Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/590996/Gau-7533.inp" -scrdir="/scratch/webmo-13362/590996/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 7534. 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 29-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; ---------------------------- C8H6O2N2 1,4-phthalazinediol ---------------------------- 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 H 6 B6 1 A5 2 D4 0 C 5 B7 6 A6 1 D5 0 N 8 B8 5 A7 6 D6 0 N 9 B9 8 A8 5 D7 0 C 10 B10 9 A9 8 D8 0 O 11 B11 10 A10 9 D9 0 H 12 B12 11 A11 10 D10 0 O 8 B13 5 A12 6 D11 0 H 14 B14 8 A13 5 D12 0 H 3 B15 4 A14 5 D13 0 H 2 B16 1 A15 6 D14 0 H 1 B17 2 A16 3 D15 0 Variables: B1 1.33971 B2 1.34123 B3 1.34674 B4 1.35138 B5 1.34123 B6 1.1038 B7 1.34788 B8 1.26356 B9 1.50061 B10 1.26356 B11 1.3625 B12 0.94106 B13 1.3625 B14 0.94106 B15 1.1038 B16 1.10409 B17 1.10409 A1 119.66989 A2 121.07877 A3 119.25134 A4 119.66989 A5 117.62193 A6 119.82319 A7 119.78876 A8 119.28577 A9 119.28577 A10 115.4926 A11 108.14946 A12 124.71864 A13 108.14946 A14 121.29929 A15 120.02821 A16 120.02821 D1 0. D2 0. D3 0. D4 180. D5 -180. D6 180. D7 0. D8 0. D9 180. D10 0. D11 0. D12 180. D13 -180. D14 -180. D15 -180. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3397 estimate D2E/DX2 ! ! R2 R(1,6) 1.3412 estimate D2E/DX2 ! ! R3 R(1,18) 1.1041 estimate D2E/DX2 ! ! R4 R(2,3) 1.3412 estimate D2E/DX2 ! ! R5 R(2,17) 1.1041 estimate D2E/DX2 ! ! R6 R(3,4) 1.3467 estimate D2E/DX2 ! ! R7 R(3,16) 1.1038 estimate D2E/DX2 ! ! R8 R(4,5) 1.3514 estimate D2E/DX2 ! ! R9 R(4,11) 1.3479 estimate D2E/DX2 ! ! R10 R(5,6) 1.3467 estimate D2E/DX2 ! ! R11 R(5,8) 1.3479 estimate D2E/DX2 ! ! R12 R(6,7) 1.1038 estimate D2E/DX2 ! ! R13 R(8,9) 1.2636 estimate D2E/DX2 ! ! R14 R(8,14) 1.3625 estimate D2E/DX2 ! ! R15 R(9,10) 1.5006 estimate D2E/DX2 ! ! R16 R(10,11) 1.2636 estimate D2E/DX2 ! ! R17 R(11,12) 1.3625 estimate D2E/DX2 ! ! R18 R(12,13) 0.9411 estimate D2E/DX2 ! ! R19 R(14,15) 0.9411 estimate D2E/DX2 ! ! A1 A(2,1,6) 119.6699 estimate D2E/DX2 ! ! A2 A(2,1,18) 120.0282 estimate D2E/DX2 ! ! A3 A(6,1,18) 120.3019 estimate D2E/DX2 ! ! A4 A(1,2,3) 119.6699 estimate D2E/DX2 ! ! A5 A(1,2,17) 120.0282 estimate D2E/DX2 ! ! A6 A(3,2,17) 120.3019 estimate D2E/DX2 ! ! A7 A(2,3,4) 121.0788 estimate D2E/DX2 ! ! A8 A(2,3,16) 117.6219 estimate D2E/DX2 ! ! A9 A(4,3,16) 121.2993 estimate D2E/DX2 ! ! A10 A(3,4,5) 119.2513 estimate D2E/DX2 ! ! A11 A(3,4,11) 119.8232 estimate D2E/DX2 ! ! A12 A(5,4,11) 120.9255 estimate D2E/DX2 ! ! A13 A(4,5,6) 119.2513 estimate D2E/DX2 ! ! A14 A(4,5,8) 120.9255 estimate D2E/DX2 ! ! A15 A(6,5,8) 119.8232 estimate D2E/DX2 ! ! A16 A(1,6,5) 121.0788 estimate D2E/DX2 ! ! A17 A(1,6,7) 117.6219 estimate D2E/DX2 ! ! A18 A(5,6,7) 121.2993 estimate D2E/DX2 ! ! A19 A(5,8,9) 119.7888 estimate D2E/DX2 ! ! A20 A(5,8,14) 124.7186 estimate D2E/DX2 ! ! A21 A(9,8,14) 115.4926 estimate D2E/DX2 ! ! A22 A(8,9,10) 119.2858 estimate D2E/DX2 ! ! A23 A(9,10,11) 119.2858 estimate D2E/DX2 ! ! A24 A(4,11,10) 119.7888 estimate D2E/DX2 ! ! A25 A(4,11,12) 124.7186 estimate D2E/DX2 ! ! A26 A(10,11,12) 115.4926 estimate D2E/DX2 ! ! A27 A(11,12,13) 108.1495 estimate D2E/DX2 ! ! A28 A(8,14,15) 108.1495 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.0 estimate D2E/DX2 ! ! D2 D(6,1,2,17) -180.0 estimate D2E/DX2 ! ! D3 D(18,1,2,3) -180.0 estimate D2E/DX2 ! ! D4 D(18,1,2,17) 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(18,1,6,5) 180.0 estimate D2E/DX2 ! ! D8 D(18,1,6,7) 0.0 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 0.0 estimate D2E/DX2 ! ! D10 D(1,2,3,16) 180.0 estimate D2E/DX2 ! ! D11 D(17,2,3,4) 180.0 estimate D2E/DX2 ! ! D12 D(17,2,3,16) 0.0 estimate D2E/DX2 ! ! D13 D(2,3,4,5) 0.0 estimate D2E/DX2 ! ! D14 D(2,3,4,11) 180.0 estimate D2E/DX2 ! ! D15 D(16,3,4,5) 180.0 estimate D2E/DX2 ! ! D16 D(16,3,4,11) 0.0 estimate D2E/DX2 ! ! D17 D(3,4,5,6) 0.0 estimate D2E/DX2 ! ! D18 D(3,4,5,8) 180.0 estimate D2E/DX2 ! ! D19 D(11,4,5,6) 180.0 estimate D2E/DX2 ! ! D20 D(11,4,5,8) 0.0 estimate D2E/DX2 ! ! D21 D(3,4,11,10) 180.0 estimate D2E/DX2 ! ! D22 D(3,4,11,12) 0.0 estimate D2E/DX2 ! ! D23 D(5,4,11,10) 0.0 estimate D2E/DX2 ! ! D24 D(5,4,11,12) -180.0 estimate D2E/DX2 ! ! D25 D(4,5,6,1) 0.0 estimate D2E/DX2 ! ! D26 D(4,5,6,7) 180.0 estimate D2E/DX2 ! ! D27 D(8,5,6,1) 180.0 estimate D2E/DX2 ! ! D28 D(8,5,6,7) 0.0 estimate D2E/DX2 ! ! D29 D(4,5,8,9) 0.0 estimate D2E/DX2 ! ! D30 D(4,5,8,14) 180.0 estimate D2E/DX2 ! ! D31 D(6,5,8,9) 180.0 estimate D2E/DX2 ! ! D32 D(6,5,8,14) 0.0 estimate D2E/DX2 ! ! D33 D(5,8,9,10) 0.0 estimate D2E/DX2 ! ! D34 D(14,8,9,10) 180.0 estimate D2E/DX2 ! ! D35 D(5,8,14,15) 180.0 estimate D2E/DX2 ! ! D36 D(9,8,14,15) 0.0 estimate D2E/DX2 ! ! D37 D(8,9,10,11) 0.0 estimate D2E/DX2 ! ! D38 D(9,10,11,4) 0.0 estimate D2E/DX2 ! ! D39 D(9,10,11,12) 180.0 estimate D2E/DX2 ! ! D40 D(4,11,12,13) 180.0 estimate D2E/DX2 ! ! D41 D(10,11,12,13) 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= 98 maximum allowed number of steps= 108. 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 1.339708 3 6 0 1.165383 0.000000 2.003619 4 6 0 2.340396 0.000000 1.345545 5 6 0 2.340396 0.000000 -0.005837 6 6 0 1.165383 0.000000 -0.663912 7 1 0 1.125938 0.000000 -1.767003 8 6 0 3.496658 0.000000 -0.698544 9 7 0 4.598724 0.000000 -0.080453 10 7 0 4.598724 0.000000 1.420161 11 6 0 3.496658 0.000000 2.038252 12 8 0 3.586794 -0.000000 3.397770 13 1 0 4.498470 -0.000000 3.631108 14 8 0 3.586794 0.000000 -2.058062 15 1 0 4.498470 0.000000 -2.291400 16 1 0 1.125938 0.000000 3.106711 17 1 0 -0.955895 -0.000000 1.892222 18 1 0 -0.955895 0.000000 -0.552514 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339708 0.000000 3 C 2.317889 1.341230 0.000000 4 C 2.699619 2.340403 1.346743 0.000000 5 C 2.340403 2.699619 2.327782 1.351382 0.000000 6 C 1.341230 2.317889 2.667531 2.327782 1.346743 7 H 2.095242 3.304450 3.770829 3.341087 2.139302 8 C 3.565751 4.047356 3.568827 2.348455 1.347882 9 N 4.599428 4.813016 4.016365 2.670865 2.259561 10 N 4.813016 4.599428 3.482564 2.259561 2.670865 11 C 4.047356 3.565751 2.331532 1.347882 2.348455 12 O 4.940641 4.135301 2.794081 2.401070 3.624645 13 H 5.781105 5.048440 3.709202 3.143419 4.229025 14 O 4.135301 4.940641 4.728688 3.624645 2.401070 15 H 5.048440 5.781105 5.436603 4.229025 3.143419 16 H 3.304450 2.095242 1.103797 2.139302 3.341087 17 H 2.119962 1.104087 2.124202 3.341316 3.803704 18 H 1.104087 2.119962 3.321693 3.803704 3.341316 6 7 8 9 10 6 C 0.000000 7 H 1.103797 0.000000 8 C 2.331532 2.600369 0.000000 9 N 3.482564 3.860660 1.263561 0.000000 10 N 4.016365 4.713625 2.388192 1.500614 0.000000 11 C 3.568827 4.483334 2.736796 2.388192 1.263561 12 O 4.728688 5.721075 4.097306 3.622436 2.221473 13 H 5.436603 6.365027 4.444042 3.712915 2.213218 14 O 2.794081 2.478009 1.362503 2.221473 3.622436 15 H 3.709202 3.413057 1.881706 2.213218 3.712915 16 H 3.770829 4.873715 4.483334 4.713625 3.860660 17 H 3.321693 4.209984 5.151437 5.894510 5.574643 18 H 2.124202 2.410190 4.454947 5.574643 5.894510 11 12 13 14 15 11 C 0.000000 12 O 1.362503 0.000000 13 H 1.881706 0.941062 0.000000 14 O 4.097306 5.455833 5.761754 0.000000 15 H 4.444042 5.761754 5.922507 0.941062 0.000000 16 H 2.600369 2.478009 3.413057 5.721075 6.365027 17 H 4.454947 4.785677 5.724842 6.020031 6.874066 18 H 5.151437 6.020031 6.874066 4.785677 5.724842 16 17 18 16 H 0.000000 17 H 2.410190 0.000000 18 H 4.209984 2.444736 0.000000 Stoichiometry C8H6N2O2 Framework group C2V[SGV(C8H6N2O2)] Deg. of freedom 17 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000000 0.669854 2.561156 2 6 0 -0.000000 -0.669854 2.561156 3 6 0 -0.000000 -1.333765 1.395773 4 6 0 -0.000000 -0.675691 0.220760 5 6 0 0.000000 0.675691 0.220760 6 6 0 0.000000 1.333765 1.395773 7 1 0 0.000000 2.436857 1.435218 8 6 0 0.000000 1.368398 -0.935502 9 7 0 0.000000 0.750307 -2.037568 10 7 0 -0.000000 -0.750307 -2.037568 11 6 0 -0.000000 -1.368398 -0.935502 12 8 0 0.000000 -2.727916 -1.025638 13 1 0 0.000000 -2.961254 -1.937314 14 8 0 0.000000 2.727916 -1.025638 15 1 0 0.000000 2.961254 -1.937314 16 1 0 -0.000000 -2.436857 1.435218 17 1 0 -0.000000 -1.222368 3.517051 18 1 0 0.000000 1.222368 3.517051 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2767350 1.2245344 0.6250450 Standard basis: 6-31G(d) (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A1 symmetry. There are 24 symmetry adapted cartesian basis functions of A2 symmetry. There are 24 symmetry adapted cartesian basis functions of B1 symmetry. There are 72 symmetry adapted cartesian basis functions of B2 symmetry. There are 72 symmetry adapted basis functions of A1 symmetry. There are 24 symmetry adapted basis functions of A2 symmetry. There are 24 symmetry adapted basis functions of B1 symmetry. There are 72 symmetry adapted basis functions of B2 symmetry. 