 4 6 0 -2.364646 0.657616 -0.000000 5 6 0 -1.050288 1.121750 -0.000000 6 6 0 0.000000 0.207768 0.000000 7 7 0 1.317023 0.784357 0.000000 8 7 0 2.229402 -0.048197 0.000000 9 8 0 3.485259 0.566461 0.000000 10 1 0 3.248416 1.522955 0.000000 11 1 0 -0.831477 2.184873 -0.000000 12 1 0 -3.185604 1.368245 -0.000000 13 1 0 -3.649006 -1.070626 -0.000000 14 1 0 -1.764665 -2.692136 -0.000000 15 1 0 0.580580 -1.868964 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2265887 0.9490036 0.8031702 Standard basis: 6-31G(d) (6D, 7F) There are 111 symmetry adapted cartesian basis functions of A' symmetry. There are 36 symmetry adapted cartesian basis functions of A" symmetry. There are 111 symmetry adapted basis functions of A' symmetry. There are 36 symmetry adapted basis functions of A" symmetry. 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 397.9783896600 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 147 RedAO= T EigKep= 4.66D-04 NBF= 111 36 NBsUse= 147 1.00D-06 EigRej= -1.00D+00 NBFU= 111 36 Initial guess from the checkpoint file: "/scratch/webmo-13362/586491/Gau-13831.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999106 -0.000000 -0.000000 -0.042271 Ang= -4.85 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") Virtual (A") (A") (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 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) = -416.895803634 A.U. after 13 cycles NFock= 13 Conv=0.46D-08 -V/T= 2.0093 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 -0.001438592 0.000000000 0.002713241 2 6 0.000112806 -0.000000000 -0.000997476 3 6 0.000885307 0.000000000 0.001360702 4 6 0.001034573 0.000000000 0.001129215 5 6 0.002523810 0.000000000 0.003220552 6 6 -0.000489292 -0.000000000 -0.010770263 7 7 0.003080700 0.000000000 0.007653481 8 7 -0.010550032 -0.000000000 -0.016922444 9 8 0.005240614 0.000000000 0.018903137 10 1 0.000078079 -0.000000000 -0.005862146 11 1 -0.000560613 -0.000000000 -0.000822333 12 1 0.000281394 0.000000000 0.000380991 13 1 -0.000119189 0.000000000 0.000233552 14 1 -0.000319927 0.000000000 0.000116931 15 1 0.000240362 -0.000000000 -0.000337140 ------------------------------------------------------------------- Cartesian Forces: Max 0.018903137 RMS 0.004795536 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012373102 RMS 0.002848750 Search for a local minimum. Step number 2 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -7.24D-03 DEPred=-7.68D-03 R= 9.42D-01 TightC=F SS= 1.41D+00 RLast= 2.26D-01 DXNew= 5.0454D-01 6.7654D-01 Trust test= 9.42D-01 RLast= 2.26D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00665 0.00678 0.01737 0.01949 0.01952 Eigenvalues --- 0.01961 0.01965 0.01966 0.01971 0.01986 Eigenvalues --- 0.01993 0.03366 0.15921 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.18894 0.21812 0.22003 Eigenvalues --- 0.23026 0.23663 0.25000 0.27476 0.31780 Eigenvalues --- 0.35034 0.35049 0.35072 0.35092 0.35145 Eigenvalues --- 0.36294 0.40220 0.40382 0.43936 0.44051 Eigenvalues --- 0.44306 0.44913 0.48089 0.87333 RFO step: Lambda=-1.67574387D-03 EMin= 6.64678221D-03 Quartic linear search produced a step of -0.04893. Iteration 1 RMS(Cart)= 0.03153979 RMS(Int)= 0.00057677 Iteration 2 RMS(Cart)= 0.00080245 RMS(Int)= 0.00000169 Iteration 3 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000167 ClnCor: largest displacement from symmetrization is 1.80D-09 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62880 0.00070 0.00153 -0.00403 -0.00250 2.62630 R2 2.64783 0.00186 0.00093 0.00083 0.00176 2.64959 R3 2.04816 -0.00004 0.00031 -0.00120 -0.00089 2.04727 R4 2.64226 0.00167 0.00117 -0.00075 0.00042 2.64267 R5 2.05230 0.00034 0.00018 0.00025 0.00043 2.05273 R6 2.63523 0.00024 0.00145 -0.00474 -0.00329 2.63194 R7 2.05268 0.00023 0.00017 0.00001 0.00018 2.05286 R8 2.63409 0.00154 0.00135 -0.00138 -0.00003 2.63405 R9 2.05187 0.00043 0.00018 0.00054 0.00071 2.05258 R10 2.63104 0.00455 0.00128 0.00533 0.00661 2.63766 R11 2.05112 -0.00005 0.00022 -0.00092 -0.00070 2.05042 R12 2.71687 -0.00391 0.00369 -0.02383 -0.02014 2.69674 R13 2.33408 0.00644 0.00076 0.00446 0.00523 2.33931 R14 2.64223 -0.01237 0.00448 -0.04624 -0.04176 2.60047 R15 1.86210 0.00067 0.00267 -0.00805 -0.00538 1.85672 A1 2.08148 0.00028 0.00031 -0.00011 0.00020 2.08169 A2 2.10986 0.00028 -0.00035 0.00329 0.00294 2.11280 A3 2.09184 -0.00056 0.00005 -0.00318 -0.00314 2.08870 A4 2.09863 0.00138 -0.00023 0.00595 0.00571 2.10434 A5 2.08908 -0.00075 0.00021 -0.00370 -0.00348 2.08559 A6 2.09548 -0.00063 0.00002 -0.00225 -0.00223 2.09325 A7 2.09486 -0.00027 0.00002 -0.00205 -0.00203 2.09283 A8 2.09503 0.00001 -0.00004 0.00040 0.00036 2.09539 A9 2.09329 0.00026 0.00002 0.00166 0.00167 2.09497 A10 2.09692 -0.00068 0.00001 -0.00315 -0.00314 2.09378 A11 2.09761 0.00014 -0.00008 0.00070 0.00061 2.09823 A12 2.08865 0.00054 0.00007 0.00245 0.00253 2.09118 A13 2.08602 0.00171 0.00001 0.00772 0.00773 2.09375 A14 2.11324 0.00017 -0.00048 0.00392 0.00344 2.11668 A15 2.08393 -0.00187 0.00048 -0.01165 -0.01117 2.07276 A16 2.10845 -0.00242 -0.00011 -0.00836 -0.00847 2.09998 A17 2.16192 0.00326 -0.00216 0.02001 0.01784 2.17976 A18 2.01282 -0.00085 0.00228 -0.01165 -0.00938 2.00344 A19 1.98925 0.00923 0.00116 0.03069 0.03185 2.02110 A20 1.94675 -0.00693 -0.00155 -0.02057 -0.02212 1.92463 A21 1.78322 0.01084 0.00746 0.03587 0.04333 1.82655 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D5 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D10 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D22 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D23 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D24 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 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 0.012373 0.000450 NO RMS Force 0.002849 0.000300 NO Maximum Displacement 0.119247 0.001800 NO RMS Displacement 0.031354 0.001200 NO Predicted change in Energy=-8.640611D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.029139 0.000000 0.006911 2 6 0 0.009699 0.000000 1.396147 3 6 0 1.233177 0.000000 2.073450 4 6 0 2.425486 0.000000 1.353599 5 6 0 2.397353 0.000000 -0.039999 6 6 0 1.174292 -0.000000 -0.712564 7 7 0 1.274280 -0.000000 -2.136110 8 7 0 0.200259 -0.000000 -2.751659 9 8 0 0.428445 -0.000000 -4.108718 10 1 0 1.407075 -0.000000 -4.196209 11 1 0 3.313143 0.000000 -0.621923 12 1 0 3.378594 0.000000 1.874531 13 1 0 1.253815 0.000000 3.159582 14 1 0 -0.920456 0.000000 1.957187 15 1 0 -0.972489 -0.000000 -0.525792 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389778 0.000000 3 C 2.421575 1.398442 0.000000 4 C 2.799777 2.416161 1.392761 0.000000 5 C 2.426946 2.786289 2.412876 1.393882 0.000000 6 C 1.402102 2.408929 2.786636 2.415474 1.395787 7 N 2.508274 3.751800 4.209760 3.674690 2.378019 8 N 2.768092 4.152181 4.934430 4.669559 3.490032 9 O 4.140988 5.520768 6.234324 5.815933 4.520075 10 H 4.441725 5.764295 6.272070 5.642475 4.272556 11 H 3.400924 3.871091 3.404599 2.165784 1.085038 12 H 3.885956 3.402691 2.154619 1.086179 2.151339 13 H 3.403719 2.158131 1.086328 2.152763 3.397793 14 H 2.144300 1.086257 2.156769 3.399948 3.872545 15 H 1.083366 2.158366 3.408963 3.883085 3.404678 6 7 8 9 10 6 C 0.000000 7 N 1.427053 0.000000 8 N 2.259790 1.237910 0.000000 9 O 3.477089 2.146304 1.376109 0.000000 10 H 3.491413 2.064374 1.882319 0.982533 0.000000 11 H 2.140771 2.539631 3.771714 4.525398 4.050755 12 H 3.398824 4.529169 5.612793 6.671030 6.382849 13 H 3.872963 5.295732 6.004395 7.315013 7.357387 14 H 3.393455 4.644561 4.840376 6.214076 6.578881 15 H 2.154891 2.764253 2.515914 3.847073 4.374275 11 12 13 14 15 11 H 0.000000 12 H 2.497311 0.000000 13 H 4.305881 2.483153 0.000000 14 H 4.957335 4.299845 2.484594 0.000000 15 H 4.286711 4.969254 4.305626 2.483524 0.000000 Stoichiometry C6H6N2O Framework group CS[SG(C6H6N2O)] Deg. of freedom 27 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.181183 -1.208442 0.000000 2 6 0 -1.471147 -1.725624 0.000000 3 6 0 -2.579370 -0.872700 -0.000000 4 6 0 -2.393417 0.507592 -0.000000 5 6 0 -1.103711 1.036331 -0.000000 6 6 0 0.000000 0.181904 -0.000000 7 7 0 1.266198 0.840101 -0.000000 8 7 0 2.258295 0.099718 0.000000 9 8 0 3.412483 0.849068 0.000000 10 1 0 3.103327 1.781695 -0.000000 11 1 0 -0.934260 2.108056 -0.000000 12 1 0 -3.250595 1.174699 -0.000000 13 1 0 -3.584019 -1.285967 -0.000000 14 1 0 -1.615722 -2.802217 0.000000 15 1 0 0.682912 -1.861912 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2530078 0.9482254 0.8032331 Standard basis: 6-31G(d) (6D, 7F) There are 111 symmetry adapted cartesian basis functions of A' symmetry. There are 36 symmetry adapted cartesian basis functions of A" symmetry. There are 111 symmetry adapted basis functions of A' symmetry. There are 36 symmetry adapted basis functions of A" symmetry. 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 398.3899314094 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 147 RedAO= T EigKep= 4.65D-04 NBF= 111 36 NBsUse= 147 1.00D-06 EigRej= -1.00D+00 NBFU= 111 36 Initial guess from the checkpoint file: "/scratch/webmo-13362/586491/Gau-13831.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999428 -0.000000 -0.000000 -0.033812 Ang= -3.88 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") Virtual (A") (A") (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 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) = -416.896643554 A.U. after 12 cycles NFock= 12 Conv=0.65D-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 -0.000468407 -0.000000000 -0.000081877 2 6 -0.001350546 -0.000000000 0.000648263 3 6 -0.000432314 0.000000000 0.001530185 4 6 0.001921563 0.000000000 -0.000164319 5 6 0.001591466 0.000000000 0.001966322 6 6 0.000475541 -0.000000000 -0.005255312 7 7 0.004388050 0.000000000 0.008487876 8 7 -0.002211301 -0.000000000 -0.008024154 9 8 -0.006015809 -0.000000000 0.002353139 10 1 0.002954963 0.000000000 -0.001047141 11 1 0.000059104 -0.000000000 -0.000420245 12 1 0.000157446 0.000000000 0.000044089 13 1 -0.000220895 -0.000000000 0.000135074 14 1 -0.000230767 -0.000000000 0.000186963 15 1 -0.000618095 -0.000000000 -0.000358865 ------------------------------------------------------------------- Cartesian Forces: Max 0.008487876 RMS 0.002384981 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008736494 RMS 0.001707956 Search for a local minimum. Step number 3 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -8.40D-04 DEPred=-8.64D-04 R= 9.72D-01 TightC=F SS= 1.41D+00 RLast= 8.01D-02 DXNew= 8.4853D-01 2.4035D-01 Trust test= 9.72D-01 RLast= 8.01D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00665 0.00678 0.01734 0.01949 0.01952 Eigenvalues --- 0.01961 0.01965 0.01966 0.01971 0.01986 Eigenvalues --- 0.01993 0.03366 0.14622 0.16000 0.16000 Eigenvalues --- 0.16000 0.16005 0.16760 0.20183 0.22004 Eigenvalues --- 0.22213 0.23831 0.25645 0.28890 0.34900 Eigenvalues --- 0.35034 0.35049 0.35082 0.35096 0.35328 Eigenvalues --- 0.40174 0.40306 0.41743 0.44035 0.44229 Eigenvalues --- 0.44567 0.45057 0.48997 0.88703 RFO step: Lambda=-4.64211308D-04 EMin= 6.64678221D-03 Quartic linear search produced a step of -0.02693. Iteration 1 RMS(Cart)= 0.01389092 RMS(Int)= 0.00019053 Iteration 2 RMS(Cart)= 0.00017382 RMS(Int)= 0.00000074 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000074 ClnCor: largest displacement from symmetrization is 5.29D-10 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62630 0.00138 0.00007 0.00128 0.00134 2.62765 R2 2.64959 0.00168 -0.00005 0.00360 0.00355 2.65314 R3 2.04727 0.00071 0.00002 0.00149 0.00152 2.04878 R4 2.64267 0.00138 -0.00001 0.00239 0.00238 2.64505 R5 2.05273 0.00029 -0.00001 0.00081 0.00080 2.05353 R6 