192 basis functions, 360 primitive gaussians, 192 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 676.0707049014 Hartrees. NAtoms= 18 NActive= 18 NUniq= 9 SFac= 4.00D+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= 192 RedAO= T EigKep= 2.19D-04 NBF= 72 24 24 72 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 72 24 24 72 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 (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B1) (B2) (A1) (B2) (A2) (B1) (A1) (B1) (A2) (A1) (B1) (B2) (A2) Virtual (A2) (B1) (B1) (A2) (B2) (A1) (A1) (B2) (B2) (A1) (A2) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (B2) (A1) (B2) (A1) (B1) (A2) (A1) (B2) (A1) (B2) (A1) (B2) (A2) (B1) (A1) (A1) (B1) (B2) (A2) (B2) (A1) (B2) (B1) (B2) (A1) (B2) (A2) (A1) (B2) (A1) (A2) (A1) (B2) (B1) (B2) (A1) (A2) (B2) (A1) (B2) (A1) (B2) (B1) (A1) (B1) (B2) (A1) (B2) (A1) (A2) (B1) (B2) (B1) (A2) (A2) (B1) (A1) (A1) (B2) (B1) (B2) (A1) (B1) (B2) (A2) (A1) (A1) (B2) (A2) (A1) (A1) (A1) (B2) (B1) (A1) (B2) (B2) (B2) (A1) (A1) (A2) (B1) (B2) (A1) (A2) (B2) (A2) (B1) (B2) (A2) (A1) (A1) (B2) (B1) (B1) (B2) (A1) (A2) (A1) (B2) (A1) (B2) (A1) (B2) (A2) (A1) (A2) (B2) (B2) (B2) (B2) (A1) (A1) (B2) (B2) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (B2) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=217384887. 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) = -568.333743562 A.U. after 15 cycles NFock= 15 Conv=0.30D-08 -V/T= 2.0064 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (A1) (B2) (A2) (B2) (A1) (B1) (B2) (A1) (B1) (A1) (A2) (B1) (B2) (A2) Virtual (A2) (B1) (B1) (B2) (A1) (A2) (A1) (B2) (B2) (A1) (B2) (A2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (B1) (B2) (A2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (A2) (B1) (B2) (B1) (B2) (A1) (A2) (B2) (A1) (B1) (B2) (A2) (B2) (A1) (B2) (A1) (B2) (A1) (A2) (A1) (B1) (B2) (B2) (A1) (A2) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (B1) (A1) (B2) (A1) (A2) (B2) (B1) (B1) (A2) (A1) (A1) (B2) (B1) (A2) (B1) (B2) (A1) (B2) (B1) (A2) (A1) (A1) (B2) (A2) (A1) (A1) (A1) (B2) (B1) (A1) (B2) (B2) (B2) (A1) (A1) (A2) (B1) (B2) (A1) (A2) (B2) (A2) (B1) (B2) (A2) (A1) (A1) (B2) (B1) (B1) (B2) (A1) (A2) (A1) (B2) (B2) (A1) (A2) (A1) (B2) (A1) (A2) (B2) (B2) (B2) (A1) (B2) (A1) (B2) (B2) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -19.18511 -19.18511 -14.34752 -14.34741 -10.27606 Alpha occ. eigenvalues -- -10.27604 -10.20530 -10.20455 -10.19966 -10.19894 Alpha occ. eigenvalues -- -10.19808 -10.19798 -1.08931 -1.08327 -0.97559 Alpha occ. eigenvalues -- -0.90510 -0.84928 -0.80403 -0.78779 -0.68451 Alpha occ. eigenvalues -- -0.66111 -0.63762 -0.57744 -0.56603 -0.54856 Alpha occ. eigenvalues -- -0.51056 -0.48219 -0.47133 -0.47050 -0.44708 Alpha occ. eigenvalues -- -0.41965 -0.40676 -0.39952 -0.38940 -0.38303 Alpha occ. eigenvalues -- -0.36323 -0.32640 -0.29694 -0.28964 -0.28225 Alpha occ. eigenvalues -- -0.25580 -0.23888 Alpha virt. eigenvalues -- -0.04381 -0.03688 0.05374 0.07583 0.07863 Alpha virt. eigenvalues -- 0.09274 0.10006 0.13170 0.14582 0.16674 Alpha virt. eigenvalues -- 0.18433 0.22808 0.23682 0.25644 0.29399 Alpha virt. eigenvalues -- 0.29950 0.33945 0.34638 0.35621 0.40926 Alpha virt. eigenvalues -- 0.44786 0.48338 0.52103 0.53464 0.53719 Alpha virt. eigenvalues -- 0.54374 0.55169 0.55446 0.57242 0.59216 Alpha virt. eigenvalues -- 0.59743 0.60503 0.61193 0.61771 0.62141 Alpha virt. eigenvalues -- 0.63383 0.64687 0.67862 0.68914 0.69402 Alpha virt. eigenvalues -- 0.70817 0.75349 0.78613 0.78640 0.79868 Alpha virt. eigenvalues -- 0.80781 0.81014 0.81274 0.83703 0.85094 Alpha virt. eigenvalues -- 0.87638 0.89982 0.91643 0.93603 0.95524 Alpha virt. eigenvalues -- 0.96264 0.99323 1.01049 1.01718 1.03581 Alpha virt. eigenvalues -- 1.06684 1.10813 1.13572 1.13768 1.19654 Alpha virt. eigenvalues -- 1.20986 1.21271 1.22659 1.23591 1.31052 Alpha virt. eigenvalues -- 1.31329 1.33094 1.35591 1.36375 1.42679 Alpha virt. eigenvalues -- 1.43712 1.44798 1.46776 1.48959 1.49006 Alpha virt. eigenvalues -- 1.49510 1.52748 1.58154 1.62055 1.68240 Alpha virt. eigenvalues -- 1.70984 1.71453 1.73740 1.77767 1.78240 Alpha virt. eigenvalues -- 1.81861 1.83556 1.88032 1.91928 1.92017 Alpha virt. eigenvalues -- 1.92075 1.94812 1.96831 1.99898 2.02707 Alpha virt. eigenvalues -- 2.04454 2.07570 2.10317 2.13370 2.13387 Alpha virt. eigenvalues -- 2.21511 2.21600 2.24271 2.27817 2.31533 Alpha virt. eigenvalues -- 2.32483 2.33614 2.37183 2.40881 2.42707 Alpha virt. eigenvalues -- 2.43756 2.52728 2.53625 2.54169 2.55508 Alpha virt. eigenvalues -- 2.63203 2.64201 2.67322 2.68717 2.75234 Alpha virt. eigenvalues -- 2.75358 2.76824 2.80120 2.81380 2.89491 Alpha virt. eigenvalues -- 2.90505 2.98745 3.02038 3.03416 3.13623 Alpha virt. eigenvalues -- 3.25084 3.57035 3.68463 3.76069 4.06484 Alpha virt. eigenvalues -- 4.11051 4.11567 4.14248 4.14575 4.27750 Alpha virt. eigenvalues -- 4.32830 4.42555 4.48292 4.57572 4.96736 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.908698 0.519217 0.001342 -0.056771 0.029240 0.436003 2 C 0.519217 4.908698 0.436003 0.029240 -0.056771 0.001342 3 C 0.001342 0.436003 5.357869 0.351957 -0.054734 -0.130866 4 C -0.056771 0.029240 0.351957 4.988453 0.489951 -0.054734 5 C 0.029240 -0.056771 -0.054734 0.489951 4.988453 0.351957 6 C 0.436003 0.001342 -0.130866 -0.054734 0.351957 5.357869 7 H -0.049353 0.005503 0.000861 0.004456 -0.040846 0.367276 8 C 0.014324 -0.002588 0.035722 -0.006426 0.248703 -0.144518 9 N -0.000766 0.000097 -0.001469 -0.084516 0.008799 0.020113 10 N 0.000097 -0.000766 0.020113 0.008799 -0.084516 -0.001469 11 C -0.002588 0.014324 -0.144518 0.248703 -0.006426 0.035722 12 O 0.000006 0.000504 0.000302 -0.067591 0.003784 -0.000090 13 H -0.000002 0.000025 -0.001478 0.009185 0.000601 0.000018 14 O 0.000504 0.000006 -0.000090 0.003784 -0.067591 0.000302 15 H 0.000025 -0.000002 0.000018 0.000601 0.009185 -0.001478 16 H 0.005503 -0.049353 0.367276 -0.040846 0.004456 0.000861 17 H -0.041567 0.354843 -0.034637 0.002249 0.001688 0.004559 18 H 0.354843 -0.041567 0.004559 0.001688 0.002249 -0.034637 7 8 9 10 11 12 1 C -0.049353 0.014324 -0.000766 0.000097 -0.002588 0.000006 2 C 0.005503 -0.002588 0.000097 -0.000766 0.014324 0.000504 3 C 0.000861 0.035722 -0.001469 0.020113 -0.144518 0.000302 4 C 0.004456 -0.006426 -0.084516 0.008799 0.248703 -0.067591 5 C -0.040846 0.248703 0.008799 -0.084516 -0.006426 0.003784 6 C 0.367276 -0.144518 0.020113 -0.001469 0.035722 -0.000090 7 H 0.559887 -0.012525 0.000553 -0.000017 -0.000192 0.000000 8 C -0.012525 4.892804 0.332554 -0.008520 -0.118761 -0.000153 9 N 0.000553 0.332554 7.052957 0.169816 -0.008520 0.003561 10 N -0.000017 -0.008520 0.169816 7.052957 0.332554 -0.108267 11 C -0.000192 -0.118761 -0.008520 0.332554 4.892804 0.326524 12 O 0.000000 -0.000153 0.003561 -0.108267 0.326524 8.226857 13 H -0.000000 -0.000130 -0.000209 0.012937 -0.024537 0.242397 14 O 0.007709 0.326524 -0.108267 0.003561 -0.000153 0.000000 15 H -0.000340 -0.024537 0.012937 -0.000209 -0.000130 -0.000000 16 H 0.000023 -0.000192 -0.000017 0.000553 -0.012525 0.007709 17 H -0.000236 0.000027 -0.000000 0.000003 -0.000286 -0.000006 18 H -0.006290 -0.000286 0.000003 -0.000000 0.000027 0.000000 13 14 15 16 17 18 1 C -0.000002 0.000504 0.000025 0.005503 -0.041567 0.354843 2 C 0.000025 0.000006 -0.000002 -0.049353 0.354843 -0.041567 3 C -0.001478 -0.000090 0.000018 0.367276 -0.034637 0.004559 4 C 0.009185 0.003784 0.000601 -0.040846 0.002249 0.001688 5 C 0.000601 -0.067591 0.009185 0.004456 0.001688 0.002249 6 C 0.000018 0.000302 -0.001478 0.000861 0.004559 -0.034637 7 H -0.000000 0.007709 -0.000340 0.000023 -0.000236 -0.006290 8 C -0.000130 0.326524 -0.024537 -0.000192 0.000027 -0.000286 9 N -0.000209 -0.108267 0.012937 -0.000017 -0.000000 0.000003 10 N 0.012937 0.003561 -0.000209 0.000553 0.000003 -0.000000 11 C -0.024537 -0.000153 -0.000130 -0.012525 -0.000286 0.000027 12 O 0.242397 0.000000 -0.000000 0.007709 -0.000006 0.000000 13 H 0.342619 -0.000000 -0.000000 -0.000340 -0.000000 -0.000000 14 O -0.000000 8.226857 0.242397 0.000000 0.000000 -0.000006 15 H -0.000000 0.242397 0.342619 -0.000000 -0.000000 -0.000000 16 H -0.000340 0.000000 -0.000000 0.559887 -0.006290 -0.000236 17 H -0.000000 0.000000 -0.000000 -0.006290 0.587983 -0.006239 18 H -0.000000 -0.000006 -0.000000 -0.000236 -0.006239 0.587983 Mulliken charges: 1 1 C -0.118755 2 C -0.118755 3 C -0.208230 4 C 0.171818 5 C 0.171818 6 C -0.208230 7 H 0.163530 8 C 0.467978 9 N -0.397627 10 N -0.397627 11 C 0.467978 12 O -0.635539 13 H 0.418915 14 O -0.635539 15 H 0.418915 16 H 0.163530 17 H 0.137910 18 H 0.137910 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.019155 2 C 0.019155 3 C -0.044700 4 C 0.171818 5 C 0.171818 6 C -0.044700 8 C 0.467978 9 N -0.397627 10 N -0.397627 11 C 0.467978 12 O -0.216624 14 O -0.216624 Electronic spatial extent (au): = 1708.9110 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= 0.0000 Z= 2.6094 Tot= 2.6094 Quadrupole moment (field-independent basis, Debye-Ang): XX= -68.0159 YY= -60.1509 ZZ= -64.0354 XY= 0.0000 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.9485 YY= 3.9165 ZZ= 0.0320 XY= 0.0000 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= 0.0000 ZZZ= 22.7336 XYY= -0.0000 XXY= 0.0000 XXZ= -7.8737 XZZ= 0.0000 YZZ= -0.0000 YYZ= -26.2858 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -62.5869 YYYY= -905.5625 ZZZZ= -1097.2994 XXXY= -0.0000 XXXZ= 0.0000 YYYX= -0.0000 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -177.7424 XXZZ= -208.9928 YYZZ= -244.3170 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= -0.0000 N-N= 6.760707049014D+02 E-N=-2.677937696798D+03 KE= 5.646971356194D+02 Symmetry A1 KE= 2.755922877616D+02 Symmetry A2 KE= 9.939138876577D+00 Symmetry B1 KE= 1.149780540235D+01 Symmetry B2 KE= 2.676679035788D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.054143647 0.000000000 -0.045169640 2 6 -0.054143647 -0.000000000 0.045169640 3 6 -0.026542450 -0.000000000 0.069272870 4 6 -0.034100646 -0.000000000 0.024815672 5 6 -0.034100646 0.000000000 -0.024815672 6 6 -0.026542450 0.000000000 -0.069272870 7 1 0.006682673 -0.000000000 0.011466037 8 6 0.059765982 -0.000000000 -0.035013813 9 7 0.057888141 -0.000000000 0.076888062 10 7 0.057888141 0.000000000 -0.076888062 11 6 0.059765981 -0.000000000 0.035013814 12 8 -0.052993715 0.000000000 -0.007290309 13 1 0.033919910 -0.000000000 0.002389848 14 8 -0.052993715 0.000000000 0.007290309 15 1 0.033919910 -0.000000000 -0.002389848 16 1 0.006682673 0.000000000 -0.011466037 17 1 0.009523753 -0.000000000 -0.004242645 18 1 0.009523753 -0.000000000 0.004242645 ------------------------------------------------------------------- Cartesian Forces: Max 0.076888062 RMS 0.033674405 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.087938850 RMS 0.026115867 Search for a local minimum. Step number 1 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.02103 0.02188 0.02188 0.02767 0.02774 Eigenvalues --- 0.02774 0.02791 0.02826 0.02827 0.02829 Eigenvalues --- 0.02870 0.02873 0.02878 0.02924 0.03056 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.22000 0.22589 0.24496 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.31751 Eigenvalues --- 0.33234 0.33234 0.33266 0.33266 0.47355 Eigenvalues --- 0.49732 0.52445 0.52445 0.52500 0.54145 Eigenvalues --- 0.55394 0.56270 0.56373 0.57062 0.59755 Eigenvalues --- 0.59755 0.74439 0.77086 RFO step: Lambda=-1.00349183D-01 EMin= 2.10285236D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.701 Iteration 1 RMS(Cart)= 0.05365326 RMS(Int)= 0.00074872 Iteration 2 RMS(Cart)= 0.00106343 RMS(Int)= 0.00029164 Iteration 3 RMS(Cart)= 0.00000072 RMS(Int)= 0.00029164 ClnCor: largest displacement from symmetrization is 6.05D-10 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53168 0.07368 0.00000 0.07641 0.07629 2.60797 R2 2.53456 0.05498 0.00000 0.05740 0.05734 2.59190 R3 2.08642 -0.01037 0.00000 -0.01681 -0.01681 2.06961 R4 2.53456 0.05498 0.00000 0.05740 0.05734 2.59190 R5 2.08642 -0.01037 0.00000 -0.01681 -0.01681 2.06961 R6 2.54497 0.06850 0.00000 0.07325 0.07331 2.61829 R7 2.08587 -0.01170 0.00000 -0.01895 -0.01895 2.06693 R8 2.55374 0.05644 0.00000 0.06436 0.06513 2.61887 R9 2.54713 0.08794 0.00000 0.09560 0.09591 2.64304 R10 2.54497 0.06850 0.00000 0.07325 0.07331 2.61829 R11 2.54713 0.08794 0.00000 0.09560 0.09591 2.64304 R12 2.08587 -0.01170 0.00000 -0.01895 -0.01895 2.06693 R13 2.38778 0.06201 0.00000 0.04815 0.04783 2.43562 R14 2.57476 -0.00615 0.00000 -0.00691 -0.00691 2.56785 R15 2.83575 -0.05334 0.00000 -0.09270 -0.09336 2.74239 R16 2.38778 0.06201 0.00000 0.04815 0.04783 2.43562 R17 2.57476 -0.00615 0.00000 -0.00691 -0.00691 2.56785 R18 1.77835 0.03345 0.00000 0.03362 0.03362 1.81197 R19 1.77835 0.03345 0.00000 0.03362 0.03362 1.81197 A1 2.08863 0.00153 0.00000 0.00395 0.00397 2.09260 A2 2.09489 0.00037 0.00000 0.00110 0.00109 2.09597 A3 2.09966 -0.00191 0.00000 -0.00505 -0.00506 2.09461 A4 2.08863 0.00153 0.00000 0.00395 0.00397 2.09260 A5 2.09489 0.00037 0.00000 0.00110 0.00109 2.09597 A6 2.09966 -0.00191 0.00000 -0.00505 -0.00506 2.09461 A7 2.11322 -0.00411 0.00000 -0.00726 -0.00707 2.10616 A8 2.05289 0.00859 0.00000 0.02124 0.02115 2.07404 A9 2.11707 -0.00448 0.00000 -0.01398 -0.01408 2.10299 A10 2.08133 0.00258 0.00000 0.00331 0.00310 2.08443 A11 2.09131 0.02676 0.00000 0.04775 0.04697 2.13828 A12 2.11055 -0.02934 0.00000 -0.05106 -0.05007 2.06048 A13 2.08133 0.00258 0.00000 0.00331 0.00310 2.08443 A14 2.11055 -0.02934 0.00000 -0.05106 -0.05007 2.06048 A15 2.09131 0.02676 0.00000 0.04775 0.04697 2.13828 A16 2.11322 -0.00411 0.00000 -0.00726 -0.00707 2.10616 A17 2.05289 0.00859 0.00000 0.02124 0.02115 2.07404 A18 2.11707 -0.00448 0.00000 -0.01398 -0.01408 2.10299 A19 2.09071 0.02663 0.00000 0.05463 0.05479 2.14550 A20 2.17675 -0.03198 0.00000 -0.06468 -0.06476 2.11199 A21 2.01573 0.00535 0.00000 0.01005 0.00997 2.02570 A22 2.08193 0.00271 0.00000 -0.00358 -0.00472 2.07721 A23 2.08193 0.00271 0.00000 -0.00358 -0.00472 2.07721 A24 2.09071 0.02663 0.00000 0.05463 0.05479 2.14550 A25 2.17675 -0.03198 0.00000 -0.06468 -0.06476 2.11199 A26 2.01573 0.00535 0.00000 0.01005 0.00997 2.02570 A27 1.88756 -0.01084 0.00000 -0.02920 -0.02920 1.85836 A28 1.88756 -0.01084 0.00000 -0.02920 -0.02920 1.85836 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 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D22 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D24 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 D29 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D31 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D32 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D33 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D34 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D35 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D36 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D37 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D38 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D39 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D40 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D41 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.087939 0.000450 NO RMS Force 0.026116 0.000300 NO Maximum Displacement 0.158945 0.001800 NO RMS Displacement 0.053382 0.001200 NO Predicted change in Energy=-5.019018D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.074347 0.000000 -0.020185 2 6 0 -0.074347 -0.000000 1.359893 3 6 0 1.114699 -0.000000 2.043550 4 6 0 2.321456 -0.000000 1.362777 5 6 0 2.321456 -0.000000 -0.023069 6 6 0 1.114699 0.000000 -0.703843 7 1 0 1.094394 0.000000 -1.797424 8 6 0 3.555728 -0.000000 -0.680910 9 7 0 4.682835 -0.000000 -0.055752 10 7 0 4.682835 -0.000000 1.395460 11 6 0 3.555728 -0.000000 2.020618 12 8 0 3.625693 -0.000000 3.377664 13 1 0 4.557956 -0.000000 3.601909 14 8 0 3.625693 0.000000 -2.037956 15 1 0 4.557956 -0.000000 -2.262201 16 1 0 1.094394 -0.000000 3.137132 17 1 0 -1.021946 -0.000000 1.908987 18 1 0 -1.021945 0.000000 -0.569279 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380079 0.000000 3 C 2.381772 1.371575 0.000000 4 C 2.766308 2.395805 1.385538 0.000000 5 C 2.395805 2.766308 2.393153 1.385846 0.000000 6 C 1.371575 2.381772 2.747393 2.393153 1.385538 7 H 2.127095 3.366691 3.841028 3.390067 2.157318 8 C 3.689715 4.164411 3.658046 2.387484 1.398635 9 N 4.757314 4.963348 4.139887 2.754693 2.361604 10 N 4.963348 4.757314 3.626515 2.361604 2.754693 11 C 4.164411 3.689715 2.441136 1.398635 2.387484 12 O 5.023513 4.214463 2.843405 2.400168 3.642255 13 H 5.880289 5.146345 3.779484 3.164751 4.259390 14 O 4.214463 5.023513 4.792055 3.642255 2.400168 15 H 5.146345 5.880289 5.513213 4.259390 3.164751 16 H 3.366691 2.127095 1.093770 2.157318 3.390067 17 H 2.149337 1.095193 2.140878 3.387725 3.861499 18 H 1.095193 2.149337 3.375223 3.861499 3.387725 6 7 8 9 10 6 C 0.000000 7 H 1.093770 0.000000 8 C 2.441136 2.702734 0.000000 9 N 3.626515 3.988775 1.288872 0.000000 10 N 4.139887 4.803272 2.362559 1.451213 0.000000 11 C 3.658046 4.542643 2.701528 2.362559 1.288872 12 O 4.792055 5.760991 4.059177 3.592478 2.246482 13 H 5.513213 6.414754 4.398523 3.659793 2.209980 14 O 2.843405 2.542702 1.358849 2.246482 3.592478 15 H 3.779484 3.494608 1.872150 2.209980 3.659793 16 H 3.841028 4.934556 4.542643 4.803272 3.988775 17 H 3.375223 4.268064 5.259530 6.033632 5.727846 18 H 2.140878 2.446882 4.579034 5.727846 6.033632 11 12 13 14 15 11 C 0.000000 12 O 1.358849 0.000000 13 H 1.872150 0.958854 0.000000 14 O 4.059177 5.415621 5.716397 0.000000 15 H 4.398523 5.716397 5.864111 0.958854 0.000000 16 H 2.702734 2.542702 3.494608 5.760991 6.414754 17 H 4.579034 4.874173 5.831063 6.097451 6.966643 18 H 5.259530 6.097451 6.966643 4.874173 5.831063 16 17 18 16 H 0.000000 17 H 2.446882 0.000000 18 H 4.268064 2.478265 0.000000 Stoichiometry C8H6N2O2 Framework group C2V[SGV(C8H6N2O2)] Deg. of freedom 17 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.690039 2.643895 2 6 0 -0.000000 -0.690039 2.643895 3 6 0 0.000000 -1.373697 1.454849 4 6 0 0.000000 -0.692923 0.248091 5 6 0 0.000000 0.692923 0.248091 6 6 0 0.000000 1.373697 1.454849 7 1 0 0.000000 2.467278 1.475154 8 6 0 0.000000 1.350764 -0.986180 9 7 0 0.000000 0.725606 -2.113287 10 7 0 -0.000000 -0.725606 -2.113287 11 6 0 -0.000000 -1.350764 -0.986180 12 8 0 0.000000 -2.707810 -1.056145 13 1 0 0.000000 -2.932055 -1.988409 14 8 0 0.000000 2.707810 -1.056145 15 1 0 0.000000 2.932055 -1.988409 16 1 0 -0.000000 -2.467278 1.475154 17 1 0 0.000000 -1.239133 3.591493 18 1 0 0.000000 1.239133 3.591493 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2826046 1.1427110 0.6043116 Standard basis: 6-31G(d) (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A1 symmetry. There are 24 symmetry adapted cartesian basis functions of A2 symmetry. There are 24 symmetry adapted cartesian basis functions of B1 symmetry. There are 72 symmetry adapted cartesian basis functions of B2 symmetry. There are 72 symmetry adapted basis functions of A1 symmetry. There are 24 symmetry adapted basis functions of A2 symmetry. There are 24 symmetry adapted basis functions of B1 symmetry. There are 72 symmetry adapted basis functions of B2 symmetry. 192 basis functions, 360 primitive gaussians, 192 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 664.8243313115 Hartrees. NAtoms= 18 NActive= 18 NUniq= 9 SFac= 4.00D+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= 192 RedAO= T EigKep= 2.89D-04 NBF= 72 24 24 72 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 72 24 24 72 Initial guess from the checkpoint file: "/scratch/webmo-13362/590996/Gau-7534.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (A1) (B2) (A2) (B2) (A1) (B1) (B2) (A1) (B1) (A1) (A2) (B1) (B2) (A2) Virtual (A2) (B1) (B1) (B2) (A1) (A2) (A1) (B2) (B2) (A1) (B2) (A2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (B1) (B2) (A2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (A2) (B1) (B2) (B1) (B2) (A1) (A2) (B2) (A1) (B1) (B2) (A2) (B2) (A1) (B2) (A1) (B2) (A1) (A2) (A1) (B1) (B2) (B2) (A1) (A2) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (B1) (A1) (B2) (A1) (A2) (B2) (B1) (B1) (A2) (A1) (A1) (B2) (B1) (A2) (B1) (B2) (A1) (B2) (B1) (A2) (A1) (A1) (B2) (A2) (A1) (A1) (A1) (B2) (B1) (A1) (B2) (B2) (B2) (A1) (A1) (A2) (B1) (B2) (A1) (A2) (B2) (A2) (B1) (B2) (A2) (A1) (A1) (B2) (B1) (B1) (B2) (A1) (A2) (A1) (B2) (B2) (A1) (A2) (A1) (B2) (A1) (A2) (B2) (B2) (B2) (A1) (B2) (A1) (B2) (B2) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (B2) 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. Keep R1 ints in memory in symmetry-blocked form, NReq=217384887. 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) = -568.382381498 A.U. after 13 cycles NFock= 13 Conv=0.67D-08 -V/T= 2.0083 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.016575403 0.000000000 -0.018048213 2 6 -0.016575403 -0.000000000 0.018048213 3 6 -0.012900012 -0.000000000 0.027048844 4 6 -0.016072591 -0.000000000 0.014876280 5 6 -0.016072591 0.000000000 -0.014876280 6 6 -0.012900011 0.000000000 -0.027048844 7 1 0.003963779 -0.000000000 0.005732101 8 6 0.028139604 -0.000000000 -0.010696608 9 7 0.018700873 -0.000000000 0.049686525 10 7 0.018700874 0.000000000 -0.049686525 11 6 0.028139604 -0.000000000 0.010696608 12 8 -0.025734390 0.000000000 -0.003846337 13 1 0.015348154 -0.000000000 0.001193192 14 8 -0.025734390 0.000000000 0.003846337 15 1 0.015348154 -0.000000000 -0.001193192 16 1 0.003963779 0.000000000 -0.005732101 17 1 0.005129986 -0.000000000 -0.002370225 18 1 0.005129986 -0.000000000 0.002370225 ------------------------------------------------------------------- Cartesian Forces: Max 0.049686525 RMS 0.015749707 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.039948594 RMS 0.010311695 Search for a local minimum. Step number 2 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -4.86D-02 DEPred=-5.02D-02 R= 9.69D-01 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 8.9989D-01 Trust test= 9.69D-01 RLast= 3.00D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02133 0.02188 0.02188 0.02770 0.02775 Eigenvalues --- 0.02778 0.02815 0.02826 0.02828 0.02829 Eigenvalues --- 0.02870 0.02873 0.02878 0.02945 0.03064 Eigenvalues --- 0.15972 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16066 0.22000 0.22445 0.24501 0.24522 Eigenvalues --- 0.25000 0.25000 0.25000 0.25843 0.29423 Eigenvalues --- 0.33223 0.33234 0.33266 0.33270 0.47866 Eigenvalues --- 0.50029 0.52278 0.52418 0.52445 0.54382 Eigenvalues --- 0.55662 0.56376 0.56784 0.59425 0.59755 Eigenvalues --- 0.62220 0.74390 0.78264 RFO step: Lambda=-6.32324112D-03 EMin= 2.13347972D-02 Quartic linear search produced a step of 0.77850. Iteration 1 RMS(Cart)= 0.03811217 RMS(Int)= 0.00080355 Iteration 2 RMS(Cart)= 0.00113356 RMS(Int)= 0.00046267 Iteration 3 RMS(Cart)= 0.00000039 RMS(Int)= 0.00046267 ClnCor: largest displacement from symmetrization is 1.64D-10 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60797 0.02829 0.05939 -0.00084 0.05837 2.66635 R2 2.59190 0.01621 