2.63194 0.00223 0.00009 0.00302 0.00310 2.63504 R7 2.05286 0.00013 -0.00000 0.00030 0.00030 2.05316 R8 2.63405 0.00100 0.00000 0.00139 0.00139 2.63544 R9 2.05258 0.00016 -0.00002 0.00053 0.00052 2.05310 R10 2.63766 0.00280 -0.00018 0.00716 0.00698 2.64464 R11 2.05042 0.00028 0.00002 0.00041 0.00043 2.05086 R12 2.69674 -0.00183 0.00054 -0.01298 -0.01244 2.68430 R13 2.33931 0.00792 -0.00014 0.00984 0.00970 2.34901 R14 2.60047 -0.00180 0.00112 -0.01911 -0.01799 2.58248 R15 1.85672 0.00304 0.00014 0.00325 0.00339 1.86011 A1 2.08169 0.00052 -0.00001 0.00197 0.00196 2.08365 A2 2.11280 -0.00025 -0.00008 0.00007 -0.00001 2.11279 A3 2.08870 -0.00027 0.00008 -0.00203 -0.00195 2.08675 A4 2.10434 -0.00005 -0.00015 0.00133 0.00117 2.10551 A5 2.08559 0.00007 0.00009 -0.00065 -0.00056 2.08504 A6 2.09325 -0.00002 0.00006 -0.00067 -0.00061 2.09264 A7 2.09283 0.00007 0.00005 -0.00045 -0.00040 2.09243 A8 2.09539 -0.00026 -0.00001 -0.00130 -0.00131 2.09408 A9 2.09497 0.00020 -0.00005 0.00176 0.00171 2.09668 A10 2.09378 -0.00013 0.00008 -0.00146 -0.00138 2.09240 A11 2.09823 0.00011 -0.00002 0.00073 0.00071 2.09894 A12 2.09118 0.00003 -0.00007 0.00073 0.00067 2.09185 A13 2.09375 0.00034 -0.00021 0.00380 0.00359 2.09734 A14 2.11668 0.00016 -0.00009 0.00247 0.00238 2.11905 A15 2.07276 -0.00050 0.00030 -0.00627 -0.00597 2.06679 A16 2.09998 -0.00074 0.00023 -0.00517 -0.00494 2.09504 A17 2.17976 -0.00127 -0.00048 0.00161 0.00113 2.18089 A18 2.00344 0.00201 0.00025 0.00356 0.00381 2.00725 A19 2.02110 -0.00124 -0.00086 0.00383 0.00297 2.02407 A20 1.92463 0.00874 0.00060 0.02770 0.02829 1.95292 A21 1.82655 0.00145 -0.00117 0.01658 0.01541 1.84196 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D4 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D9 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D10 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D12 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D14 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D17 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D19 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D20 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 D21 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D24 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 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 0.008736 0.000450 NO RMS Force 0.001708 0.000300 NO Maximum Displacement 0.068007 0.001800 NO RMS Displacement 0.013874 0.001200 NO Predicted change in Energy=-2.329667D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.024025 -0.000000 0.004522 2 6 0 0.009871 -0.000000 1.394599 3 6 0 1.231222 0.000000 2.078310 4 6 0 2.428052 0.000000 1.362796 5 6 0 2.404032 0.000000 -0.031613 6 6 0 1.182176 0.000000 -0.713977 7 7 0 1.285586 -0.000000 -2.130678 8 7 0 0.210660 -0.000000 -2.754929 9 8 0 0.406780 -0.000000 -4.107372 10 1 0 1.383161 -0.000000 -4.232196 11 1 0 3.320355 0.000000 -0.613125 12 1 0 3.379503 0.000000 1.887313 13 1 0 1.245288 0.000000 3.164705 14 1 0 -0.922956 -0.000000 1.952013 15 1 0 -0.966170 -0.000000 -0.531933 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390490 0.000000 3 C 2.424095 1.399699 0.000000 4 C 2.803139 2.418390 1.394404 0.000000 5 C 2.428325 2.786770 2.413971 1.394616 0.000000 6 C 1.403981 2.412549 2.792718 2.421816 1.399483 7 N 2.504827 3.749004 4.209339 3.675540 2.378444 8 N 2.769413 4.154383 4.939812 4.676803 3.496760 9 O 4.134400 5.516269 6.240382 5.831662 4.538813 10 H 4.464298 5.791956 6.312335 5.691725 4.322856 11 H 3.400936 3.871726 3.407095 2.168056 1.085267 12 H 3.889589 3.405464 2.156755 1.086452 2.152631 13 H 3.405570 2.158594 1.086487 2.155413 3.399873 14 H 2.144947 1.086681 2.157877 3.402415 3.873450 15 H 1.084169 2.159671 3.412022 3.887253 3.407137 6 7 8 9 10 6 C 0.000000 7 N 1.420470 0.000000 8 N 2.260382 1.243043 0.000000 9 O 3.480857 2.163243 1.366589 0.000000 10 H 3.523955 2.103782 1.886022 0.984327 0.000000 11 H 2.140556 2.538357 3.775915 4.549581 4.104924 12 H 3.405137 4.530865 5.620674 6.691288 6.436907 13 H 3.879196 5.295537 6.009369 7.320260 7.398186 14 H 3.396923 4.641770 4.841527 6.203575 6.600198 15 H 2.156045 2.761592 2.515281 3.829981 4.383070 11 12 13 14 15 11 H 0.000000 12 H 2.501137 0.000000 13 H 4.310209 2.487289 0.000000 14 H 4.958389 4.302946 2.484331 0.000000 15 H 4.287294 4.973693 4.307630 2.484321 0.000000 Stoichiometry C6H6N2O Framework group CS[SG(C6H6N2O)] Deg. of freedom 27 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.177653 -1.203484 -0.000000 2 6 0 -1.465846 -1.726954 -0.000000 3 6 0 -2.580034 -0.879757 -0.000000 4 6 0 -2.401381 0.503154 -0.000000 5 6 0 -1.113155 1.037408 -0.000000 6 6 0 0.000000 0.189211 0.000000 7 7 0 1.257831 0.849208 0.000000 8 7 0 2.259082 0.112559 0.000000 9 8 0 3.421005 0.831935 0.000000 10 1 0 3.145953 1.777052 0.000000 11 1 0 -0.945475 2.109643 -0.000000 12 1 0 -3.261920 1.166367 -0.000000 13 1 0 -3.581848 -1.300261 -0.000000 14 1 0 -1.604845 -2.804709 -0.000000 15 1 0 0.690121 -1.853401 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2489006 0.9458587 0.8014385 Standard basis: 6-31G(d) (6D, 7F) There are 111 symmetry adapted cartesian basis functions of A' symmetry. There are 36 symmetry adapted cartesian basis functions of A" symmetry. There are 111 symmetry adapted basis functions of A' symmetry. There are 36 symmetry adapted basis functions of A" symmetry. 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 398.0804531035 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 147 RedAO= T EigKep= 4.68D-04 NBF= 111 36 NBsUse= 147 1.00D-06 EigRej= -1.00D+00 NBFU= 111 36 Initial guess from the checkpoint file: "/scratch/webmo-13362/586491/Gau-13831.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 -0.000318 Ang= -0.04 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") Virtual (A") (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 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) = -416.896792699 A.U. after 11 cycles NFock= 11 Conv=0.96D-08 -V/T= 2.0093 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 -0.000023670 -0.000000000 -0.000385757 2 6 -0.000594906 -0.000000000 0.000529052 3 6 -0.000424395 -0.000000000 0.000311207 4 6 0.000484953 0.000000000 -0.000568796 5 6 -0.000114066 0.000000000 0.000403656 6 6 0.000272125 0.000000000 0.000378275 7 7 0.001904987 0.000000000 -0.004013003 8 7 -0.003656862 -0.000000000 0.002813745 9 8 -0.000012655 0.000000000 0.000884664 10 1 0.002170366 0.000000000 -0.000286418 11 1 0.000212387 0.000000000 -0.000011340 12 1 -0.000036040 -0.000000000 -0.000097447 13 1 -0.000049479 -0.000000000 0.000000978 14 1 0.000024104 0.000000000 0.000048291 15 1 -0.000156852 -0.000000000 -0.000007107 ------------------------------------------------------------------- Cartesian Forces: Max 0.004013003 RMS 0.001040259 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005717160 RMS 0.000889935 Search for a local minimum. Step number 4 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.49D-04 DEPred=-2.33D-04 R= 6.40D-01 TightC=F SS= 1.41D+00 RLast= 4.27D-02 DXNew= 8.4853D-01 1.2820D-01 Trust test= 6.40D-01 RLast= 4.27D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00665 0.00678 0.01732 0.01949 0.01952 Eigenvalues --- 0.01961 0.01965 0.01966 0.01971 0.01986 Eigenvalues --- 0.01993 0.03366 0.14359 0.16000 0.16000 Eigenvalues --- 0.16000 0.16008 0.16741 0.20736 0.22013 Eigenvalues --- 0.22174 0.25093 0.25343 0.31642 0.35034 Eigenvalues --- 0.35048 0.35078 0.35098 0.35168 0.35629 Eigenvalues --- 0.40241 0.40447 0.43896 0.44108 0.44230 Eigenvalues --- 0.45240 0.46445 0.50330 0.88122 RFO step: Lambda=-7.27627977D-05 EMin= 6.64678221D-03 Quartic linear search produced a step of -0.26345. Iteration 1 RMS(Cart)= 0.00553808 RMS(Int)= 0.00001961 Iteration 2 RMS(Cart)= 0.00002743 RMS(Int)= 0.00000023 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000023 ClnCor: largest displacement from symmetrization is 7.94D-10 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62765 0.00039 -0.00035 0.00134 0.00099 2.62864 R2 2.65314 0.00050 -0.00094 0.00212 0.00119 2.65432 R3 2.04878 0.00014 -0.00040 0.00092 0.00052 2.04930 R4 2.64505 0.00006 -0.00063 0.00108 0.00045 2.64550 R5 2.05353 0.00000 -0.00021 0.00030 0.00009 2.05362 R6 2.63504 0.00081 -0.00082 0.00270 0.00188 2.63692 R7 2.05316 0.00000 -0.00008 0.00011 0.00004 2.05320 R8 2.63544 -0.00018 -0.00037 0.00029 -0.00008 2.63536 R9 2.05310 -0.00008 -0.00014 0.00001 -0.00012 2.05298 R10 2.64464 0.00002 -0.00184 0.00244 0.00060 2.64524 R11 2.05086 0.00019 -0.00011 0.00058 0.00046 2.05132 R12 2.68430 0.00063 0.00328 -0.00241 0.00087 2.68517 R13 2.34901 -0.00042 -0.00256 0.00319 0.00064 2.34965 R14 2.58248 -0.00028 0.00474 -0.00526 -0.00052 2.58195 R15 1.86011 0.00219 -0.00089 0.00507 0.00417 1.86428 A1 2.08365 0.00024 -0.00052 0.00158 0.00106 2.08471 A2 2.11279 -0.00020 0.00000 -0.00089 -0.00088 2.11190 A3 2.08675 -0.00005 0.00051 -0.00069 -0.00017 2.08657 A4 2.10551 -0.00038 -0.00031 -0.00094 -0.00125 2.10426 A5 2.08504 0.00025 0.00015 0.00076 0.00090 2.08594 A6 2.09264 0.00013 0.00016 0.00019 0.00035 2.09299 A7 2.09243 0.00004 0.00011 0.00014 0.00025 2.09267 A8 2.09408 -0.00007 0.00035 -0.00084 -0.00049 2.09359 A9 2.09668 0.00003 -0.00045 0.00070 0.00025 2.09693 A10 2.09240 0.00021 0.00036 0.00025 0.00062 2.09302 A11 2.09894 -0.00004 -0.00019 0.00023 0.00004 2.09898 A12 2.09185 -0.00018 -0.00018 -0.00049 -0.00066 2.09118 A13 2.09734 -0.00015 -0.00095 0.00043 -0.00052 2.09682 A14 2.11905 -0.00003 -0.00063 0.00056 -0.00007 2.11899 A15 2.06679 0.00018 0.00157 -0.00098 0.00059 2.06738 A16 2.09504 0.00003 0.00130 -0.00145 -0.00015 2.09489 A17 2.18089 -0.00103 -0.00030 -0.00333 -0.00363 2.17726 A18 2.00725 0.00099 -0.00100 0.00479 0.00378 2.01104 A19 2.02407 -0.00298 -0.00078 -0.00868 -0.00946 2.01460 A20 1.95292 -0.00572 -0.00745 -0.00418 -0.01163 1.94129 A21 1.84196 0.00002 -0.00406 0.00407 0.00001 1.84197 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D6 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D10 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D11 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D12 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D17 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D18 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D21 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D22 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 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 0.005717 0.000450 NO RMS Force 0.000890 0.000300 NO Maximum Displacement 0.017408 0.001800 NO RMS Displacement 0.005543 0.001200 NO Predicted change in Energy=-5.796438D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.021092 -0.000000 0.000269 2 6 0 0.009170 -0.000000 1.390953 3 6 0 1.229791 0.000000 2.076454 4 6 0 2.428632 0.000000 1.362366 5 6 0 2.407729 0.000000 -0.032052 6 6 0 1.186770 0.000000 -0.716664 7 7 0 1.287281 -0.000000 -2.134033 8 7 0 0.204933 -0.000000 -2.746011 9 8 0 0.401150 -0.000000 -4.098160 10 1 0 1.379731 -0.000000 -4.223178 11 1 0 3.325599 0.000000 -0.611581 12 1 0 3.379201 0.000000 1.888348 13 1 0 1.241834 0.000000 3.162892 14 1 0 -0.924654 -0.000000 1.946789 15 1 0 -0.962541 -0.000000 -0.537958 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391014 0.000000 3 C 2.423892 1.399937 0.000000 4 C 2.802937 2.419630 1.395400 0.000000 5 C 2.429036 2.788912 2.415230 1.394574 0.000000 6 C 1.404608 2.414290 2.793449 2.421691 1.399798 7 N 2.503414 3.749546 4.210879 3.677974 2.381960 8 N 2.755566 4.141594 4.930163 4.671574 3.495410 9 O 4.120122 5.503091 6.229968 5.824777 4.534270 10 H 4.449698 5.779006 6.301416 5.683177 4.315359 11 H 3.402161 3.874125 3.408510 2.168183 