0.04464 -0.01564 0.02891 2.62081 R3 2.06961 -0.00563 -0.01308 -0.00936 -0.02244 2.04717 R4 2.59190 0.01621 0.04464 -0.01564 0.02891 2.62081 R5 2.06961 -0.00563 -0.01308 -0.00936 -0.02244 2.04717 R6 2.61829 0.02203 0.05707 -0.01361 0.04356 2.66184 R7 2.06693 -0.00580 -0.01475 -0.00770 -0.02245 2.04448 R8 2.61887 0.02189 0.05070 0.00116 0.05305 2.67192 R9 2.64304 0.03137 0.07467 -0.00781 0.06729 2.71032 R10 2.61829 0.02203 0.05707 -0.01361 0.04356 2.66184 R11 2.64304 0.03137 0.07467 -0.00781 0.06729 2.71032 R12 2.06693 -0.00580 -0.01475 -0.00770 -0.02245 2.04448 R13 2.43562 0.02108 0.03724 -0.00744 0.02930 2.46492 R14 2.56785 -0.00318 -0.00538 -0.00275 -0.00813 2.55972 R15 2.74239 -0.03995 -0.07268 -0.10974 -0.18343 2.55896 R16 2.43562 0.02108 0.03724 -0.00744 0.02930 2.46492 R17 2.56785 -0.00318 -0.00538 -0.00275 -0.00813 2.55972 R18 1.81197 0.01520 0.02617 0.00663 0.03280 1.84477 R19 1.81197 0.01520 0.02617 0.00663 0.03280 1.84477 A1 2.09260 0.00195 0.00309 0.01036 0.01350 2.10610 A2 2.09597 -0.00043 0.00085 -0.00358 -0.00276 2.09322 A3 2.09461 -0.00151 -0.00394 -0.00678 -0.01074 2.08387 A4 2.09260 0.00195 0.00309 0.01036 0.01350 2.10610 A5 2.09597 -0.00043 0.00085 -0.00358 -0.00276 2.09322 A6 2.09461 -0.00151 -0.00394 -0.00678 -0.01074 2.08387 A7 2.10616 -0.00407 -0.00550 -0.01965 -0.02484 2.08132 A8 2.07404 0.00602 0.01646 0.02852 0.04483 2.11886 A9 2.10299 -0.00195 -0.01096 -0.00887 -0.01999 2.08300 A10 2.08443 0.00212 0.00241 0.00928 0.01134 2.09577 A11 2.13828 0.01060 0.03657 0.00470 0.04003 2.17831 A12 2.06048 -0.01272 -0.03898 -0.01399 -0.05137 2.00910 A13 2.08443 0.00212 0.00241 0.00928 0.01134 2.09577 A14 2.06048 -0.01272 -0.03898 -0.01399 -0.05137 2.00910 A15 2.13828 0.01060 0.03657 0.00470 0.04003 2.17831 A16 2.10616 -0.00407 -0.00550 -0.01965 -0.02484 2.08132 A17 2.07404 0.00602 0.01646 0.02852 0.04483 2.11886 A18 2.10299 -0.00195 -0.01096 -0.00887 -0.01999 2.08300 A19 2.14550 0.01001 0.04265 0.00330 0.04618 2.19168 A20 2.11199 -0.01594 -0.05042 -0.03086 -0.08139 2.03060 A21 2.02570 0.00594 0.00776 0.02756 0.03520 2.06090 A22 2.07721 0.00271 -0.00368 0.01069 0.00519 2.08240 A23 2.07721 0.00271 -0.00368 0.01069 0.00519 2.08240 A24 2.14550 0.01001 0.04265 0.00330 0.04618 2.19168 A25 2.11199 -0.01594 -0.05042 -0.03086 -0.08139 2.03060 A26 2.02570 0.00594 0.00776 0.02756 0.03520 2.06090 A27 1.85836 -0.00440 -0.02273 -0.00743 -0.03017 1.82819 A28 1.85836 -0.00440 -0.02273 -0.00743 -0.03017 1.82819 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 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D22 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D24 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 D29 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D31 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D32 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D33 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D34 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D35 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D36 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D37 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D38 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D39 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D40 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D41 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.039949 0.000450 NO RMS Force 0.010312 0.000300 NO Maximum Displacement 0.101239 0.001800 NO RMS Displacement 0.038014 0.001200 NO Predicted change in Energy=-1.153026D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.111395 0.000000 -0.035631 2 6 0 -0.111395 -0.000000 1.375339 3 6 0 1.081473 -0.000000 2.082782 4 6 0 2.300377 -0.000000 1.376814 5 6 0 2.300378 -0.000000 -0.037106 6 6 0 1.081473 0.000000 -0.743074 7 1 0 1.095284 0.000000 -1.824876 8 6 0 3.599042 -0.000000 -0.645809 9 7 0 4.736408 -0.000000 -0.007219 10 7 0 4.736408 -0.000000 1.346927 11 6 0 3.599042 -0.000000 1.985517 12 8 0 3.628159 -0.000000 3.339751 13 1 0 4.577333 -0.000000 3.567909 14 8 0 3.628159 0.000000 -2.000043 15 1 0 4.577333 -0.000000 -2.228201 16 1 0 1.095284 -0.000000 3.164583 17 1 0 -1.050213 -0.000000 1.915889 18 1 0 -1.050213 0.000000 -0.576181 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410969 0.000000 3 C 2.431174 1.386871 0.000000 4 C 2.794933 2.411773 1.408587 0.000000 5 C 2.411773 2.794933 2.445333 1.413921 0.000000 6 C 1.386871 2.431174 2.825855 2.445333 1.408587 7 H 2.158118 3.420153 3.907682 3.420975 2.156008 8 C 3.760274 4.225208 3.712595 2.403650 1.434241 9 N 4.847887 5.041098 4.210303 2.801748 2.436214 10 N 5.041098 4.847887 3.728275 2.436214 2.801748 11 C 4.225208 3.760274 2.519447 1.434241 2.403650 12 O 5.037606 4.224120 2.839997 2.369837 3.628522 13 H 5.913516 5.176055 3.798242 3.159972 4.263879 14 O 4.224120 5.037606 4.811972 3.628522 2.369837 15 H 5.176055 5.913516 5.550280 4.263879 3.159972 16 H 3.420153 2.158118 1.081890 2.156008 3.420975 17 H 2.165596 1.083316 2.138209 3.393679 3.878227 18 H 1.083316 2.165596 3.407956 3.878227 3.393679 6 7 8 9 10 6 C 0.000000 7 H 1.081890 0.000000 8 C 2.519447 2.767490 0.000000 9 N 3.728275 4.069602 1.304377 0.000000 10 N 4.210303 4.828884 2.294471 1.354146 0.000000 11 C 3.712595 4.559375 2.631326 2.294471 1.304377 12 O 4.811972 5.752289 3.985667 3.525681 2.280255 13 H 5.550280 6.419252 4.325792 3.578665 2.226672 14 O 2.839997 2.538925 1.354547 2.280255 3.525681 15 H 3.798242 3.505330 1.860381 2.226672 3.578665 16 H 3.907682 4.989459 4.559375 4.828884 4.069602 17 H 3.407956 4.312363 5.308283 6.097813 5.814525 18 H 2.138209 2.482417 4.649776 5.814525 6.097813 11 12 13 14 15 11 C 0.000000 12 O 1.354547 0.000000 13 H 1.860381 0.976211 0.000000 14 O 3.985667 5.339794 5.648276 0.000000 15 H 4.325792 5.648276 5.796111 0.976211 0.000000 16 H 2.767490 2.538925 3.505330 5.752289 6.419252 17 H 4.649776 4.890250 5.865019 6.100958 6.988759 18 H 5.308283 6.100958 6.988759 4.890250 5.865019 16 17 18 16 H 0.000000 17 H 2.482417 0.000000 18 H 4.312363 2.492070 0.000000 Stoichiometry C8H6N2O2 Framework group C2V[SGV(C8H6N2O2)] Deg. of freedom 17 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.705485 2.683289 2 6 0 -0.000000 -0.705485 2.683289 3 6 0 0.000000 -1.412928 1.490420 4 6 0 -0.000000 -0.706960 0.271516 5 6 0 0.000000 0.706960 0.271516 6 6 0 0.000000 1.412928 1.490420 7 1 0 0.000000 2.494730 1.476609 8 6 0 0.000000 1.315663 -1.027149 9 7 0 -0.000000 0.677073 -2.164515 10 7 0 -0.000000 -0.677073 -2.164515 11 6 0 -0.000000 -1.315663 -1.027149 12 8 0 -0.000000 -2.669897 -1.056266 13 1 0 -0.000000 -2.898055 -2.005440 14 8 0 0.000000 2.669897 -1.056266 15 1 0 0.000000 2.898055 -2.005440 16 1 0 -0.000000 -2.494730 1.476609 17 1 0 0.000000 -1.246035 3.622106 18 1 0 0.000000 1.246035 3.622106 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3063185 1.1014753 0.5975917 Standard basis: 6-31G(d) (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A1 symmetry. There are 24 symmetry adapted cartesian basis functions of A2 symmetry. There are 24 symmetry adapted cartesian basis functions of B1 symmetry. There are 72 symmetry adapted cartesian basis functions of B2 symmetry. There are 72 symmetry adapted basis functions of A1 symmetry. There are 24 symmetry adapted basis functions of A2 symmetry. There are 24 symmetry adapted basis functions of B1 symmetry. There are 72 symmetry adapted basis functions of B2 symmetry. 192 basis functions, 360 primitive gaussians, 192 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 660.8733210834 Hartrees. NAtoms= 18 NActive= 18 NUniq= 9 SFac= 4.00D+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= 192 RedAO= T EigKep= 3.51D-04 NBF= 72 24 24 72 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 72 24 24 72 Initial guess from the checkpoint file: "/scratch/webmo-13362/590996/Gau-7534.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (A1) (B2) (A2) (B2) (A1) (B2) (B1) (A1) (B1) (A1) (A2) (B1) (B2) (A2) Virtual (A2) (B1) (B1) (B2) (A1) (A2) (A1) (B2) (B2) (A1) (B2) (A2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (B1) (A1) (B2) (B1) (A1) (A2) (A1) (B2) (A1) (A1) (B2) (A2) (B2) (A1) (B1) (A1) (B1) (B2) (A2) (B2) (A1) (B1) (B2) (A2) (B2) (A1) (B2) (A1) (B2) (A1) (A2) (A1) (B2) (B1) (B2) (A1) (A2) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (B1) (B1) (A1) (B2) (A1) (A2) (B2) (B1) (A1) (A2) (B1) (A1) (B2) (B1) (A2) (B1) (B2) (A1) (B2) (A1) (B1) (A2) (A1) (B2) (A2) (A1) (A1) (B1) (B2) (A1) (A1) (B2) (B2) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (A2) (B2) (A2) (B1) (B2) (A2) (A1) (A1) (B1) (B2) (A1) (B2) (B1) (A2) (A1) (B2) (B2) (A1) (A2) (A1) (B2) (A2) (A1) (B2) (B2) (B2) (A1) (B2) (A1) (B2) (B2) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (B2) 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. Keep R1 ints in memory in symmetry-blocked form, NReq=217384887. 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) = -568.394411389 A.U. after 13 cycles NFock= 13 Conv=0.76D-08 -V/T= 2.0090 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 0.004587578 -0.000000000 -0.001229994 2 6 0.004587578 -0.000000000 0.001229994 3 6 -0.002495726 0.000000000 -0.003038211 4 6 0.001593321 0.000000000 -0.003095008 5 6 0.001593321 -0.000000000 0.003095008 6 6 -0.002495726 -0.000000000 0.003038211 7 1 -0.000345573 0.000000000 -0.001685612 8 6 -0.004754614 0.000000000 -0.005673333 9 7 -0.000653090 0.000000000 -0.008664411 10 7 -0.000653090 -0.000000000 0.008664411 11 6 -0.004754614 -0.000000000 0.005673333 12 8 0.004725097 -0.000000000 0.000310807 13 1 -0.000452384 -0.000000000 0.001814773 14 8 0.004725097 -0.000000000 -0.000310807 15 1 -0.000452384 0.000000000 -0.001814773 16 1 -0.000345573 -0.000000000 0.001685612 17 1 -0.002204609 0.000000000 0.000385550 18 1 -0.002204609 0.000000000 -0.000385550 ------------------------------------------------------------------- Cartesian Forces: Max 0.008664411 RMS 0.002817395 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010675191 RMS 0.002002159 Search for a local minimum. Step number 3 out of a maximum of 98 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= -1.20D-02 DEPred=-1.15D-02 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 3.13D-01 DXNew= 8.4853D-01 9.3759D-01 Trust test= 1.04D+00 RLast= 3.13D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02153 0.02188 0.02188 0.02770 0.02776 Eigenvalues --- 0.02785 0.02827 0.02830 0.02830 0.02840 Eigenvalues --- 0.02870 0.02873 0.02879 0.02968 0.03073 Eigenvalues --- 0.15873 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16185 0.22000 0.22529 0.24509 0.24968 Eigenvalues --- 0.25000 0.25000 0.25000 0.26767 0.30419 Eigenvalues --- 0.33234 0.33254 0.33266 0.33361 0.47120 Eigenvalues --- 0.50317 0.51964 0.52445 0.52500 0.53101 Eigenvalues --- 0.55298 0.56157 0.56380 0.58881 0.59755 Eigenvalues --- 0.59978 0.74286 0.76975 RFO step: Lambda=-5.86237305D-04 EMin= 2.15294598D-02 Quartic linear search produced a step of -0.12294. Iteration 1 RMS(Cart)= 0.01086647 RMS(Int)= 0.00004355 Iteration 2 RMS(Cart)= 0.00005171 RMS(Int)= 0.00002824 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002824 ClnCor: largest displacement from symmetrization is 8.53D-12 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66635 -0.00025 -0.00718 0.00646 -0.00070 2.66564 R2 2.62081 -0.00300 -0.00355 -0.00097 -0.00452 2.61629 R3 2.04717 0.00210 0.00276 0.00286 0.00562 2.05279 R4 2.62081 -0.00300 -0.00355 -0.00097 -0.00452 2.61629 R5 2.04717 0.00210 0.00276 0.00286 0.00562 2.05279 R6 2.66184 0.00065 -0.00535 0.00699 0.00163 2.66347 R7 2.04448 0.00168 0.00276 0.00170 0.00446 2.04893 R8 2.67192 0.00320 -0.00652 0.01233 0.00573 2.67766 R9 2.71032 0.00143 -0.00827 0.01085 0.00256 2.71288 R10 2.66184 0.00065 -0.00535 0.00699 0.00163 2.66347 R11 2.71032 0.00143 -0.00827 0.01085 0.00256 2.71288 R12 2.04448 0.00168 0.00276 0.00170 0.00446 2.04893 R13 2.46492 0.00041 -0.00360 0.00420 0.00063 2.46555 R14 2.55972 0.00222 0.00100 0.00277 0.00377 2.56350 R15 2.55896 0.01068 0.02255 0.00736 0.02997 2.58894 R16 2.46492 0.00041 -0.00360 0.00420 0.00063 2.46555 R17 2.55972 0.00222 0.00100 0.00277 0.00377 2.56350 R18 1.84477 -0.00002 -0.00403 0.00393 -0.00011 1.84466 R19 1.84477 -0.00002 -0.00403 0.00393 -0.00011 1.84466 A1 2.10610 0.00055 -0.00166 0.00206 0.00039 2.10649 A2 2.09322 -0.00106 0.00034 -0.00481 -0.00447 2.08875 A3 2.08387 0.00051 0.00132 0.00275 0.00407 2.08795 A4 2.10610 0.00055 -0.00166 0.00206 0.00039 2.10649 A5 2.09322 -0.00106 0.00034 -0.00481 -0.00447 2.08875 A6 2.08387 0.00051 0.00132 0.00275 0.00407 2.08795 A7 2.08132 0.00046 0.00305 -0.00106 0.00197 2.08329 A8 2.11886 -0.00061 -0.00551 0.00270 -0.00280 2.11606 A9 2.08300 0.00015 0.00246 -0.00163 0.00083 2.08383 A10 2.09577 -0.00101 -0.00139 -0.00099 -0.00236 2.09340 A11 2.17831 -0.00190 -0.00492 -0.00262 -0.00747 2.17084 A12 2.00910 0.00291 0.00632 0.00362 0.00984 2.01894 A13 2.09577 -0.00101 -0.00139 -0.00099 -0.00236 2.09340 A14 2.00910 0.00291 0.00632 0.00362 0.00984 2.01894 A15 2.17831 -0.00190 -0.00492 -0.00262 -0.00747 2.17084 A16 2.08132 0.00046 0.00305 -0.00106 0.00197 2.08329 A17 2.11886 -0.00061 -0.00551 0.00270 -0.00280 2.11606 A18 2.08300 0.00015 0.00246 -0.00163 0.00083 2.08383 A19 2.19168 -0.00468 -0.00568 -0.01009 -0.01578 2.17590 A20 2.03060 0.00602 0.01001 0.01084 0.02086 2.05146 A21 2.06090 -0.00134 -0.00433 -0.00075 -0.00508 2.05583 A22 2.08240 0.00177 -0.00064 0.00647 0.00594 2.08834 A23 2.08240 0.00177 -0.00064 0.00647 0.00594 2.08834 A24 2.19168 -0.00468 -0.00568 -0.01009 -0.01578 2.17590 A25 2.03060 0.00602 0.01001 0.01084 0.02086 2.05146 A26 2.06090 -0.00134 -0.00433 -0.00075 -0.00508 2.05583 A27 1.82819 0.00345 0.00371 0.01481 0.01852 1.84671 A28 1.82819 0.00345 0.00371 0.01481 0.01852 1.84671 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 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D22 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D24 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 D29 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D31 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D32 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D33 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D34 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D35 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D36 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D37 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D38 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D39 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D40 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D41 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.010675 0.000450 NO RMS Force 0.002002 0.000300 NO Maximum Displacement 0.044468 0.001800 NO RMS Displacement 0.010833 0.001200 NO Predicted change in Energy=-5.716397D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.110577 0.000000 -0.035445 2 6 0 -0.110577 -0.000000 1.375153 3 6 0 1.079957 -0.000000 2.081845 4 6 0 2.301275 -0.000000 1.378331 5 6 0 2.301275 -0.000000 -0.038623 6 6 0 1.079957 0.000000 -0.742137 7 1 0 1.090332 0.000000 -1.826336 8 6 0 3.595109 -0.000000 -0.660655 9 7 0 4.728949 -0.000000 -0.015150 10 7 0 4.728949 -0.000000 1.354858 11 6 0 3.595109 -0.000000 2.000363 12 8 0 3.639213 -0.000000 3.356189 13 1 0 4.586595 -0.000000 3.591441 14 8 0 3.639213 0.000000 -2.016481 15 1 0 4.586595 -0.000000 -2.251733 16 1 0 1.090332 -0.000000 3.166044 17 1 0 -1.054384 -0.000000 1.912976 18 1 0 -1.054384 0.000000 -0.573268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410597 0.000000 3 C 2.429050 1.384480 0.000000 4 C 2.795674 2.411854 1.409450 0.000000 5 C 2.411854 2.795674 2.447039 1.416954 0.000000 6 C 1.384480 2.429050 2.823981 2.447039 1.409450 7 H 2.156264 3.419315 3.908195 3.425825 2.159237 8 C 3.758058 4.228075 3.721195 2.414844 1.435594 9 N 4.839568 5.035271 4.208625 2.799177 2.427787 10 N 5.035271 4.839568 3.720706 2.427787 2.799177 11 C 4.228075 3.758058 