1.085513 12 H 3.889324 3.406539 2.157626 1.086388 2.152137 13 H 3.405462 2.158524 1.086505 2.156475 3.401026 14 H 2.146012 1.086730 2.158343 3.403833 3.875641 15 H 1.084442 2.159843 3.411960 3.887324 3.408029 6 7 8 9 10 6 C 0.000000 7 N 1.420928 0.000000 8 N 2.254385 1.243380 0.000000 9 O 3.471558 2.154767 1.366312 0.000000 10 H 3.511819 2.091189 1.887372 0.986535 0.000000 11 H 2.141409 2.544131 3.780787 4.550674 4.102442 12 H 3.404826 4.533837 5.617229 6.686334 6.430290 13 H 3.879947 5.297120 5.999192 7.309558 7.387357 14 H 3.398838 4.641742 4.826836 6.188632 6.586250 15 H 2.156728 2.758469 2.497698 3.812439 4.366587 11 12 13 14 15 11 H 0.000000 12 H 2.500503 0.000000 13 H 4.311464 2.488534 0.000000 14 H 4.960838 4.304253 2.484467 0.000000 15 H 4.288772 4.973700 4.307617 2.485036 0.000000 Stoichiometry C6H6N2O Framework group CS[SG(C6H6N2O)] Deg. of freedom 27 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.168510 -1.199552 0.000000 2 6 0 -1.453132 -1.733093 0.000000 3 6 0 -2.572929 -0.892927 0.000000 4 6 0 -2.403382 0.492134 0.000000 5 6 0 -1.119122 1.035746 0.000000 6 6 0 0.000000 0.194912 0.000000 7 7 0 1.256262 0.858872 -0.000000 8 7 0 2.252988 0.115548 -0.000000 9 8 0 3.410953 0.840755 -0.000000 10 1 0 3.130418 1.786563 -0.000000 11 1 0 -0.959299 2.109429 0.000000 12 1 0 -3.268245 1.149593 0.000000 13 1 0 -3.571828 -1.320355 0.000000 14 1 0 -1.584837 -2.811812 0.000000 15 1 0 0.703876 -1.843723 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2384899 0.9489162 0.8033880 Standard basis: 6-31G(d) (6D, 7F) There are 111 symmetry adapted cartesian basis functions of A' symmetry. There are 36 symmetry adapted cartesian basis functions of A" symmetry. There are 111 symmetry adapted basis functions of A' symmetry. There are 36 symmetry adapted basis functions of A" symmetry. 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 398.2537948603 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 147 RedAO= T EigKep= 4.70D-04 NBF= 111 36 NBsUse= 147 1.00D-06 EigRej= -1.00D+00 NBFU= 111 36 Initial guess from the checkpoint file: "/scratch/webmo-13362/586491/Gau-13831.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999998 0.000000 -0.000000 -0.002164 Ang= -0.25 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") Virtual (A") (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A") (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') 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) = -416.896842232 A.U. after 9 cycles NFock= 9 Conv=0.97D-08 -V/T= 2.0093 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 0.000056600 0.000000000 0.000059065 2 6 0.000002914 0.000000000 0.000032395 3 6 -0.000005465 -0.000000000 -0.000097283 4 6 -0.000141051 -0.000000000 -0.000157734 5 6 -0.000444689 -0.000000000 0.000045128 6 6 0.000495407 0.000000000 0.001268799 7 7 0.000363363 0.000000000 -0.000113875 8 7 -0.000108813 -0.000000000 -0.000379268 9 8 -0.000550200 -0.000000000 -0.001065366 10 1 0.000106394 0.000000000 0.000257117 11 1 0.000096760 0.000000000 0.000067127 12 1 -0.000036515 -0.000000000 -0.000007947 13 1 0.000043000 0.000000000 -0.000015380 14 1 0.000057047 0.000000000 -0.000022019 15 1 0.000065249 0.000000000 0.000129242 ------------------------------------------------------------------- Cartesian Forces: Max 0.001268799 RMS 0.000297208 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001284447 RMS 0.000294686 Search for a local minimum. Step number 5 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -4.95D-05 DEPred=-5.80D-05 R= 8.55D-01 TightC=F SS= 1.41D+00 RLast= 1.69D-02 DXNew= 8.4853D-01 5.0604D-02 Trust test= 8.55D-01 RLast= 1.69D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00665 0.00678 0.01732 0.01949 0.01952 Eigenvalues --- 0.01961 0.01965 0.01966 0.01971 0.01986 Eigenvalues --- 0.01993 0.03366 0.15726 0.15985 0.16000 Eigenvalues --- 0.16000 0.16007 0.18231 0.21310 0.21965 Eigenvalues --- 0.22038 0.24918 0.25980 0.32391 0.35022 Eigenvalues --- 0.35036 0.35050 0.35090 0.35143 0.37883 Eigenvalues --- 0.40177 0.40520 0.43944 0.44188 0.44305 Eigenvalues --- 0.44733 0.46980 0.51544 0.90534 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 RFO step: Lambda=-1.18082722D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.93530 0.06470 Iteration 1 RMS(Cart)= 0.00159081 RMS(Int)= 0.00000134 Iteration 2 RMS(Cart)= 0.00000108 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 1.52D-11 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62864 -0.00006 -0.00006 0.00008 0.00002 2.62866 R2 2.65432 0.00006 -0.00008 0.00018 0.00010 2.65442 R3 2.04930 -0.00012 -0.00003 -0.00024 -0.00028 2.04902 R4 2.64550 -0.00018 -0.00003 -0.00029 -0.00032 2.64518 R5 2.05362 -0.00006 -0.00001 -0.00015 -0.00015 2.05347 R6 2.63692 -0.00020 -0.00012 -0.00015 -0.00027 2.63665 R7 2.05320 -0.00001 -0.00000 -0.00003 -0.00003 2.05316 R8 2.63536 -0.00021 0.00001 -0.00037 -0.00037 2.63500 R9 2.05298 -0.00004 0.00001 -0.00011 -0.00010 2.05288 R10 2.64524 -0.00032 -0.00004 -0.00072 -0.00076 2.64448 R11 2.05132 0.00005 -0.00003 0.00016 0.00013 2.05145 R12 2.68517 0.00128 -0.00006 0.00378 0.00372 2.68889 R13 2.34965 0.00107 -0.00004 0.00067 0.00063 2.35027 R14 2.58195 0.00074 0.00003 0.00249 0.00253 2.58448 R15 1.86428 0.00007 -0.00027 0.00073 0.00046 1.86474 A1 2.08471 0.00008 -0.00007 0.00041 0.00034 2.08505 A2 2.11190 -0.00012 0.00006 -0.00071 -0.00065 2.11125 A3 2.08657 0.00004 0.00001 0.00030 0.00031 2.08689 A4 2.10426 -0.00005 0.00008 -0.00038 -0.00030 2.10396 A5 2.08594 0.00004 -0.00006 0.00029 0.00023 2.08617 A6 2.09299 0.00002 -0.00002 0.00009 0.00007 2.09306 A7 2.09267 -0.00005 -0.00002 -0.00015 -0.00016 2.09251 A8 2.09359 0.00007 0.00003 0.00030 0.00034 2.09392 A9 2.09693 -0.00002 -0.00002 -0.00016 -0.00017 2.09675 A10 2.09302 0.00010 -0.00004 0.00042 0.00038 2.09340 A11 2.09898 -0.00006 -0.00000 -0.00022 -0.00022 2.09876 A12 2.09118 -0.00004 0.00004 -0.00020 -0.00016 2.09102 A13 2.09682 0.00008 0.00003 -0.00002 0.00001 2.09683 A14 2.11899 -0.00015 0.00000 -0.00079 -0.00078 2.11820 A15 2.06738 0.00007 -0.00004 0.00081 0.00077 2.06815 A16 2.09489 -0.00015 0.00001 -0.00028 -0.00027 2.09462 A17 2.17726 0.00012 0.00024 -0.00032 -0.00008 2.17718 A18 2.01104 0.00003 -0.00024 0.00060 0.00036 2.01139 A19 2.01460 0.00085 0.00061 0.00125 0.00187 2.01647 A20 1.94129 0.00094 0.00075 -0.00009 0.00066 1.94195 A21 1.84197 -0.00050 -0.00000 -0.00264 -0.00264 1.83933 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D3 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D5 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D9 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D10 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D11 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D12 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D14 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D16 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D21 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 D22 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.001284 0.000450 NO RMS Force 0.000295 0.000300 YES Maximum Displacement 0.007796 0.001800 NO RMS Displacement 0.001591 0.001200 NO Predicted change in Energy=-5.904324D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.021184 -0.000000 0.001518 2 6 0 0.009195 -0.000000 1.392211 3 6 0 1.229930 0.000000 2.077164 4 6 0 2.428261 0.000000 1.362499 5 6 0 2.407133 0.000000 -0.031722 6 6 0 1.186420 0.000000 -0.715954 7 7 0 1.286351 -0.000000 -2.135338 8 7 0 0.204548 -0.000000 -2.748950 9 8 0 0.401904 -0.000000 -4.102285 10 1 0 1.381138 -0.000000 -4.224066 11 1 0 3.325421 0.000000 -0.610720 12 1 0 3.378953 0.000000 1.888147 13 1 0 1.242752 0.000000 3.163576 14 1 0 -0.924388 -0.000000 1.948297 15 1 0 -0.962901 -0.000000 -0.535944 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391025 0.000000 3 C 2.423549 1.399770 0.000000 4 C 2.802150 2.419248 1.395257 0.000000 5 C 2.428544 2.788851 2.415203 1.394380 0.000000 6 C 1.404661 2.414584 2.793456 2.421184 1.399398 7 N 2.505155 3.751631 4.212880 3.679514 2.383560 8 N 2.759716 4.145767 4.933841 4.674282 3.497815 9 O 4.125555 5.508513 6.234679 5.828378 4.537668 10 H 4.452199 5.781419 6.303044 5.683852 4.316065 11 H 3.402146 3.874156 3.408195 2.167599 1.085583 12 H 3.888483 3.406057 2.157319 1.086335 2.151821 13 H 3.405311 2.158564 1.086488 2.156226 3.400840 14 H 2.146095 1.086650 2.158169 3.403441 3.875500 15 H 1.084296 2.159341 3.411281 3.886394 3.407546 6 7 8 9 10 6 C 0.000000 7 N 1.422898 0.000000 8 N 2.257686 1.243711 0.000000 9 O 3.476019 2.156647 1.367650 0.000000 10 H 3.513512 2.090878 1.886884 0.986778 0.000000 11 H 2.141588 2.546030 3.783104 4.553898 4.103231 12 H 3.404195 4.535132 5.619566 6.689403 6.430429 13 H 3.879939 5.299094 6.002986 7.314354 7.388938 14 H 3.399079 4.643645 4.831007 6.194239 6.588894 15 H 2.156845 2.759926 2.502066 3.818571 4.369985 11 12 13 14 15 11 H 0.000000 12 H 2.499440 0.000000 13 H 4.310779 2.487986 0.000000 14 H 4.960790 4.303761 2.484632 0.000000 15 H 4.288973 4.972717 4.307128 2.484540 0.000000 Stoichiometry C6H6N2O Framework group CS[SG(C6H6N2O)] Deg. of freedom 27 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.176483 -1.199301 0.000000 2 6 0 -1.463963 -1.725934 0.000000 3 6 0 -2.578844 -0.879532 0.000000 4 6 0 -2.401238 0.504374 -0.000000 5 6 0 -1.114211 1.040898 -0.000000 6 6 0 0.000000 0.194229 -0.000000 7 7 0 1.261837 0.851806 -0.000000 8 7 0 2.255898 0.104371 -0.000000 9 8 0 3.418317 0.824959 -0.000000 10 1 0 3.139561 1.771545 -0.000000 11 1 0 -0.949364 2.113892 -0.000000 12 1 0 -3.262354 1.166645 -0.000000 13 1 0 -3.580276 -1.300945 0.000000 14 1 0 -1.601700 -2.803820 0.000000 15 1 0 0.691889 -1.848630 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2400304 0.9474621 0.8023816 Standard basis: 6-31G(d) (6D, 7F) There are 111 symmetry adapted cartesian basis functions of A' symmetry. There are 36 symmetry adapted cartesian basis functions of A" symmetry. There are 111 symmetry adapted basis functions of A' symmetry. There are 36 symmetry adapted basis functions of A" symmetry. 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 398.1036836650 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 147 RedAO= T EigKep= 4.69D-04 NBF= 111 36 NBsUse= 147 1.00D-06 EigRej= -1.00D+00 NBFU= 111 36 Initial guess from the checkpoint file: "/scratch/webmo-13362/586491/Gau-13831.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999997 -0.000000 0.000000 0.002602 Ang= 0.30 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") Virtual (A") (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A") (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') 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) = -416.896847350 A.U. after 9 cycles NFock= 9 Conv=0.41D-08 -V/T= 2.0093 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 0.000066595 -0.000000000 -0.000071227 2 6 0.000018052 -0.000000000 -0.000026947 3 6 0.000014955 0.000000000 -0.000012198 4 6 -0.000048953 -0.000000000 0.000000298 5 6 -0.000093310 -0.000000000 -0.000140196 6 6 -0.000075412 -0.000000000 0.000021200 7 7 0.000116508 0.000000000 0.000162719 8 7 0.000000344 -0.000000000 -0.000009131 9 8 0.000071650 0.000000000 0.000055064 10 1 -0.000106159 -0.000000000 0.000011931 11 1 0.000021740 0.000000000 0.000028075 12 1 0.000004169 0.000000000 0.000000502 13 1 0.000019371 0.000000000 -0.000002876 14 1 0.000001376 -0.000000000 -0.000020132 15 1 -0.000010927 -0.000000000 0.000002918 ------------------------------------------------------------------- Cartesian Forces: Max 0.000162719 RMS 0.000049382 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000228044 RMS 0.000051675 Search for a local minimum. Step number 6 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -5.12D-06 DEPred=-5.90D-06 R= 8.67D-01 TightC=F SS= 1.41D+00 RLast= 5.94D-03 DXNew= 8.4853D-01 1.7832D-02 Trust test= 8.67D-01 RLast= 5.94D-03 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00665 0.00678 0.01732 0.01949 0.01952 Eigenvalues --- 0.01961 0.01965 0.01966 0.01971 0.01986 Eigenvalues --- 0.01993 0.03366 0.15362 0.15979 0.16000 Eigenvalues --- 0.16005 0.16011 0.18618 0.21106 0.21987 Eigenvalues --- 0.22056 0.25311 0.26024 0.31727 0.35029 Eigenvalues --- 0.35034 0.35063 0.35091 0.35162 0.39432 Eigenvalues --- 0.40170 0.43880 0.44014 0.44214 0.44327 Eigenvalues --- 0.45836 0.47171 0.52296 0.88566 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 RFO step: Lambda=-4.03420150D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.91360 0.07958 0.00682 Iteration 1 RMS(Cart)= 0.00039943 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 9.07D-13 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62866 -0.00004 -0.00001 -0.00007 -0.00008 2.62857 R2 2.65442 -0.00012 -0.00002 -0.00021 -0.00023 2.65419 R3 2.04902 0.00001 0.00002 -0.00002 0.00000 2.04903 R4 2.64518 -0.00000 0.00002 -0.00003 -0.00000 2.64518 R5 2.05347 -0.00001 0.00001 -0.00005 -0.00003 2.05344 R6 2.63665 -0.00005 0.00001 -0.00012 -0.00011 2.63654 R7 2.05316 -0.00000 0.00000 -0.00001 -0.00001 2.05316 R8 2.63500 -0.00002 0.00003 -0.00008 -0.00005 2.63495 R9 2.05288 0.00000 0.00001 0.00000 0.00001 2.05289 R10 2.64448 -0.00013 0.00006 -0.00033 -0.00027 2.64421 R11 2.05145 0.00000 -0.00001 0.00003 0.00001 2.05147 R12 2.68889 -0.00021 -0.00033 -0.00011 -0.00044 2.68845 R13 2.35027 0.00000 -0.00006 0.00011 0.00005 2.35032 R14 2.58448 -0.00007 -0.00021 0.00003 -0.00018 2.58430 R15 1.86474 -0.00011 -0.00007 -0.00015 -0.00021 1.86453 A1 2.08505 -0.00003 -0.00004 -0.00007 -0.00011 2.08494 A2 2.11125 0.00001 0.00006 -0.00006 -0.00000 2.11125 A3 2.08689 0.00002 -0.00003 0.00013 0.00011 2.08699 A4 2.10396 -0.00000 0.00003 -0.00002 0.00002 2.10398 A5 2.08617 -0.00001 -0.00003 -0.00007 -0.00010 2.08607 A6 2.09306 0.00002 -0.00001 0.00009 0.00008 2.09314 A7 2.09251 -0.00002 0.00001 -0.00006 -0.00005 2.09247 A8 2.09392 0.00003 -0.00003 0.00017 0.00015 2.09407 A9 2.09675 -0.00001 0.00001 -0.00011 -0.00010 2.09665 A10 2.09340 0.00000 -0.00004 0.00006 0.00003 2.09343 A11 2.09876 0.00000 0.00002 -0.00003 -0.00001 2.09875 A12 2.09102 -0.00000 0.00002 -0.00003 -0.00002 2.09101 A13 2.09683 -0.00003 0.00000 -0.00010 -0.00010 2.09674 A14 2.11820 -0.00002 0.00007 -0.00023 -0.00016 2.11804 A15 2.06815 0.00005 -0.00007 0.00033 0.00026 2.06841 A16 2.09462 0.00008 0.00002 0.00018 0.00021 2.09482 A17 2.17718 -0.00002 0.00003 -0.00004 -0.00000 2.17717 A18 2.01139 -0.00005 -0.00006 -0.00014 -0.00020 2.01119 A19 2.01647 -0.00023 -0.00010 -0.00045 -0.00055 2.01592 A20 1.94195 0.00007 0.00002 0.00019 0.00021 1.94216 A21 1.83933 0.00000 0.00023 -0.00008 0.00014 1.83948 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D3 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D14 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D21 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D22 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D24 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.000228 0.000450 YES RMS Force 0.000052 0.000300 YES Maximum Displacement 0.001318 0.001800 YES RMS Displacement 0.000399 0.001200 YES Predicted change in Energy=-2.017094D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.391 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4047 -DE/DX = -0.0001 ! ! R3 R(1,15) 1.0843 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3998 -DE/DX = 0.0 ! ! R5 R(2,14) 1.0866 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3953 -DE/DX = 0.0 ! ! R7 R(3,13) 1.0865 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3944 -DE/DX = 0.0 ! ! R9 R(4,12) 1.0863 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3994 -DE/DX = -0.0001 ! ! R11 R(5,11) 1.0856 -DE/DX = 0.0 ! ! R12 R(6,7) 1.4229 -DE/DX = -0.0002 ! ! R13 R(7,8) 1.2437 -DE/DX = 0.0 ! ! R14 R(8,9) 1.3676 -DE/DX = -0.0001 ! ! R15 R(9,10) 0.9868 -DE/DX = -0.0001 ! ! A1 A(2,1,6) 119.4644 -DE/DX = 0.0 ! ! A2 A(2,1,15) 120.9659 -DE/DX = 0.0 ! ! A3 A(6,1,15) 119.5697 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.5481 -DE/DX = 0.0 ! ! A5 A(1,2,14) 119.5286 -DE/DX = 0.0 ! ! A6 A(3,2,14) 119.9233 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.8921 -DE/DX = 0.0 ! ! A8 A(2,3,13) 119.9729 -DE/DX = 0.0 ! ! A9 A(4,3,13) 120.135 -DE/DX = 0.0 ! ! A10 A(3,4,5) 119.943 -DE/DX = 0.0 ! ! A11 A(3,4,12) 120.2501 -DE/DX = 0.0 ! ! A12 A(5,4,12) 119.8069 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.1396 -DE/DX = 0.0 ! ! A14 A(4,5,11) 121.364 -DE/DX = 0.0 ! ! A15 A(6,5,11) 118.4964 -DE/DX = 0.0001 ! ! A16 A(1,6,5) 120.0128 -DE/DX = 0.0001 ! ! A17 A(1,6,7) 124.743 -DE/DX = 0.0 ! ! A18 A(5,6,7) 115.2442 -DE/DX = -0.0001 ! ! A19 A(6,7,8) 115.5352 -DE/DX = -0.0002 ! ! A20 A(7,8,9) 111.2655 -DE/DX = 0.0001 ! ! A21 A(8,9,10) 105.386 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,14) 180.0 -DE/DX = 0.0 ! ! D3 D(15,1,2,3) 180.0 -DE/DX = 0.0 ! ! D4 D(15,1,2,14) 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(15,1,6,5) 180.0 -DE/DX = 0.0 ! ! D8 D(15,1,6,7) 0.0 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D10 D(1,2,3,13) 180.0 -DE/DX = 0.0 ! ! D11 D(14,2,3,4) 180.0 -DE/DX = 0.0 ! ! D12 D(14,2,3,13) 0.0 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D14 D(2,3,4,12) 180.0 -DE/DX = 0.0 ! ! D15 D(13,3,4,5) 180.0 -DE/DX = 0.0 ! ! D16 D(13,3,4,12) 0.0 -DE/DX = 0.0 ! ! D17 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D18 D(3,4,5,11) 180.0 -DE/DX = 0.0 ! ! D19 D(12,4,5,6) 180.0 -DE/DX = 0.0 ! ! D20 D(12,4,5,11) 0.0 -DE/DX = 0.0 ! ! D21 D(4,5,6,1) 0.0 -DE/DX = 0.0 ! ! D22 D(4,5,6,7) 180.0 -DE/DX = 0.0 ! ! D23 D(11,5,6,1) 180.0 -DE/DX = 0.0 ! ! D24 D(11,5,6,7) 0.0 -DE/DX = 0.0 ! ! D25 D(1,6,7,8) 0.0 -DE/DX = 0.0 ! ! D26 D(5,6,7,8) 180.0 -DE/DX = 0.0 ! ! D27 D(6,7,8,9) 180.0 -DE/DX = 0.0 ! ! D28 D(7,8,9,10) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.021184 -0.000000 0.001518 2 6 0 0.009195 0.000000 1.392211 3 6 0 1.229930 0.000000 2.077164 4 6 0 2.428261 0.000000 1.362499 5 6 0 2.407133 0.000000 -0.031722 6 6 0 1.186420 0.000000 -0.715954 7 7 0 1.286351 -0.000000 -2.135338 8 7 0 0.204548 -0.000000 -2.748950 9 8 0 0.401904 -0.000000 -4.102285 10 1 0 1.381138 -0.000000 -4.224066 11 1 0 3.325421 0.000000 -0.610720 12 1 0 3.378953 0.000000 1.888147 13 1 0 1.242752 0.000000 3.163576 14 1 0 -0.924388 0.000000 1.948297 15 1 0 -0.962901 -0.000000 -0.535944 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391025 0.000000 3 C 2.423549 1.399770 0.000000 4 C 2.802150 2.419248 1.395257 0.000000 5 C 2.428544 2.788851 2.415203 1.394380 0.000000 6 C 1.404661 2.414584 2.793456 2.421184 1.399398 7 N 2.505155 3.751631 4.212880 3.679514 2.383560 8 N 2.759716 4.145767 4.933841 4.674282 3.497815 9 O 4.125555 5.508513 6.234679 5.828378 4.537668 10 H 4.452199 5.781419 6.303044 5.683852 4.316065 11 H 3.402146 3.874156 3.408195 2.167599 1.085583 12 H 3.888483 3.406057 2.157319 1.086335 2.151821 13 H 3.405311 2.158564 1.086488 2.156226 3.400840 14 H 2.146095 1.086650 2.158169 3.403441 3.875500 15 H 1.084296 2.159341 3.411281 3.886394 3.407546 6 7 8 9 10 6 C 0.000000 7 N 1.422898 0.000000 8 N 2.257686 1.243711 0.000000 9 O 3.476019 2.156647 1.367650 0.000000 10 H 3.513512 2.090878 1.886884 0.986778 0.000000 11 H 2.141588 2.546030 3.783104 4.553898 4.103231 12 H 3.404195 4.535132 5.619566 6.689403 6.430429 13 H 3.879939 5.299094 6.002986 7.314354 7.388938 14 H 3.399079 4.643645 4.831007 6.194239 6.588894 15 H 2.156845 2.759926 2.502066 3.818571 4.369985 11 12 13 14 15 11 H 0.000000 12 H 2.499440 0.000000 13 H 4.310779 2.487986 0.000000 14 H 4.960790 4.303761 2.484632 0.000000 15 H 4.288973 4.972717 4.307128 2.484540 0.000000 Stoichiometry C6H6N2O Framework group CS[SG(C6H6N2O)] Deg. of freedom 27 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.176483 -1.199301 0.000000 2 6 0 -1.463963 -1.725934 0.000000 3 6 0 -2.578844 -0.879532 -0.000000 4 6 0 -2.401238 0.504374 -0.000000 5 6 0 -1.114211 1.040898 -0.000000 6 6 0 0.000000 0.194229 -0.000000 7 7 0 1.261837 0.851806 0.000000 8 7 0 2.255898 0.104371 0.000000 9 8 0 3.418317 0.824959 0.000000 10 1 0 3.139561 1.771545 0.000000 11 1 0 -0.949364 2.113892 -0.000000 12 1 0 -3.262354 1.166645 -0.000000 13 1 0 -3.580276 -1.300945 -0.000000 14 1 0 -1.601700 -2.803820 0.000000 15 1 0 0.691889 -1.848630 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2400304 0.9474621 0.8023816 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") Virtual (A") (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A") (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.20818 -14.44825 -14.38552 -10.23282 -10.20210 Alpha occ. eigenvalues -- -10.20152 -10.20136 -10.20089 -10.20014 -1.14043 Alpha occ. eigenvalues -- -0.98179 -0.86201 -0.77149 -0.75557 -0.67998 Alpha occ. eigenvalues -- -0.61953 -0.60755 -0.55384 -0.50332 -0.48264 Alpha occ. eigenvalues -- -0.46289 -0.45204 -0.43583 -0.42760 -0.39083 Alpha occ. eigenvalues -- -0.38103 -0.36034 -0.35548 -0.32186 -0.27218 Alpha occ. eigenvalues -- -0.26143 -0.24369 Alpha virt. eigenvalues -- -0.06434 -0.00963 0.02621 0.07831 0.09329 Alpha virt. eigenvalues -- 0.13768 0.14835 0.16079 0.16354 0.17705 Alpha virt. eigenvalues -- 0.18828 0.24576 0.28299 0.29519 0.31136 Alpha virt. eigenvalues -- 0.34983 0.38943 0.48064 0.51227 0.51422 Alpha virt. eigenvalues -- 0.53761 0.54397 0.58062 0.58234 0.58780 Alpha virt. eigenvalues -- 0.60319 0.60592 0.62273 0.63138 0.63990 Alpha virt. eigenvalues -- 0.65866 0.68799 0.71880 0.72128 0.73748 Alpha virt. eigenvalues -- 0.75731 0.78223 0.81264 0.82899 0.83266 Alpha virt. eigenvalues -- 0.83794 0.86341 0.89599 0.91265 0.92691 Alpha virt. eigenvalues -- 0.94071 0.96041 0.99294 1.02684 1.05556 Alpha virt. eigenvalues -- 1.06265 1.11279 1.15571 1.17102 1.19338 Alpha virt. eigenvalues -- 1.24095 1.26577 1.30031 1.35229 1.39141 Alpha virt. eigenvalues -- 1.42269 1.44407 1.45623 1.46861 1.48103 Alpha virt. eigenvalues -- 1.49971 1.56502 1.61320 1.67658 1.75050 Alpha virt. eigenvalues -- 1.77347 1.80135 1.82331 1.88333 1.92109 Alpha virt. eigenvalues -- 1.93277 1.93706 1.96693 2.03822 2.05436 Alpha virt. eigenvalues -- 2.12556 2.13504 2.15147 2.16843 2.19868 Alpha virt. eigenvalues -- 2.26494 2.29757 2.31500 2.31602 2.38530 Alpha virt. eigenvalues -- 2.47715 2.47895 2.52273 2.56758 2.58182 Alpha virt. eigenvalues -- 2.64306 2.66405 2.67799 2.72402 2.73779 Alpha virt. eigenvalues -- 2.77275 2.85169 2.92357 2.99164 3.18048 Alpha virt. eigenvalues -- 3.40972 3.59683 3.72726 4.00460 4.07704 Alpha virt. eigenvalues -- 4.10639 4.13165 4.31854 4.36480 4.68861 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.055135 0.498080 -0.029717 -0.045033 -0.057538 0.461539 2 C 0.498080 4.893363 0.534570 -0.023482 -0.042970 0.004839 3 C -0.029717 0.534570 4.855804 0.545109 -0.033380 -0.040607 4 C -0.045033 -0.023482 0.545109 4.867460 0.521361 -0.009410 5 C -0.057538 -0.042970 -0.033380 0.521361 4.979170 0.512913 6 C 0.461539 0.004839 -0.040607 -0.009410 0.512913 4.666629 7 N -0.074226 0.005954 0.000025 0.004737 -0.061147 0.277367 8 N -0.010271 0.000216 0.000026 -0.000165 0.005364 -0.064044 9 O -0.000104 0.000001 -0.000000 0.000001 -0.000237 0.004170 10 H 0.000331 -0.000002 0.000000 -0.000001 -0.000128 0.001849 11 H 0.008643 -0.000159 0.005079 -0.045065 0.345374 -0.041034 12 H 0.000556 0.004657 -0.042465 0.360298 -0.039723 0.003935 13 H 0.004755 -0.042607 0.361237 -0.042499 0.004633 0.000504 14 H -0.037367 0.358405 -0.041663 0.004399 0.000876 0.002820 15 H 0.359937 -0.046489 0.004556 0.000160 0.006023 -0.042599 7 8 9 10 11 12 1 C -0.074226 -0.010271 -0.000104 0.000331 0.008643 0.000556 2 C 0.005954 0.000216 0.000001 -0.000002 -0.000159 0.004657 3 C 0.000025 0.000026 -0.000000 0.000000 0.005079 -0.042465 4 C 0.004737 -0.000165 0.000001 -0.000001 -0.045065 0.360298 5 C -0.061147 0.005364 -0.000237 -0.000128 0.345374 -0.039723 6 C 0.277367 -0.064044 0.004170 0.001849 -0.041034 0.003935 7 N 7.008853 0.257411 -0.094298 0.032267 0.000483 -0.000106 8 N 0.257411 6.585670 0.123583 -0.016300 -0.000084 0.000001 9 O -0.094298 0.123583 8.238118 0.181139 -0.000048 -0.000000 10 H 0.032267 -0.016300 0.181139 0.415745 0.000198 -0.000000 11 H 0.000483 -0.000084 -0.000048 0.000198 0.589054 -0.005807 12 H -0.000106 0.000001 -0.000000 -0.000000 -0.005807 0.585870 13 H 0.000003 0.000000 -0.000000 0.000000 -0.000150 -0.005445 14 H -0.000108 -0.000002 -0.000000 0.000000 0.000017 -0.000183 15 H -0.015328 0.017264 -0.000482 0.000100 -0.000108 0.000014 13 14 15 1 C 0.004755 -0.037367 0.359937 2 C -0.042607 0.358405 -0.046489 3 C 0.361237 -0.041663 0.004556 4 C -0.042499 0.004399 0.000160 5 C 0.004633 0.000876 0.006023 6 C 0.000504 0.002820 -0.042599 7 N 0.000003 -0.000108 -0.015328 8 N 0.000000 -0.000002 0.017264 9 O -0.000000 -0.000000 -0.000482 10 H 0.000000 0.000000 0.000100 11 H -0.000150 0.000017 -0.000108 12 H -0.005445 -0.000183 0.000014 13 H 0.587882 -0.005289 -0.000144 14 H -0.005289 0.582769 -0.004802 15 H -0.000144 -0.004802 0.558549 Mulliken charges: 1 1 C -0.134720 2 C -0.144376 3 C -0.118574 4 C -0.137869 5 C -0.140589 6 C 0.261127 7 N -0.341888 8 N 0.101330 9 O -0.451843 10 H 0.384801 11 H 0.143607 12 H 0.138399 13 H 0.137119 14 H 0.140127 15 H 0.163349 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.028629 2 C -0.004249 3 C 0.018544 4 C 0.000531 5 C 0.003018 6 C 0.261127 7 N -0.341888 8 N 0.101330 9 O -0.067042 Electronic spatial extent (au): = 1340.8292 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.1278 Y= 0.5845 Z= -0.0000 Tot= 2.2067 Quadrupole moment (field-independent basis, Debye-Ang): XX= -51.2868 YY= -44.1039 ZZ= -53.6454 XY= 3.7934 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.6081 YY= 5.5748 ZZ= -3.9667 XY= 3.7934 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -19.5328 YYY= 6.4559 ZZZ= 0.0000 XYY= 10.7818 XXY= 12.9719 XXZ= 0.0000 XZZ= 11.4167 YZZ= 3.1066 YYZ= -0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1295.0427 YYYY= -340.8854 ZZZZ= -51.1820 XXXY= -76.7258 XXXZ= 0.0000 YYYX= -90.8962 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -222.2689 XXZZ= -231.5944 YYZZ= -77.7567 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -41.8274 N-N= 3.981036836650D+02 E-N=-1.766638088549D+03 KE= 4.130462658882D+02 Symmetry A' KE= 3.986503725813D+02 Symmetry A" KE= 1.439589330691D+01 B after Tr= -0.001390 0.000000 0.008518 Rot= 0.999998 -0.000000 -0.001977 0.000000 Ang= -0.23 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 N,6,B6,1,A5,2,D4,0 N,7,B7,6,A6,1,D5,0 O,8,B8,7,A7,6,D6,0 H,9,B9,8,A8,7,D7,0 H,5,B10,6,A9,1,D8,0 H,4,B11,5,A10,6,D9,0 H,3,B12,4,A11,5,D10,0 H,2,B13,1,A12,6,D11,0 H,1,B14,2,A13,3,D12,0 Variables: B1=1.39102466 B2=1.39976952 B3=1.39525674 B4=1.39438042 B5=1.40466087 B6=1.4228982 B7=1.24371109 B8=1.36764952 B9=0.98677823 B10=1.08558314 B11=1.08633489 B12=1.08648793 B13=1.08664997 B14=1.08429554 A1=120.54810597 A2=119.89210138 A3=119.94300542 A4=119.46437464 A5=124.74299378 A6=115.53520786 A7=111.26551491 A8=105.38602083 A9=118.4963615 A10=119.80688083 A11=120.13501023 A12=119.52862359 A13=120.9659178 D1=0. D2=0. D3=0. D4=180. D5=0. D6=180. D7=0. D8=180. D9=180. D10=180. D11=180. D12=180. Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-3\FOpt\RB3LYP\6-31G(d)\C6H6N2O1\BESSELMAN\12-Mar-20 21\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C6H6ON2 syn\\0,1\C ,-0.0211836442,0.,0.0015184014\C,0.0091952074,0.,1.392211302\C,1.22993 04886,0.,2.0771639111\C,2.4282605753,0.,1.3624986968\C,2.407132893,0., -0.0317216467\C,1.1864197944,0.,-0.7159536105\N,1.2863506413,0.,-2.135 3383812\N,0.2045476102,0.,-2.7489502071\O,0.4019035303,0.,-4.102285289 6\H,1.3811382695,0.,-4.2240662761\H,3.3254205473,0.,-0.6107195146\H,3. 3789533984,0.,1.8881474801\H,1.2427523625,0.,3.1635761791\H,-0.9243875 441,0.,1.948297085\H,-0.9629006991,0.,-0.5359439717\\Version=ES64L-G16 RevC.01\State=1-A'\HF=-416.8968474\RMSD=4.141e-09\RMSF=4.938e-05\Dipol e=0.5446853,0.,0.676046\Quadrupole=1.2332277,-2.949123,1.7158952,0.,-3 .8762898,0.\PG=CS [SG(C6H6N2O1)]\\@ The archive entry for this job was punched. IT'S WHAT A FELLER THINKS HE KNOWS THAT HURTS HIM... ------ KIN HUBBARD Job cpu time: 0 days 0 hours 10 minutes 40.0 seconds. Elapsed time: 0 days 0 hours 0 minutes 55.1 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Fri Mar 12 13:05:59 2021. 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=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=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=2,28=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: "/scratch/webmo-13362/586491/Gau-13831.chk" ----------- C6H6ON2 syn ----------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.0211836442,0.,0.0015184014 C,0,0.0091952074,0.,1.392211302 C,0,1.2299304886,0.,2.0771639111 C,0,2.4282605753,0.,1.3624986968 C,0,2.407132893,0.,-0.0317216467 C,0,1.1864197944,0.,-0.7159536105 N,0,1.2863506413,0.,-2.1353383812 N,0,0.2045476102,0.,-2.7489502071 O,0,0.4019035303,0.,-4.1022852896 H,0,1.3811382695,0.,-4.2240662761 H,0,3.3254205473,0.,-0.6107195146 H,0,3.3789533984,0.,1.8881474801 H,0,1.2427523625,0.,3.1635761791 H,0,-0.9243875441,0.,1.948297085 H,0,-0.9629006991,0.,-0.5359439717 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.391 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4047 calculate D2E/DX2 analytically ! ! R3 R(1,15) 1.0843 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3998 calculate D2E/DX2 analytically ! ! R5 R(2,14) 1.0866 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3953 calculate D2E/DX2 analytically ! ! R7 R(3,13) 1.0865 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3944 calculate D2E/DX2 analytically ! ! R9 R(4,12) 1.0863 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3994 calculate D2E/DX2 analytically ! ! R11 R(5,11) 1.0856 calculate D2E/DX2 analytically ! ! R12 R(6,7) 1.4229 calculate D2E/DX2 analytically ! ! R13 R(7,8) 1.2437 calculate D2E/DX2 analytically ! ! R14 R(8,9) 1.3676 calculate D2E/DX2 analytically ! ! R15 R(9,10) 0.9868 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 119.4644 calculate D2E/DX2 analytically ! ! A2 A(2,1,15) 120.9659 calculate D2E/DX2 analytically ! ! A3 A(6,1,15) 119.5697 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.5481 calculate D2E/DX2 analytically ! ! A5 A(1,2,14) 119.5286 calculate D2E/DX2 analytically ! ! A6 A(3,2,14) 119.9233 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 119.8921 calculate D2E/DX2 analytically ! ! A8 A(2,3,13) 119.9729 calculate D2E/DX2 analytically ! ! A9 A(4,3,13) 120.135 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 119.943 calculate D2E/DX2 analytically ! ! A11 A(3,4,12) 120.2501 calculate D2E/DX2 analytically ! ! A12 A(5,4,12) 119.8069 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.1396 calculate D2E/DX2 analytically ! ! A14 A(4,5,11) 121.364 calculate D2E/DX2 analytically ! ! A15 A(6,5,11) 118.4964 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.0128 calculate D2E/DX2 analytically ! ! A17 A(1,6,7) 124.743 calculate D2E/DX2 analytically ! ! A18 A(5,6,7) 115.2442 calculate D2E/DX2 analytically ! ! A19 A(6,7,8) 115.5352 calculate D2E/DX2 analytically ! ! A20 A(7,8,9) 111.2655 calculate D2E/DX2 analytically ! ! A21 A(8,9,10) 105.386 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,14) 180.0 calculate D2E/DX2 analytically ! ! D3 D(15,1,2,3) 180.0 calculate D2E/DX2 analytically ! ! D4 D(15,1,2,14) 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(15,1,6,5) 180.0 calculate D2E/DX2 analytically ! ! D8 D(15,1,6,7) 0.0 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.0 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,13) 180.0 calculate D2E/DX2 analytically ! ! D11 D(14,2,3,4) 180.0 calculate D2E/DX2 analytically ! ! D12 D(14,2,3,13) 0.0 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,12) 180.0 calculate D2E/DX2 analytically ! ! D15 D(13,3,4,5) 180.0 calculate D2E/DX2 analytically ! ! D16 D(13,3,4,12) 0.0 calculate D2E/DX2 analytically ! ! D17 D(3,4,5,6) 0.0 calculate D2E/DX2 analytically ! ! D18 D(3,4,5,11) 180.0 calculate D2E/DX2 analytically ! ! D19 D(12,4,5,6) 180.0 calculate D2E/DX2 analytically ! ! D20 D(12,4,5,11) 0.0 calculate D2E/DX2 analytically ! ! D21 D(4,5,6,1) 0.0 calculate D2E/DX2 analytically ! ! D22 D(4,5,6,7) 180.0 calculate D2E/DX2 analytically ! ! D23 D(11,5,6,1) 180.0 calculate D2E/DX2 analytically ! ! D24 D(11,5,6,7) 0.0 calculate D2E/DX2 analytically ! ! D25 D(1,6,7,8) 0.0 calculate D2E/DX2 analytically ! ! D26 D(5,6,7,8) 180.0 calculate D2E/DX2 analytically ! ! D27 D(6,7,8,9) 180.0 calculate D2E/DX2 analytically ! ! D28 D(7,8,9,10) 0.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 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 -0.021184 -0.000000 0.001518 2 6 0 0.009195 0.000000 1.392211 3 6 0 1.229930 0.000000 2.077164 4 6 0 2.428261 0.000000 1.362499 5 6 0 2.407133 0.000000 -0.031722 6 6 0 1.186420 0.000000 -0.715954 7 7 0 1.286351 -0.000000 -2.135338 8 7 0 0.204548 -0.000000 -2.748950 9 8 0 0.401904 -0.000000 -4.102285 10 1 0 1.381138 -0.000000 -4.224066 11 1 0 3.325421 0.000000 -0.610720 12 1 0 3.378953 0.000000 1.888147 13 1 0 1.242752 0.000000 3.163576 14 1 0 -0.924388 -0.000000 1.948297 15 1 0 -0.962901 -0.000000 -0.535944 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391025 0.000000 3 C 2.423549 1.399770 0.000000 4 C 2.802150 2.419248 1.395257 0.000000 5 C 2.428544 2.788851 2.415203 1.394380 0.000000 6 C 1.404661 2.414584 2.793456 2.421184 1.399398 7 N 2.505155 3.751631 4.212880 3.679514 2.383560 8 N 2.759716 4.145767 4.933841 4.674282 3.497815 9 O 4.125555 5.508513 6.234679 5.828378 4.537668 10 H 4.452199 5.781419 6.303044 5.683852 4.316065 11 H 3.402146 3.874156 3.408195 2.167599 1.085583 12 H 3.888483 3.406057 2.157319 1.086335 2.151821 13 H 3.405311 2.158564 1.086488 2.156226 3.400840 14 H 2.146095 1.086650 2.158169 3.403441 3.875500 15 H 1.084296 2.159341 3.411281 3.886394 3.407546 6 7 8 9 10 6 C 0.000000 7 N 1.422898 0.000000 8 N 2.257686 1.243711 0.000000 9 O 3.476019 2.156647 1.367650 0.000000 10 H 3.513512 2.090878 1.886884 0.986778 0.000000 11 H 2.141588 2.546030 3.783104 4.553898 4.103231 12 H 3.404195 4.535132 5.619566 6.689403 6.430429 13 H 3.879939 5.299094 6.002986 7.314354 7.388938 14 H 3.399079 4.643645 4.831007 6.194239 6.588894 15 H 2.156845 2.759926 2.502066 3.818571 4.369985 11 12 13 14 15 11 H 0.000000 12 H 2.499440 0.000000 13 H 4.310779 2.487986 0.000000 14 H 4.960790 4.303761 2.484632 0.000000 15 H 4.288973 4.972717 4.307128 2.484540 0.000000 Stoichiometry C6H6N2O Framework group CS[SG(C6H6N2O)] Deg. of freedom 27 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.176483 -1.199301 0.000000 2 6 0 -1.463963 -1.725934 0.000000 3 6 0 -2.578844 -0.879532 0.000000 4 6 0 -2.401238 0.504374 -0.000000 5 6 0 -1.114211 1.040898 -0.000000 6 6 0 0.000000 0.194229 -0.000000 7 7 0 1.261837 0.851806 -0.000000 8 7 0 2.255898 0.104371 -0.000000 9 8 0 3.418317 0.824959 -0.000000 10 1 0 3.139561 1.771545 -0.000000 11 1 0 -0.949364 2.113892 -0.000000 12 1 0 -3.262354 1.166645 -0.000000 13 1 0 -3.580276 -1.300945 0.000000 14 1 0 -1.601700 -2.803820 0.000000 15 1 0 0.691889 -1.848630 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2400304 0.9474621 0.8023816 Standard basis: 6-31G(d) (6D, 7F) There are 111 symmetry adapted cartesian basis functions of A' symmetry. There are 36 symmetry adapted cartesian basis functions of A" symmetry. There are 111 symmetry adapted basis functions of A' symmetry. There are 36 symmetry adapted basis functions of A" symmetry. 