2.516471 1.435594 2.414844 12 O 5.056095 4.240923 2.858976 2.387886 3.648949 13 H 5.934452 5.193781 3.817773 3.181280 4.289528 14 O 4.240923 5.056095 4.831776 3.648949 2.387886 15 H 5.193781 5.934452 5.574621 4.289528 3.181280 16 H 3.419315 2.156264 1.084249 2.159237 3.425825 17 H 2.164974 1.086290 2.141011 3.397984 3.881905 18 H 1.086290 2.164974 3.406616 3.881905 3.397984 6 7 8 9 10 6 C 0.000000 7 H 1.084249 0.000000 8 C 2.516471 2.762739 0.000000 9 N 3.720706 4.064472 1.304711 0.000000 10 N 4.208625 4.833170 2.312549 1.370007 0.000000 11 C 3.721195 4.573569 2.661017 2.312549 1.304711 12 O 4.831776 5.775410 4.017085 3.543084 2.278783 13 H 5.574621 6.447959 4.366161 3.609399 2.241109 14 O 2.858976 2.555964 1.356543 2.278783 3.543084 15 H 3.817773 3.522048 1.874720 2.241109 3.609399 16 H 3.908195 4.992381 4.573569 4.833170 4.064472 17 H 3.406616 4.310715 5.314260 6.096278 5.810201 18 H 2.141011 2.483946 4.650314 5.810201 6.096278 11 12 13 14 15 11 C 0.000000 12 O 1.356543 0.000000 13 H 1.874720 0.976154 0.000000 14 O 4.017085 5.372669 5.687382 0.000000 15 H 4.366161 5.687382 5.843174 0.976154 0.000000 16 H 2.762739 2.555964 3.522048 5.775410 6.447959 17 H 4.650314 4.910470 5.885396 6.121314 7.011807 18 H 5.314260 6.121314 7.011807 4.910470 5.885396 16 17 18 16 H 0.000000 17 H 2.483946 0.000000 18 H 4.310715 2.486244 0.000000 Stoichiometry C8H6N2O2 Framework group C2V[SGV(C8H6N2O2)] Deg. of freedom 17 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.705299 2.682803 2 6 0 -0.000000 -0.705299 2.682803 3 6 0 -0.000000 -1.411991 1.492269 4 6 0 -0.000000 -0.708477 0.270951 5 6 0 0.000000 0.708477 0.270951 6 6 0 0.000000 1.411991 1.492269 7 1 0 0.000000 2.496190 1.481894 8 6 0 0.000000 1.330509 -1.022883 9 7 0 0.000000 0.685004 -2.156723 10 7 0 -0.000000 -0.685004 -2.156723 11 6 0 -0.000000 -1.330509 -1.022883 12 8 0 -0.000000 -2.686335 -1.066987 13 1 0 -0.000000 -2.921587 -2.014370 14 8 0 0.000000 2.686335 -1.066987 15 1 0 0.000000 2.921587 -2.014370 16 1 0 -0.000000 -2.496190 1.481894 17 1 0 -0.000000 -1.243122 3.626610 18 1 0 0.000000 1.243122 3.626610 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2918938 1.1019380 0.5946896 Standard basis: 6-31G(d) (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A1 symmetry. There are 24 symmetry adapted cartesian basis functions of A2 symmetry. There are 24 symmetry adapted cartesian basis functions of B1 symmetry. There are 72 symmetry adapted cartesian basis functions of B2 symmetry. There are 72 symmetry adapted basis functions of A1 symmetry. There are 24 symmetry adapted basis functions of A2 symmetry. There are 24 symmetry adapted basis functions of B1 symmetry. There are 72 symmetry adapted basis functions of B2 symmetry. 192 basis functions, 360 primitive gaussians, 192 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 659.4858503446 Hartrees. NAtoms= 18 NActive= 18 NUniq= 9 SFac= 4.00D+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= 192 RedAO= T EigKep= 3.50D-04 NBF= 72 24 24 72 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 72 24 24 72 Initial guess from the checkpoint file: "/scratch/webmo-13362/590996/Gau-7534.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (A2) (A1) (B2) (B1) (A1) (B1) (A1) (A2) (B1) (B2) (A2) Virtual (B1) (A2) (B1) (A2) (A1) (B2) (A1) (B2) (A1) (B2) (A2) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (B1) (A1) (B2) (B1) (A1) (A2) (A1) (B2) (A1) (B2) (A1) (B2) (A2) (B1) (A1) (A1) (B1) (B2) (A2) (B2) (A1) (B2) (B1) (A2) (B2) (B2) (A1) (A1) (B2) (A1) (A1) (A2) (B2) (B1) (B2) (A1) (A2) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (B1) (B1) (A1) (B2) (A1) (A2) (B2) (B1) (A1) (A2) (B1) (A1) (B2) (B1) (A2) (B1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (A1) (A2) (B2) (A1) (B1) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (B2) (B1) (A1) (A2) (A1) (B2) (A2) (A2) (B1) (B2) (A2) (A1) (A1) (B1) (B2) (A1) (B2) (B1) (A2) (A1) (B2) (B2) (A1) (A2) (A1) (B2) (A2) (A1) (B2) (B2) (B2) (A1) (A1) (B2) (B2) (B2) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (B2) 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. Keep R1 ints in memory in symmetry-blocked form, NReq=217384887. 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) = -568.394892676 A.U. after 11 cycles NFock= 11 Conv=0.80D-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 0.000897596 0.000000000 -0.001078648 2 6 0.000897596 -0.000000000 0.001078648 3 6 -0.001036838 0.000000000 -0.001003232 4 6 0.000568569 0.000000000 -0.001039982 5 6 0.000568569 -0.000000000 0.001039982 6 6 -0.001036838 -0.000000000 0.001003232 7 1 0.000053026 0.000000000 -0.000108756 8 6 0.000009443 0.000000000 -0.001335421 9 7 0.000227079 -0.000000000 0.002059441 10 7 0.000227079 0.000000000 -0.002059441 11 6 0.000009443 -0.000000000 0.001335421 12 8 0.000046926 0.000000000 -0.001078219 13 1 -0.000545292 0.000000000 -0.000720868 14 8 0.000046926 -0.000000000 0.001078219 15 1 -0.000545292 -0.000000000 0.000720868 16 1 0.000053026 -0.000000000 0.000108756 17 1 -0.000220509 0.000000000 -0.000224593 18 1 -0.000220509 -0.000000000 0.000224593 ------------------------------------------------------------------- Cartesian Forces: Max 0.002059441 RMS 0.000710432 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002122759 RMS 0.000477537 Search for a local minimum. Step number 4 out of a maximum of 98 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= -4.81D-04 DEPred=-5.72D-04 R= 8.42D-01 TightC=F SS= 1.41D+00 RLast= 6.09D-02 DXNew= 1.4270D+00 1.8282D-01 Trust test= 8.42D-01 RLast= 6.09D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02142 0.02188 0.02188 0.02770 0.02775 Eigenvalues --- 0.02783 0.02827 0.02829 0.02830 0.02833 Eigenvalues --- 0.02870 0.02873 0.02878 0.02962 0.03073 Eigenvalues --- 0.15749 0.15922 0.16000 0.16000 0.16000 Eigenvalues --- 0.16804 0.22000 0.22432 0.24506 0.24911 Eigenvalues --- 0.25000 0.25000 0.25000 0.26256 0.32909 Eigenvalues --- 0.33206 0.33234 0.33266 0.33328 0.47501 Eigenvalues --- 0.50318 0.52054 0.52445 0.53134 0.54530 Eigenvalues --- 0.56138 0.56381 0.56807 0.59755 0.59849 Eigenvalues --- 0.60349 0.74358 0.76972 RFO step: Lambda=-3.03749963D-05 EMin= 2.14169366D-02 Quartic linear search produced a step of -0.10667. Iteration 1 RMS(Cart)= 0.00261390 RMS(Int)= 0.00000454 Iteration 2 RMS(Cart)= 0.00000462 RMS(Int)= 0.00000008 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000008 ClnCor: largest displacement from symmetrization is 4.05D-12 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66564 0.00007 0.00007 0.00010 0.00017 2.66581 R2 2.61629 -0.00098 0.00048 -0.00210 -0.00162 2.61467 R3 2.05279 0.00008 -0.00060 0.00102 0.00042 2.05321 R4 2.61629 -0.00098 0.00048 -0.00210 -0.00162 2.61467 R5 2.05279 0.00008 -0.00060 0.00102 0.00042 2.05321 R6 2.66347 0.00021 -0.00017 0.00060 0.00042 2.66390 R7 2.04893 0.00011 -0.00048 0.00093 0.00045 2.04939 R8 2.67766 -0.00155 -0.00061 -0.00178 -0.00239 2.67527 R9 2.71288 -0.00041 -0.00027 -0.00026 -0.00053 2.71235 R10 2.66347 0.00021 -0.00017 0.00060 0.00042 2.66390 R11 2.71288 -0.00041 -0.00027 -0.00026 -0.00053 2.71235 R12 2.04893 0.00011 -0.00048 0.00093 0.00045 2.04939 R13 2.46555 0.00017 -0.00007 0.00033 0.00026 2.46581 R14 2.56350 -0.00181 -0.00040 -0.00253 -0.00293 2.56057 R15 2.58894 -0.00212 -0.00320 -0.00130 -0.00450 2.58444 R16 2.46555 0.00017 -0.00007 0.00033 0.00026 2.46581 R17 2.56350 -0.00181 -0.00040 -0.00253 -0.00293 2.56057 R18 1.84466 -0.00070 0.00001 -0.00105 -0.00104 1.84363 R19 1.84466 -0.00070 0.00001 -0.00105 -0.00104 1.84363 A1 2.10649 -0.00016 -0.00004 -0.00051 -0.00055 2.10594 A2 2.08875 -0.00023 0.00048 -0.00207 -0.00160 2.08715 A3 2.08795 0.00039 -0.00043 0.00258 0.00215 2.09009 A4 2.10649 -0.00016 -0.00004 -0.00051 -0.00055 2.10594 A5 2.08875 -0.00023 0.00048 -0.00207 -0.00160 2.08715 A6 2.08795 0.00039 -0.00043 0.00258 0.00215 2.09009 A7 2.08329 0.00024 -0.00021 0.00119 0.00098 2.08428 A8 2.11606 -0.00006 0.00030 -0.00060 -0.00030 2.11576 