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 398.1036836650 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 147 RedAO= T EigKep= 4.69D-04 NBF= 111 36 NBsUse= 147 1.00D-06 EigRej= -1.00D+00 NBFU= 111 36 Initial guess from the checkpoint file: "/scratch/webmo-13362/586491/Gau-13831.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 (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") Virtual (A") (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A") (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') 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) = -416.896847350 A.U. after 1 cycles NFock= 1 Conv=0.41D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 147 NBasis= 147 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 147 NOA= 32 NOB= 32 NVA= 115 NVB= 115 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 16 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=90873147. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 45 vectors produced by pass 0 Test12= 7.67D-15 2.08D-09 XBig12= 2.13D+02 1.12D+01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 7.67D-15 2.08D-09 XBig12= 3.34D+01 1.33D+00. 45 vectors produced by pass 2 Test12= 7.67D-15 2.08D-09 XBig12= 5.04D-01 1.09D-01. 45 vectors produced by pass 3 Test12= 7.67D-15 2.08D-09 XBig12= 2.51D-03 6.50D-03. 45 vectors produced by pass 4 Test12= 7.67D-15 2.08D-09 XBig12= 2.97D-06 1.94D-04. 35 vectors produced by pass 5 Test12= 7.67D-15 2.08D-09 XBig12= 2.65D-09 6.35D-06. 4 vectors produced by pass 6 Test12= 7.67D-15 2.08D-09 XBig12= 1.73D-12 1.58D-07. 2 vectors produced by pass 7 Test12= 7.67D-15 2.08D-09 XBig12= 1.09D-15 5.14D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 266 with 48 vectors. Isotropic polarizability for W= 0.000000 81.50 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") Virtual (A") (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A") (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.20818 -14.44825 -14.38552 -10.23282 -10.20210 Alpha occ. eigenvalues -- -10.20152 -10.20136 -10.20089 -10.20014 -1.14043 Alpha occ. eigenvalues -- -0.98179 -0.86201 -0.77149 -0.75557 -0.67998 Alpha occ. eigenvalues -- -0.61953 -0.60755 -0.55384 -0.50332 -0.48264 Alpha occ. eigenvalues -- -0.46289 -0.45204 -0.43583 -0.42760 -0.39083 Alpha occ. eigenvalues -- -0.38103 -0.36034 -0.35548 -0.32186 -0.27218 Alpha occ. eigenvalues -- -0.26143 -0.24369 Alpha virt. eigenvalues -- -0.06434 -0.00963 0.02621 0.07831 0.09329 Alpha virt. eigenvalues -- 0.13768 0.14835 0.16079 0.16354 0.17705 Alpha virt. eigenvalues -- 0.18828 0.24576 0.28299 0.29519 0.31136 Alpha virt. eigenvalues -- 0.34983 0.38943 0.48064 0.51227 0.51422 Alpha virt. eigenvalues -- 0.53761 0.54397 0.58062 0.58234 0.58780 Alpha virt. eigenvalues -- 0.60319 0.60592 0.62273 0.63138 0.63990 Alpha virt. eigenvalues -- 0.65866 0.68799 0.71880 0.72128 0.73748 Alpha virt. eigenvalues -- 0.75731 0.78223 0.81264 0.82899 0.83266 Alpha virt. eigenvalues -- 0.83794 0.86341 0.89599 0.91265 0.92691 Alpha virt. eigenvalues -- 0.94071 0.96041 0.99294 1.02684 1.05556 Alpha virt. eigenvalues -- 1.06265 1.11279 1.15571 1.17102 1.19338 Alpha virt. eigenvalues -- 1.24095 1.26577 1.30031 1.35229 1.39141 Alpha virt. eigenvalues -- 1.42269 1.44407 1.45623 1.46861 1.48103 Alpha virt. eigenvalues -- 1.49971 1.56502 1.61320 1.67658 1.75050 Alpha virt. eigenvalues -- 1.77347 1.80135 1.82331 1.88333 1.92109 Alpha virt. eigenvalues -- 1.93277 1.93706 1.96693 2.03822 2.05436 Alpha virt. eigenvalues -- 2.12556 2.13504 2.15147 2.16843 2.19868 Alpha virt. eigenvalues -- 2.26494 2.29757 2.31500 2.31602 2.38530 Alpha virt. eigenvalues -- 2.47715 2.47895 2.52273 2.56758 2.58182 Alpha virt. eigenvalues -- 2.64306 2.66405 2.67799 2.72402 2.73779 Alpha virt. eigenvalues -- 2.77275 2.85169 2.92357 2.99164 3.18048 Alpha virt. eigenvalues -- 3.40972 3.59683 3.72726 4.00460 4.07704 Alpha virt. eigenvalues -- 4.10639 4.13165 4.31854 4.36480 4.68861 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.055135 0.498080 -0.029717 -0.045033 -0.057538 0.461539 2 C 0.498080 4.893364 0.534570 -0.023482 -0.042970 0.004839 3 C -0.029717 0.534570 4.855805 0.545109 -0.033380 -0.040607 4 C -0.045033 -0.023482 0.545109 4.867460 0.521361 -0.009410 5 C -0.057538 -0.042970 -0.033380 0.521361 4.979169 0.512913 6 C 0.461539 0.004839 -0.040607 -0.009410 0.512913 4.666628 7 N -0.074226 0.005954 0.000025 0.004737 -0.061147 0.277367 8 N -0.010271 0.000216 0.000026 -0.000165 0.005364 -0.064044 9 O -0.000104 0.000001 -0.000000 0.000001 -0.000237 0.004170 10 H 0.000331 -0.000002 0.000000 -0.000001 -0.000128 0.001849 11 H 0.008643 -0.000159 0.005079 -0.045065 0.345374 -0.041034 12 H 0.000556 0.004657 -0.042465 0.360298 -0.039723 0.003935 13 H 0.004755 -0.042607 0.361237 -0.042499 0.004633 0.000504 14 H -0.037367 0.358405 -0.041663 0.004399 0.000876 0.002820 15 H 0.359937 -0.046489 0.004556 0.000160 0.006023 -0.042599 7 8 9 10 11 12 1 C -0.074226 -0.010271 -0.000104 0.000331 0.008643 0.000556 2 C 0.005954 0.000216 0.000001 -0.000002 -0.000159 0.004657 3 C 0.000025 0.000026 -0.000000 0.000000 0.005079 -0.042465 4 C 0.004737 -0.000165 0.000001 -0.000001 -0.045065 0.360298 5 C -0.061147 0.005364 -0.000237 -0.000128 0.345374 -0.039723 6 C 0.277367 -0.064044 0.004170 0.001849 -0.041034 0.003935 7 N 7.008853 0.257411 -0.094298 0.032267 0.000483 -0.000106 8 N 0.257411 6.585670 0.123583 -0.016300 -0.000084 0.000001 9 O -0.094298 0.123583 8.238118 0.181139 -0.000048 -0.000000 10 H 0.032267 -0.016300 0.181139 0.415745 0.000198 -0.000000 11 H 0.000483 -0.000084 -0.000048 0.000198 0.589054 -0.005807 12 H -0.000106 0.000001 -0.000000 -0.000000 -0.005807 0.585870 13 H 0.000003 0.000000 -0.000000 0.000000 -0.000150 -0.005445 14 H -0.000108 -0.000002 -0.000000 0.000000 0.000017 -0.000183 15 H -0.015328 0.017264 -0.000482 0.000100 -0.000108 0.000014 13 14 15 1 C 0.004755 -0.037367 0.359937 2 C -0.042607 0.358405 -0.046489 3 C 0.361237 -0.041663 0.004556 4 C -0.042499 0.004399 0.000160 5 C 0.004633 0.000876 0.006023 6 C 0.000504 0.002820 -0.042599 7 N 0.000003 -0.000108 -0.015328 8 N 0.000000 -0.000002 0.017264 9 O -0.000000 -0.000000 -0.000482 10 H 0.000000 0.000000 0.000100 11 H -0.000150 0.000017 -0.000108 12 H -0.005445 -0.000183 0.000014 13 H 0.587881 -0.005289 -0.000144 14 H -0.005289 0.582769 -0.004802 15 H -0.000144 -0.004802 0.558549 Mulliken charges: 1 1 C -0.134720 2 C -0.144377 3 C -0.118575 4 C -0.137869 5 C -0.140588 6 C 0.261128 7 N -0.341888 8 N 0.101330 9 O -0.451843 10 H 0.384801 11 H 0.143607 12 H 0.138399 13 H 0.137119 14 H 0.140127 15 H 0.163349 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.028629 2 C -0.004249 3 C 0.018544 4 C 0.000530 5 C 0.003018 6 C 0.261128 7 N -0.341888 8 N 0.101330 9 O -0.067042 APT charges: 1 1 C -0.052927 2 C -0.038134 3 C -0.011348 4 C -0.006379 5 C -0.036067 6 C 0.131329 7 N -0.199995 8 N 0.494022 9 O -0.685038 10 H 0.237788 11 H 0.045075 12 H 0.019792 13 H 0.021214 14 H 0.016857 15 H 0.063811 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.010884 2 C -0.021277 3 C 0.009866 4 C 0.013413 5 C 0.009008 6 C 0.131329 7 N -0.199995 8 N 0.494022 9 O -0.447250 Electronic spatial extent (au): = 1340.8292 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.1278 Y= 0.5845 Z= 0.0000 Tot= 2.2067 Quadrupole moment (field-independent basis, Debye-Ang): XX= -51.2868 YY= -44.1039 ZZ= -53.6454 XY= 3.7934 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.6081 YY= 5.5748 ZZ= -3.9667 XY= 3.7934 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -19.5328 YYY= 6.4559 ZZZ= 0.0000 XYY= 10.7818 XXY= 12.9720 XXZ= 0.0000 XZZ= 11.4167 YZZ= 3.1066 YYZ= -0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1295.0426 YYYY= -340.8854 ZZZZ= -51.1820 XXXY= -76.7258 XXXZ= 0.0000 YYYX= -90.8962 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -222.2689 XXZZ= -231.5944 YYZZ= -77.7567 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -41.8274 N-N= 3.981036836650D+02 E-N=-1.766638090420D+03 KE= 4.130462663842D+02 Symmetry A' KE= 3.986503731699D+02 Symmetry A" KE= 1.439589321439D+01 Exact polarizability: 131.938 12.715 84.868 0.000 -0.000 27.681 Approx polarizability: 219.914 8.966 142.693 0.000 -0.000 42.411 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 --- -0.0009 -0.0006 -0.0002 2.8781 3.3320 5.1490 Low frequencies --- 53.4787 145.8971 175.4421 Diagonal vibrational polarizability: 19.3415199 1.5119650 83.6814158 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 A" A" A' Frequencies -- 53.4780 145.8970 175.4421 Red. masses -- 5.4504 4.0396 5.6131 Frc consts -- 0.0092 0.0507 0.1018 IR Inten -- 7.0047 6.6829 7.6930 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.20 0.00 0.00 -0.13 -0.11 -0.19 -0.00 2 6 -0.00 -0.00 -0.04 0.00 0.00 0.07 -0.19 -0.02 0.00 3 6 -0.00 0.00 0.15 0.00 -0.00 0.19 -0.09 0.12 0.00 4 6 0.00 0.00 0.15 -0.00 -0.00 0.05 0.07 0.10 0.00 5 6 0.00 -0.00 -0.03 -0.00 0.00 -0.13 0.14 -0.08 -0.00 6 6 0.00 -0.00 -0.16 -0.00 0.00 -0.18 0.05 -0.21 -0.00 7 7 0.00 -0.00 -0.32 -0.00 0.00 -0.01 0.02 -0.18 0.00 8 7 0.00 0.00 0.37 -0.00 -0.00 -0.25 0.16 0.02 -0.00 9 8 0.00 0.00 0.09 0.00 -0.00 0.26 -0.02 0.34 0.00 10 1 -0.00 0.00 -0.60 0.00 -0.00 0.72 -0.30 0.26 0.00 11 1 0.00 -0.00 -0.04 -0.00 0.00 -0.17 0.29 -0.11 -0.00 12 1 0.00 0.00 0.28 -0.00 -0.00 0.12 0.16 0.21 0.00 13 1 -0.00 0.00 0.27 0.00 -0.00 0.39 -0.14 0.23 0.00 14 1 -0.00 0.00 -0.08 0.00 0.00 0.16 -0.33 -0.00 0.00 15 1 -0.00 -0.00 -0.36 0.00 0.00 -0.15 -0.19 -0.30 -0.00 4 5 6 A" A' A" Frequencies -- 322.4426 398.4674 418.8004 Red. masses -- 5.5464 6.5958 3.0285 Frc consts -- 0.3398 0.6170 0.3130 IR Inten -- 0.3992 0.1597 0.0561 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.25 -0.16 0.06 -0.00 0.00 -0.00 -0.20 2 6 0.00 -0.00 -0.04 -0.18 0.00 0.00 0.00 -0.00 0.23 3 6 0.00 -0.00 0.24 -0.26 -0.12 -0.00 0.00 0.00 -0.02 4 6 0.00 -0.00 -0.12 -0.17 -0.13 -0.00 0.00 0.00 -0.20 5 6 -0.00 0.00 -0.21 -0.14 -0.08 0.00 0.00 0.00 0.23 6 6 0.00 0.00 0.03 0.01 0.06 -0.00 -0.00 -0.00 -0.01 7 7 -0.00 0.00 0.38 0.17 0.09 -0.00 -0.00 -0.00 -0.03 8 7 -0.00 0.00 0.15 0.21 0.11 -0.00 -0.00 -0.00 -0.00 9 8 -0.00 -0.00 -0.17 0.36 -0.00 0.00 -0.00 -0.00 0.01 10 1 0.00 -0.00 -0.16 0.54 0.05 -0.00 -0.00 -0.00 -0.01 11 1 -0.00 0.00 -0.30 -0.32 -0.05 0.00 0.00 0.00 0.48 12 1 0.00 -0.00 -0.19 -0.14 -0.08 -0.00 0.00 0.00 -0.43 13 1 0.00 0.00 0.56 -0.25 -0.14 -0.00 0.00 0.00 -0.07 14 1 0.00 -0.00 -0.03 -0.06 -0.02 0.00 0.00 0.00 0.46 15 1 0.00 0.00 -0.41 -0.21 -0.02 -0.00 0.00 -0.00 -0.44 7 8 9 A' A" A' Frequencies -- 478.6884 541.0358 630.4153 Red. masses -- 5.6151 3.3876 6.4767 Frc consts -- 0.7581 0.5842 1.5166 IR Inten -- 30.4320 2.9038 0.2988 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.20 0.00 0.00 -0.00 0.04 -0.30 0.09 0.00 2 6 -0.08 -0.03 -0.00 0.00 0.00 -0.14 -0.16 -0.33 -0.00 3 6 -0.02 0.06 -0.00 -0.00 0.00 0.20 0.05 -0.13 0.00 4 6 0.09 0.03 0.00 -0.00 0.00 -0.15 0.34 -0.13 -0.00 5 6 0.14 -0.16 -0.00 0.00 -0.00 0.05 0.16 0.27 0.00 6 6 0.07 -0.16 -0.00 0.00 -0.00 0.30 -0.04 0.12 -0.00 7 7 -0.11 0.31 0.00 -0.00 0.00 -0.17 0.00 0.05 -0.00 8 7 -0.16 0.27 -0.00 -0.00 0.00 -0.06 -0.03 0.03 -0.00 9 8 0.04 -0.14 0.00 0.00 -0.00 0.05 -0.01 -0.00 0.00 10 1 0.52 -0.00 -0.00 0.00 -0.00 0.10 0.03 0.01 -0.00 11 1 0.29 -0.19 0.00 0.00 -0.00 -0.27 -0.00 0.29 0.00 12 1 0.18 0.15 0.00 0.00 0.00 -0.53 0.25 -0.24 -0.00 13 1 -0.06 0.14 -0.00 -0.00 -0.00 0.23 -0.12 0.28 0.00 14 1 -0.22 -0.02 -0.00 -0.00 0.00 -0.52 0.00 -0.35 -0.00 15 1 -0.06 -0.32 0.00 -0.00 -0.00 -0.32 -0.21 0.20 0.00 10 11 12 A' A" A" Frequencies -- 676.4851 678.2489 704.4648 Red. masses -- 6.0761 1.3120 2.0046 Frc consts -- 1.6383 0.3556 0.5861 IR Inten -- 16.8338 89.6217 38.7989 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.17 -0.00 -0.00 0.00 -0.02 0.00 -0.00 0.09 2 6 0.05 -0.21 0.00 -0.00 -0.00 0.02 0.00 0.00 -0.15 3 6 0.26 0.10 -0.00 -0.00 -0.00 -0.02 0.00 0.00 0.09 4 6 -0.12 0.18 -0.00 0.00 -0.00 0.02 -0.00 0.00 -0.15 5 6 -0.15 0.20 0.00 0.00 0.00 -0.01 -0.00 -0.00 0.10 6 6 -0.26 -0.09 -0.00 -0.00 0.00 0.01 0.00 -0.00 -0.14 7 7 -0.13 -0.11 0.00 -0.00 0.00 -0.05 0.00 -0.00 -0.01 8 7 0.01 0.07 -0.00 -0.00 0.00 0.09 0.00 -0.00 0.03 9 8 0.24 0.02 0.00 0.00 -0.00 -0.09 -0.00 0.00 -0.03 10 1 0.46 0.08 0.00 0.00 -0.00 0.98 0.00 0.00 0.17 11 1 0.08 0.17 -0.00 0.00 0.00 -0.06 -0.00 -0.00 0.52 12 1 -0.33 -0.09 0.00 0.00 -0.00 0.00 -0.00 0.00 0.14 13 1 0.26 0.09 -0.00 -0.00 0.00 -0.07 0.00 -0.00 0.56 14 1 -0.22 -0.17 -0.00 -0.00 -0.00 0.01 0.00 0.00 0.14 15 1 0.19 0.07 0.00 -0.00 -0.00 -0.05 0.00 0.00 0.50 13 14 15 A" A" A' Frequencies -- 786.2690 861.2574 899.4805 Red. masses -- 1.7110 1.2483 5.7135 Frc consts -- 0.6232 0.5455 2.7236 IR Inten -- 33.5154 0.0071 21.0454 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.08 0.00 -0.00 -0.07 0.02 -0.17 -0.00 2 6 0.00 -0.00 -0.01 0.00 -0.00 -0.08 -0.06 -0.25 0.00 3 6 -0.00 -0.00 -0.12 -0.00 -0.00 0.00 0.08 0.05 -0.00 4 6 0.00 0.00 -0.01 0.00 0.00 0.07 -0.20 0.12 -0.00 5 6 0.00 0.00 -0.07 0.00 0.00 0.07 -0.08 0.06 0.00 6 6 -0.00 -0.00 0.19 -0.00 -0.00 0.00 0.11 0.06 0.00 7 7 -0.00 0.00 -0.04 -0.00 0.00 -0.00 0.29 0.23 -0.00 8 7 -0.00 0.00 -0.01 -0.00 -0.00 0.00 0.14 -0.04 0.00 9 8 0.00 0.00 0.01 0.00 0.00 0.00 -0.20 -0.05 -0.00 10 1 -0.00 -0.00 -0.02 -0.00 -0.00 -0.01 -0.50 -0.12 0.00 11 1 0.00 0.00 0.08 0.00 0.00 -0.49 -0.12 0.08 -0.00 12 1 0.00 0.00 0.55 0.00 0.00 -0.50 -0.32 -0.03 0.00 13 1 -0.00 -0.00 0.58 -0.00 -0.00 -0.00 0.07 0.07 0.00 14 1 -0.00 -0.00 0.54 -0.00 -0.00 0.50 -0.34 -0.22 -0.00 15 1 -0.00 -0.00 0.09 -0.00 -0.00 0.49 -0.01 -0.23 0.00 16 17 18 A" A" A" Frequencies -- 944.4821 979.4910 1002.3289 Red. masses -- 1.4163 1.3425 1.2612 Frc consts -- 0.7444 0.7589 0.7465 IR Inten -- 4.1318 0.0000 0.3579 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.09 0.00 -0.00 -0.09 -0.00 0.00 0.06 2 6 0.00 0.00 0.01 0.00 -0.00 0.08 0.00 -0.00 -0.09 3 6 -0.00 -0.00 -0.11 -0.00 -0.00 0.02 0.00 -0.00 0.08 4 6 0.00 -0.00 -0.00 0.00 0.00 -0.09 -0.00 0.00 -0.07 5 6 0.00 0.00 0.10 0.00 0.00 0.08 0.00 -0.00 0.04 6 6 -0.00 -0.00 -0.08 -0.00 -0.00 0.00 0.00 0.00 -0.01 7 7 -0.00 0.00 0.02 -0.00 0.00 0.00 -0.00 0.00 0.01 8 7 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 9 8 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 10 1 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 11 1 -0.00 0.00 -0.58 0.00 0.00 -0.48 -0.00 -0.00 -0.29 12 1 0.00 0.00 -0.01 0.00 0.00 0.53 0.00 0.00 0.46 13 1 -0.00 0.00 0.62 -0.00 -0.00 -0.11 0.00 -0.00 -0.49 14 1 0.00 0.00 -0.09 0.00 -0.00 -0.44 -0.00 -0.00 0.54 15 1 0.00 0.00 -0.48 0.00 -0.00 0.50 -0.00 -0.00 -0.38 19 20 21 A' A' A' Frequencies -- 1018.7234 1052.2371 1066.5183 Red. masses -- 6.1662 2.1264 7.2534 Frc consts -- 3.7704 1.3872 4.8610 IR Inten -- 1.9247 21.4698 262.6583 Atom AN X Y Z X Y Z X Y Z 1 6 0.30 -0.27 0.00 -0.02 -0.08 -0.00 -0.06 0.02 -0.00 2 6 0.01 0.07 -0.00 -0.05 0.16 0.00 -0.01 0.14 0.00 3 6 -0.34 -0.14 0.00 0.14 0.06 -0.00 0.06 -0.04 -0.00 4 6 0.05 -0.06 0.00 0.09 -0.15 -0.00 0.01 -0.04 -0.00 5 6 0.04 0.40 -0.00 -0.07 0.02 0.00 -0.02 0.11 0.00 6 6 -0.02 -0.00 -0.00 -0.01 0.01 0.00 -0.01 -0.09 0.00 7 7 -0.01 0.00 0.00 0.02 0.04 -0.00 -0.05 -0.19 -0.00 8 7 -0.02 -0.01 0.00 -0.03 -0.04 -0.00 0.37 0.36 0.00 9 8 0.01 0.01 -0.00 0.03 0.02 0.00 -0.28 -0.20 -0.00 10 1 -0.03 -0.01 -0.00 -0.08 -0.01 0.00 0.51 0.07 0.00 11 1 -0.05 0.43 0.00 -0.47 0.08 -0.00 0.03 0.10 -0.00 12 1 0.01 -0.08 -0.00 -0.11 -0.43 0.00 -0.19 -0.31 0.00 13 1 -0.35 -0.14 0.00 0.15 0.08 -0.00 0.15 -0.25 -0.00 14 1 -0.04 0.06 0.00 -0.43 0.22 -0.00 -0.02 0.15 -0.00 15 1 0.26 -0.35 -0.00 -0.25 -0.38 0.00 -0.12 -0.05 0.00 22 23 24 A' A' A' Frequencies -- 1112.6774 1192.4716 1195.7534 Red. masses -- 1.5263 1.1091 1.2839 Frc consts -- 1.1133 0.9292 1.0816 IR Inten -- 12.2071 0.0046 0.5280 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 -0.00 0.00 0.01 0.01 0.00 -0.02 -0.03 -0.00 2 6 0.02 0.06 -0.00 0.03 0.00 -0.00 0.05 -0.04 0.00 3 6 0.04 -0.07 0.00 -0.02 0.06 0.00 -0.00 0.02 -0.00 4 6 -0.08 0.03 0.00 -0.03 -0.05 -0.00 -0.01 0.04 -0.00 5 6 0.08 0.07 -0.00 0.01 -0.01 -0.00 -0.03 0.01 0.00 6 6 0.03 -0.03 -0.00 -0.02 -0.01 -0.00 0.10 0.04 0.00 7 7 0.01 0.03 0.00 0.01 0.00 0.00 -0.05 -0.04 -0.00 8 7 -0.05 -0.03 0.00 0.01 -0.00 -0.00 -0.01 0.01 0.00 9 8 0.02 0.02 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 10 1 -0.03 -0.00 -0.00 -0.02 -0.00 -0.00 0.13 0.04 0.00 11 1 0.52 0.01 0.00 0.32 -0.06 0.00 -0.48 0.08 -0.00 12 1 -0.25 -0.18 -0.00 -0.35 -0.48 0.00 0.09 0.17 0.00 13 1 0.20 -0.47 0.00 -0.26 0.61 -0.00 -0.08 0.21 0.00 14 1 0.24 0.04 0.00 0.29 -0.03 0.00 0.53 -0.10 -0.00 15 1 -0.38 -0.36 -0.00 0.01 0.00 -0.00 -0.35 -0.47 0.00 25 26 27 A' A' A' Frequencies -- 1237.1943 1350.5499 1367.0255 Red. masses -- 2.7557 1.7772 3.2494 Frc consts -- 2.4852 1.9099 3.5777 IR Inten -- 3.1115 1.0255 1.9466 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.05 -0.00 0.01 -0.03 0.00 -0.16 -0.17 -0.00 2 6 -0.07 -0.08 0.00 0.10 -0.03 -0.00 0.14 0.00 0.00 3 6 0.00 0.01 -0.00 -0.01 0.03 0.00 -0.08 0.20 -0.00 4 6 -0.10 0.00 0.00 -0.04 -0.10 0.00 -0.09 -0.11 -0.00 5 6 0.08 0.01 0.00 0.00 -0.03 -0.00 0.22 -0.02 0.00 6 6 0.28 0.12 0.00 -0.08 0.19 -0.00 -0.05 0.09 0.00 7 7 -0.10 -0.11 -0.00 -0.02 -0.03 -0.00 0.01 -0.00 -0.00 8 7 -0.08 0.02 0.00 0.04 0.01 0.00 0.00 0.01 -0.00 9 8 0.01 0.02 -0.00 -0.01 -0.01 -0.00 -0.01 -0.00 0.00 10 1 0.33 0.10 0.00 0.09 0.03 0.00 0.03 0.01 0.00 11 1 -0.05 0.04 -0.00 0.50 -0.11 0.00 -0.46 0.08 -0.00 12 1 -0.38 -0.35 -0.00 0.31 0.34 -0.00 -0.09 -0.11 0.00 13 1 0.02 -0.05 0.00 -0.06 0.15 0.00 0.18 -0.42 -0.00 14 1 -0.66 -0.01 -0.00 -0.43 0.04 -0.00 0.19 -0.00 0.00 15 1 0.11 0.10 0.00 -0.27 -0.39 -0.00 0.31 0.46 0.00 28 29 30 A' A' A' Frequencies -- 1440.5900 1501.0753 1536.9289 Red. masses -- 1.5684 2.2893 2.1980 Frc consts -- 1.9177 3.0392 3.0590 IR Inten -- 23.4735 7.7549 13.1615 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.01 -0.00 -0.10 0.03 0.00 -0.04 -0.13 -0.00 2 6 -0.01 0.01 0.00 0.13 0.06 -0.00 -0.13 0.07 0.00 3 6 0.01 -0.00 -0.00 0.05 -0.12 0.00 0.10 0.01 -0.00 4 6 0.00 -0.01 -0.00 -0.15 -0.05 0.00 -0.05 -0.12 0.00 5 6 -0.02 0.00 0.00 0.08 0.09 -0.00 -0.11 0.06 0.00 6 6 -0.04 -0.02 0.00 0.05 -0.15 -0.00 0.14 0.05 0.00 7 7 0.14 -0.02 -0.00 0.03 0.01 0.00 -0.04 -0.01 -0.00 8 7 -0.08 -0.05 -0.00 -0.04 0.02 0.00 -0.00 -0.01 0.00 9 8 -0.08 0.05 0.00 0.01 -0.00 -0.00 0.01 0.00 0.00 10 1 0.92 0.32 0.00 -0.11 -0.04 -0.00 -0.02 -0.01 0.00 11 1 0.03 -0.00 -0.00 -0.22 0.15 0.00 0.42 -0.00 -0.00 12 1 0.04 0.04 0.00 0.16 0.38 -0.00 0.32 0.35 0.00 13 1 -0.00 0.03 0.00 -0.25 0.60 0.00 0.08 0.10 -0.00 14 1 0.06 0.01 -0.00 -0.40 0.14 -0.00 0.47 0.00 0.00 15 1 0.03 0.03 0.00 -0.00 0.19 -0.00 0.34 0.36 0.00 31 32 33 A' A' A' Frequencies -- 1609.2367 1645.4625 1662.8367 Red. masses -- 5.5812 6.0418 5.7881 Frc consts -- 8.5157 9.6381 9.4294 IR Inten -- 75.6691 8.6557 8.7875 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.09 -0.00 0.03 0.22 0.00 0.23 0.14 -0.00 2 6 -0.11 -0.06 0.00 0.10 -0.16 -0.00 -0.30 -0.02 0.00 3 6 0.02 0.12 -0.00 -0.11 0.34 0.00 0.14 0.00 -0.00 4 6 -0.07 -0.12 0.00 -0.01 -0.25 -0.00 -0.22 -0.13 0.00 5 6 0.03 0.02 0.00 -0.15 0.16 -0.00 0.32 0.01 0.00 6 6 -0.06 -0.02 0.00 0.13 -0.30 -0.00 -0.18 -0.01 0.00 7 7 0.29 -0.23 -0.00 -0.07 0.09 0.00 -0.11 0.08 -0.00 8 7 -0.26 0.29 0.00 0.05 -0.08 -0.00 0.12 -0.10 -0.00 9 8 0.04 -0.04 -0.00 -0.01 0.01 0.00 -0.02 0.01 0.00 10 1 -0.63 -0.21 0.00 0.14 0.05 -0.00 0.21 0.07 0.00 11 1 0.02 0.03 -0.00 0.26 0.11 0.00 -0.39 0.12 -0.00 12 1 0.13 0.12 0.00 0.29 0.12 -0.00 0.09 0.29 -0.00 13 1 0.14 -0.15 0.00 0.21 -0.43 0.00 0.11 0.12 0.00 14 1 0.19 -0.10 -0.00 -0.15 -0.14 0.00 0.35 -0.10 -0.00 15 1 -0.12 -0.24 -0.00 -0.24 -0.12 -0.00 -0.10 -0.31 0.00 34 35 36 A' A' A' Frequencies -- 3187.4247 3197.5687 3208.4668 Red. masses -- 1.0856 1.0895 1.0934 Frc consts -- 6.4983 6.5634 6.6317 IR Inten -- 0.3838 12.4992 23.8818 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.00 -0.01 0.01 -0.00 -0.01 0.01 0.00 2 6 0.01 0.05 0.00 -0.01 -0.06 0.00 -0.00 -0.04 -0.00 3 6 -0.05 -0.02 0.00 -0.01 0.00 -0.00 -0.06 -0.02 0.00 4 6 0.03 -0.02 -0.00 0.05 -0.04 -0.00 -0.02 0.02 -0.00 5 6 0.00 0.01 0.00 0.00 0.02 0.00 -0.00 -0.04 0.00 6 6 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 7 7 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 8 7 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 9 8 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 10 1 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 11 1 -0.02 -0.15 -0.00 -0.04 -0.28 -0.00 0.07 0.48 -0.00 12 1 -0.36 0.27 0.00 -0.54 0.41 0.00 0.23 -0.18 0.00 13 1 0.60 0.25 -0.00 0.07 0.02 0.00 0.64 0.27 0.00 14 1 -0.07 -0.57 0.00 0.08 0.65 -0.00 0.05 0.40 -0.00 15 1 -0.09 0.07 0.00 0.10 -0.08 0.00 0.12 -0.09 -0.00 37 38 39 A' A' A' Frequencies -- 3218.6625 3231.4180 3497.9192 Red. masses -- 1.0956 1.0929 1.0633 Frc consts -- 6.6876 6.7240 7.6652 IR Inten -- 11.0242 2.2291 9.7289 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.00 -0.07 0.05 -0.00 0.00 -0.00 -0.00 2 6 0.00 0.01 0.00 0.01 0.02 0.00 0.00 -0.00 0.00 3 6 0.02 0.01 -0.00 0.01 0.00 -0.00 0.00 0.00 0.00 4 6 0.04 -0.03 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 5 6 -0.01 -0.07 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 6 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 7 7 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 8 7 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 9 8 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.02 -0.06 0.00 10 1 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.26 0.96 0.00 11 1 0.12 0.80 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 12 1 -0.39 0.30 -0.00 -0.03 0.02 -0.00 0.00 -0.00 0.00 13 1 -0.25 -0.11 0.00 -0.06 -0.02 0.00 -0.00 -0.00 0.00 14 1 -0.01 -0.11 -0.00 -0.03 -0.22 -0.00 -0.00 0.00 -0.00 15 1 -0.06 0.04 -0.00 0.77 -0.58 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 7 and mass 14.00307 Atom 8 has atomic number 7 and mass 14.00307 Atom 9 has atomic number 8 and mass 15.99491 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 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Molecular mass: 122.04801 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 344.414261 1904.816271 2249.230533 X 0.970202 -0.242297 0.000000 Y 0.242297 0.970202 0.000000 Z 0.000000 -0.000000 1.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.25148 0.04547 0.03851 Rotational constants (GHZ): 5.24003 0.94746 0.80238 Zero-point vibrational energy 300429.6 (Joules/Mol) 71.80441 (Kcal/Mol) Warning -- explicit consideration of 8 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 76.94 209.91 252.42 463.92 573.31 (Kelvin) 602.56 688.73 778.43 907.03 973.31 975.85 1013.57 1131.27 1239.16 1294.15 1358.90 1409.27 1442.13 1465.72 1513.93 1534.48 1600.89 1715.70 1720.42 1780.05 1943.14 1966.84 2072.69 2159.71 2211.30 2315.33 2367.45 2392.45 4585.99 4600.59 4616.27 4630.94 4649.29 5032.73 Zero-point correction= 0.114428 (Hartree/Particle) Thermal correction to Energy= 0.121796 Thermal correction to Enthalpy= 0.122740 Thermal correction to Gibbs Free Energy= 0.081864 Sum of electronic and zero-point Energies= -416.782420 Sum of electronic and thermal Energies= -416.775051 Sum of electronic and thermal Enthalpies= -416.774107 Sum of electronic and thermal Free Energies= -416.814983 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 76.428 27.662 86.031 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.312 Rotational 0.889 2.981 28.780 Vibrational 74.651 21.700 16.939 Vibration 1 0.596 1.976 4.684 Vibration 2 0.617 1.907 2.725 Vibration 3 0.627 1.873 2.376 Vibration 4 0.707 1.631 1.298 Vibration 5 0.765 1.473 0.968 Vibration 6 0.782 1.429 0.896 Vibration 7 0.835 1.297 0.714 Vibration 8 0.896 1.159 0.563 Q Log10(Q) Ln(Q) Total Bot 0.221389D-37 -37.654843 -86.703481 Total V=0 0.950949D+15 14.978157 34.488481 Vib (Bot) 0.960676D-51 -51.017423 -117.471958 Vib (Bot) 1 0.386422D+01 0.587062 1.351760 Vib (Bot) 2 0.139143D+01 0.143462 0.330333 Vib (Bot) 3 0.114660D+01 0.059414 0.136805 Vib (Bot) 4 0.582141D+00 -0.234972 -0.541043 Vib (Bot) 5 0.447805D+00 -0.348911 -0.803397 Vib (Bot) 6 0.419651D+00 -0.377112 -0.868332 Vib (Bot) 7 0.349777D+00 -0.456208 -1.050459 Vib (Bot) 8 0.292549D+00 -0.533801 -1.229123 Vib (V=0) 0.412646D+02 1.615578 3.720005 Vib (V=0) 1 0.439644D+01 0.643101 1.480794 Vib (V=0) 2 0.197854D+01 0.296345 0.682360 Vib (V=0) 3 0.175088D+01 0.243257 0.560119 Vib (V=0) 4 0.126739D+01 0.102910 0.236960 Vib (V=0) 5 0.117121D+01 0.068637 0.158042 Vib (V=0) 6 0.115277D+01 0.061742 0.142167 Vib (V=0) 7 0.111020D+01 0.045401 0.104540 Vib (V=0) 8 0.107930D+01 0.033141 0.076310 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.529968D+08 7.724250 17.785743 Rotational 0.434840D+06 5.638330 12.982734 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000066612 0.000000000 -0.000071366 2 6 0.000017906 0.000000000 -0.000026950 3 6 0.000015006 0.000000000 -0.000012066 4 6 -0.000048815 -0.000000000 0.000000220 5 6 -0.000093360 -0.000000000 -0.000140261 6 6 -0.000075346 -0.000000000 0.000021196 7 7 0.000116494 0.000000000 0.000162763 8 7 0.000000353 -0.000000000 -0.000009178 9 8 0.000071654 0.000000000 0.000055104 10 1 -0.000106170 -0.000000000 0.000011933 11 1 0.000021718 0.000000000 0.000028101 12 1 0.000004157 0.000000000 0.000000519 13 1 0.000019363 0.000000000 -0.000002845 14 1 0.000001357 -0.000000000 -0.000020105 15 1 -0.000010929 -0.000000000 0.000002937 ------------------------------------------------------------------- Cartesian Forces: Max 0.000162763 RMS 0.000049391 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000228033 RMS 0.000051677 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 --- 0.00174 0.01714 0.01761 0.01943 0.02347 Eigenvalues --- 0.02444 0.02661 0.02718 0.02793 0.02841 Eigenvalues --- 0.04339 0.09203 0.10962 0.11328 0.11688 Eigenvalues --- 0.12530 0.12801 0.18606 0.18733 0.19222 Eigenvalues --- 0.19619 0.22552 0.26127 0.29793 0.30955 Eigenvalues --- 0.35877 0.35976 0.36282 0.36506 0.36596 Eigenvalues --- 0.38948 0.42183 0.44479 0.45980 0.46973 Eigenvalues --- 0.47901 0.50068 0.51825 0.81801 Angle between quadratic step and forces= 25.53 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00041207 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.14D-12 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62866 -0.00004 0.00000 -0.00007 -0.00007 2.62859 R2 2.65442 -0.00012 0.00000 -0.00022 -0.00022 2.65420 R3 2.04902 0.00001 0.00000 -0.00000 -0.00000 2.04902 R4 2.64518 -0.00000 0.00000 0.00002 0.00002 2.64520 R5 2.05347 -0.00001 0.00000 -0.00003 -0.00003 2.05344 R6 2.63665 -0.00004 0.00000 -0.00011 -0.00011 2.63655 R7 2.05316 -0.00000 0.00000 -0.00001 -0.00001 2.05316 R8 2.63500 -0.00002 0.00000 0.00001 0.00001 2.63501 R9 2.05288 0.00000 0.00000 0.00002 0.00002 2.05289 R10 2.64448 -0.00013 0.00000 -0.00028 -0.00028 2.64420 R11 2.05145 0.00000 0.00000 -0.00000 -0.00000 2.05145 R12 2.68889 -0.00021 0.00000 -0.00039 -0.00039 2.68849 R13 2.35027 0.00000 0.00000 0.00008 0.00008 2.35036 R14 2.58448 -0.00007 0.00000 -0.00029 -0.00029 2.58420 R15 1.86474 -0.00011 0.00000 -0.00023 -0.00023 1.86451 A1 2.08505 -0.00003 0.00000 -0.00009 -0.00009 2.08495 A2 2.11125 0.00001 0.00000 -0.00005 -0.00005 2.11121 A3 2.08689 0.00002 0.00000 0.00014 0.00014 2.08703 A4 2.10396 -0.00000 0.00000 0.00003 0.00003 2.10399 A5 2.08617 -0.00001 0.00000 -0.00014 -0.00014 2.08603 A6 2.09306 0.00002 0.00000 0.00011 0.00011 2.09317 A7 2.09251 -0.00002 0.00000 -0.00007 -0.00007 2.09244 A8 2.09392 0.00003 0.00000 0.00018 0.00018 2.09411 A9 2.09675 -0.00001 0.00000 -0.00011 -0.00011 2.09664 A10 2.09340 0.00000 0.00000 0.00004 0.00004 2.09344 A11 2.09876 0.00000 0.00000 -0.00001 -0.00001 2.09875 A12 2.09102 -0.00000 0.00000 -0.00003 -0.00003 2.09100 A13 2.09683 -0.00003 0.00000 -0.00010 -0.00010 2.09673 A14 2.11820 -0.00002 0.00000 -0.00025 -0.00025 2.11795 A15 2.06815 0.00005 0.00000 0.00036 0.00036 2.06851 A16 2.09462 0.00008 0.00000 0.00020 0.00020 2.09482 A17 2.17718 -0.00002 0.00000 0.00001 0.00001 2.17718 A18 2.01139 -0.00005 0.00000 -0.00021 -0.00021 2.01118 A19 2.01647 -0.00023 0.00000 -0.00057 -0.00057 2.01590 A20 1.94195 0.00007 0.00000 0.00021 0.00021 1.94216 A21 1.83933 0.00000 0.00000 0.00016 0.00016 1.83949 D1 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D4 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D5 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D6 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D7 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D8 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D12 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D15 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D16 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D17 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D21 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D24 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 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 0.000228 0.000450 YES RMS Force 0.000052 0.000300 YES Maximum Displacement 0.001406 0.001800 YES RMS Displacement 0.000412 0.001200 YES Predicted change in Energy=-2.077058D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.391 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4047 -DE/DX = -0.0001 ! ! R3 R(1,15) 1.0843 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3998 -DE/DX = 0.0 ! ! R5 R(2,14) 1.0866 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3953 -DE/DX = 0.0 ! ! R7 R(3,13) 1.0865 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3944 -DE/DX = 0.0 ! ! R9 R(4,12) 1.0863 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3994 -DE/DX = -0.0001 ! ! R11 R(5,11) 1.0856 -DE/DX = 0.0 ! ! R12 R(6,7) 1.4229 -DE/DX = -0.0002 ! ! R13 R(7,8) 1.2437 -DE/DX = 0.0 ! ! R14 R(8,9) 1.3676 -DE/DX = -0.0001 ! ! R15 R(9,10) 0.9868 -DE/DX = -0.0001 ! ! A1 A(2,1,6) 119.4644 -DE/DX = 0.0 ! ! A2 A(2,1,15) 120.9659 -DE/DX = 0.0 ! ! A3 A(6,1,15) 119.5697 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.5481 -DE/DX = 0.0 ! ! A5 A(1,2,14) 119.5286 -DE/DX = 0.0 ! ! A6 A(3,2,14) 119.9233 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.8921 -DE/DX = 0.0 ! ! A8 A(2,3,13) 119.9729 -DE/DX = 0.0 ! ! A9 A(4,3,13) 120.135 -DE/DX = 0.0 ! ! A10 A(3,4,5) 119.943 -DE/DX = 0.0 ! ! A11 A(3,4,12) 120.2501 -DE/DX = 0.0 ! ! A12 A(5,4,12) 119.8069 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.1396 -DE/DX = 0.0 ! ! A14 A(4,5,11) 121.364 -DE/DX = 0.0 ! ! A15 A(6,5,11) 118.4964 -DE/DX = 0.0001 ! ! A16 A(1,6,5) 120.0128 -DE/DX = 0.0001 ! ! A17 A(1,6,7) 124.743 -DE/DX = 0.0 ! ! A18 A(5,6,7) 115.2442 -DE/DX = -0.0001 ! ! A19 A(6,7,8) 115.5352 -DE/DX = -0.0002 ! ! A20 A(7,8,9) 111.2655 -DE/DX = 0.0001 ! ! A21 A(8,9,10) 105.386 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,14) 180.0 -DE/DX = 0.0 ! ! D3 D(15,1,2,3) 180.0 -DE/DX = 0.0 ! ! D4 D(15,1,2,14) 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(15,1,6,5) 180.0 -DE/DX = 0.0 ! ! D8 D(15,1,6,7) 0.0 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D10 D(1,2,3,13) 180.0 -DE/DX = 0.0 ! ! D11 D(14,2,3,4) 180.0 -DE/DX = 0.0 ! ! D12 D(14,2,3,13) 0.0 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D14 D(2,3,4,12) 180.0 -DE/DX = 0.0 ! ! D15 D(13,3,4,5) 180.0 -DE/DX = 0.0 ! ! D16 D(13,3,4,12) 0.0 -DE/DX = 0.0 ! ! D17 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D18 D(3,4,5,11) 180.0 -DE/DX = 0.0 ! ! D19 D(12,4,5,6) 180.0 -DE/DX = 0.0 ! ! D20 D(12,4,5,11) 0.0 -DE/DX = 0.0 ! ! D21 D(4,5,6,1) 0.0 -DE/DX = 0.0 ! ! D22 D(4,5,6,7) 180.0 -DE/DX = 0.0 ! ! D23 D(11,5,6,1) 180.0 -DE/DX = 0.0 ! ! D24 D(11,5,6,7) 0.0 -DE/DX = 0.0 ! ! D25 D(1,6,7,8) 0.0 -DE/DX = 0.0 ! ! D26 D(5,6,7,8) 180.0 -DE/DX = 0.0 ! ! D27 D(6,7,8,9) 180.0 -DE/DX = 0.0 ! ! D28 D(7,8,9,10) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.868168D+00 0.220666D+01 0.736064D+01 x 0.544686D+00 0.138445D+01 0.461804D+01 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.676042D+00 0.171833D+01 0.573172D+01 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.814957D+02 0.120764D+02 0.134368D+02 aniso 0.930746D+02 0.137922D+02 0.153459D+02 xx 0.830523D+02 0.123071D+02 0.136935D+02 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.276806D+02 0.410185D+01 0.456392D+01 zx 0.853879D+01 0.126532D+01 0.140786D+01 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.133754D+03 0.198203D+02 0.220531D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.03297258 -0.00000000 -0.02288114 6 -1.63708647 -0.00000000 2.05958114 6 -0.65282477 -0.00000000 4.51482279 6 1.95786575 0.00000000 4.88392252 6 3.57977518 0.00000000 2.80723777 6 2.59469172 0.00000000 0.35308287 7 4.42457743 0.00000000 -1.61710405 7 3.56017632 0.00000000 -3.80264642 8 5.45511677 0.00000000 -5.56013132 1 7.04047360 0.00000000 -4.57834659 1 5.61752680 0.00000000 3.04395525 1 2.73362412 0.00000000 6.78457936 1 -1.92201657 -0.00000000 6.12871161 1 -3.67018051 -0.00000000 1.77101387 1 -0.78151655 -0.00000000 -1.93028027 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.868168D+00 0.220666D+01 0.736064D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.868168D+00 0.220666D+01 0.736064D+01 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.814957D+02 0.120764D+02 0.134368D+02 aniso 0.930746D+02 0.137922D+02 0.153459D+02 xx 0.946666D+02 0.140281D+02 0.156084D+02 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.276806D+02 0.410185D+01 0.456392D+01 zx -0.229540D+02 -0.340143D+01 -0.378460D+01 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.122140D+03 0.180993D+02 0.201381D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-3\Freq\RB3LYP\6-31G(d)\C6H6N2O1\BESSELMAN\12-Mar-20 21\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq\\C6H6ON2 syn\\0,1\C,-0.0211836442,0.,0.0015184014\C,0.0091952074, 0.,1.392211302\C,1.2299304886,0.,2.0771639111\C,2.4282605753,0.,1.3624 986968\C,2.407132893,0.,-0.0317216467\C,1.1864197944,0.,-0.7159536105\ N,1.2863506413,0.,-2.1353383812\N,0.2045476102,0.,-2.7489502071\O,0.40 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5,0.,0.00000918,-0.00007165,0.,-0.00005510,0.00010617,0.,-0.00001193,- 0.00002172,0.,-0.00002810,-0.00000416,0.,-0.00000052,-0.00001936,0.,0. 00000285,-0.00000136,0.,0.00002011,0.00001093,0.,-0.00000294\\\@ The archive entry for this job was punched. What some people mistake for the high cost of living is really the cost of living high. -- Doug Larson Job cpu time: 0 days 0 hours 9 minutes 26.6 seconds. Elapsed time: 0 days 0 hours 0 minutes 47.8 seconds. File lengths (MBytes): RWF= 45 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Fri Mar 12 13:06:47 2021.