A9 2.08383 -0.00017 -0.00009 -0.00059 -0.00068 2.08315 A10 2.09340 -0.00007 0.00025 -0.00069 -0.00043 2.09297 A11 2.17084 0.00018 0.00080 -0.00011 0.00069 2.17153 A12 2.01894 -0.00011 -0.00105 0.00080 -0.00025 2.01869 A13 2.09340 -0.00007 0.00025 -0.00069 -0.00043 2.09297 A14 2.01894 -0.00011 -0.00105 0.00080 -0.00025 2.01869 A15 2.17084 0.00018 0.00080 -0.00011 0.00069 2.17153 A16 2.08329 0.00024 -0.00021 0.00119 0.00098 2.08428 A17 2.11606 -0.00006 0.00030 -0.00060 -0.00030 2.11576 A18 2.08383 -0.00017 -0.00009 -0.00059 -0.00068 2.08315 A19 2.17590 0.00023 0.00168 -0.00147 0.00022 2.17612 A20 2.05146 -0.00015 -0.00222 0.00247 0.00024 2.05170 A21 2.05583 -0.00007 0.00054 -0.00100 -0.00046 2.05537 A22 2.08834 -0.00011 -0.00063 0.00067 0.00004 2.08838 A23 2.08834 -0.00011 -0.00063 0.00067 0.00004 2.08838 A24 2.17590 0.00023 0.00168 -0.00147 0.00022 2.17612 A25 2.05146 -0.00015 -0.00222 0.00247 0.00024 2.05170 A26 2.05583 -0.00007 0.00054 -0.00100 -0.00046 2.05537 A27 1.84671 -0.00105 -0.00198 -0.00322 -0.00519 1.84152 A28 1.84671 -0.00105 -0.00198 -0.00322 -0.00519 1.84152 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 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D22 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D24 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 D29 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D31 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D32 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D33 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D34 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D35 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D36 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D37 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D38 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D39 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D40 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D41 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002123 0.000450 NO RMS Force 0.000478 0.000300 NO Maximum Displacement 0.015443 0.001800 NO RMS Displacement 0.002613 0.001200 NO Predicted change in Energy=-2.190493D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.110691 0.000000 -0.035490 2 6 0 -0.110691 -0.000000 1.375198 3 6 0 1.079495 -0.000000 2.080796 4 6 0 2.301312 -0.000000 1.377700 5 6 0 2.301312 -0.000000 -0.037992 6 6 0 1.079495 0.000000 -0.741088 7 1 0 1.090141 0.000000 -1.825524 8 6 0 3.595051 -0.000000 -0.659575 9 7 0 4.728988 -0.000000 -0.013959 10 7 0 4.728988 -0.000000 1.353667 11 6 0 3.595051 -0.000000 1.999283 12 8 0 3.639775 -0.000000 3.353538 13 1 0 4.587946 -0.000000 3.583269 14 8 0 3.639775 0.000000 -2.013830 15 1 0 4.587946 -0.000000 -2.243561 16 1 0 1.090141 -0.000000 3.165232 17 1 0 -1.055549 -0.000000 1.911623 18 1 0 -1.055549 0.000000 -0.571915 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410688 0.000000 3 C 2.428005 1.383622 0.000000 4 C 2.795507 2.412004 1.409674 0.000000 5 C 2.412004 2.795507 2.445833 1.415691 0.000000 6 C 1.383622 2.428005 2.821884 2.445833 1.409674 7 H 2.155509 3.418570 3.906335 3.424555 2.159215 8 C 3.757925 4.227626 3.719899 2.413348 1.435314 9 N 4.839727 5.035102 4.207945 2.798272 2.427795 10 N 5.035102 4.839727 3.721225 2.427795 2.798272 11 C 4.227626 3.757925 2.516876 1.435314 2.413348 12 O 5.054849 4.240262 2.859179 2.386507 3.646087 13 H 5.930649 5.191605 3.816628 3.176984 4.282782 14 O 4.240262 5.054849 4.829181 3.646087 2.386507 15 H 5.191605 5.930649 5.568598 4.282782 3.176984 16 H 3.418570 2.155509 1.084489 2.159215 3.424555 17 H 2.164257 1.086512 2.141736 3.399057 3.881947 18 H 1.086512 2.164257 3.405186 3.881947 3.399057 6 7 8 9 10 6 C 0.000000 7 H 1.084489 0.000000 8 C 2.516876 2.762971 0.000000 9 N 3.721225 4.064847 1.304850 0.000000 10 N 4.207945 4.832025 2.310619 1.367627 0.000000 11 C 3.719899 4.572059 2.658858 2.310619 1.304850 12 O 4.829181 5.772635 4.013362 3.539269 2.277250 13 H 5.568598 6.441249 4.357472 3.599992 2.234058 14 O 2.859179 2.556578 1.354993 2.277250 3.539269 15 H 3.816628 3.522697 1.869452 2.234058 3.599992 16 H 3.906335 4.990757 4.572059 4.832025 4.064847 17 H 3.405186 4.309322 5.314051 6.096617 5.811384 18 H 2.141736 2.485059 4.651425 5.811384 6.096617 11 12 13 14 15 11 C 0.000000 12 O 1.354993 0.000000 13 H 1.869452 0.975605 0.000000 14 O 4.013362 5.367367 5.676842 0.000000 15 H 4.357472 5.676842 5.826829 0.975605 0.000000 16 H 2.762971 2.556578 3.522697 5.772635 6.441249 17 H 4.651425 4.911739 5.885867 6.120069 7.008180 18 H 5.314051 6.120069 7.008180 4.911739 5.885867 16 17 18 16 H 0.000000 17 H 2.485059 0.000000 18 H 4.309322 2.483539 0.000000 Stoichiometry C8H6N2O2 Framework group C2V[SGV(C8H6N2O2)] Deg. of freedom 17 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000000 0.705344 2.682944 2 6 0 -0.000000 -0.705344 2.682944 3 6 0 -0.000000 -1.410942 1.492758 4 6 0 -0.000000 -0.707846 0.270942 5 6 0 0.000000 0.707846 0.270942 6 6 0 0.000000 1.410942 1.492758 7 1 0 -0.000000 2.495378 1.482113 8 6 0 0.000000 1.329429 -1.022797 9 7 0 0.000000 0.683813 -2.156734 10 7 0 -0.000000 -0.683813 -2.156734 11 6 0 -0.000000 -1.329429 -1.022797 12 8 0 0.000000 -2.683684 -1.067521 13 1 0 0.000000 -2.913415 -2.015692 14 8 0 0.000000 2.683684 -1.067521 15 1 0 0.000000 2.913415 -2.015692 16 1 0 -0.000000 -2.495378 1.482113 17 1 0 -0.000000 -1.241769 3.627802 18 1 0 0.000000 1.241769 3.627802 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2944484 1.1016588 0.5951489 Standard basis: 6-31G(d) (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A1 symmetry. There are 24 symmetry adapted cartesian basis functions of A2 symmetry. There are 24 symmetry adapted cartesian basis functions of B1 symmetry. There are 72 symmetry adapted cartesian basis functions of B2 symmetry. There are 72 symmetry adapted basis functions of A1 symmetry. There are 24 symmetry adapted basis functions of A2 symmetry. There are 24 symmetry adapted basis functions of B1 symmetry. There are 72 symmetry adapted basis functions of B2 symmetry. 192 basis functions, 360 primitive gaussians, 192 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 659.7756191760 Hartrees. NAtoms= 18 NActive= 18 NUniq= 9 SFac= 4.00D+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= 192 RedAO= T EigKep= 3.49D-04 NBF= 72 24 24 72 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 72 24 24 72 Initial guess from the checkpoint file: "/scratch/webmo-13362/590996/Gau-7534.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (A2) (B2) (A1) (B2) (B1) (A1) (B1) (A1) (A2) (B1) (B2) (A2) Virtual (B1) (A2) (B1) (A2) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (A2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (B1) (A1) (B2) (B1) (A1) (A2) (A1) (B2) (A1) (B2) (A1) (B2) (A2) (B1) (A1) (A1) (B1) (B2) (B2) (A2) (A1) (B2) (B1) (A2) (B2) (B2) (A1) (A1) (B2) (A1) (A1) (A2) (B2) (B1) (B2) (A1) (A2) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (B1) (B1) (A1) (B2) (A1) (A2) (B2) (B1) (A1) (A2) (B1) (A1) (B2) (B1) (A2) (B1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (A1) (B2) (A2) (A1) (B1) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (B2) (B1) (A1) (A2) (A1) (B2) (A2) (A2) (B1) (B2) (A2) (A1) (A1) (B1) (B2) (A1) (B2) (B1) (A2) (A1) (B2) (B2) (A1) (A2) (A1) (B2) (A2) (A1) (B2) (B2) (B2) (A1) (A1) (B2) (B2) (B2) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (B2) Keep R1 ints in memory in symmetry-blocked form, NReq=217384887. 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) = -568.394918075 A.U. after 9 cycles NFock= 9 Conv=0.69D-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 0.000348086 0.000000000 -0.000764048 2 6 0.000348086 -0.000000000 0.000764048 3 6 -0.000607003 0.000000000 -0.000097559 4 6 0.000445949 0.000000000 -0.000562465 5 6 0.000445949 -0.000000000 0.000562465 6 6 -0.000607003 0.000000000 0.000097559 7 1 0.000048930 -0.000000000 0.000018985 8 6 -0.000596282 0.000000000 -0.000578320 9 7 0.000253784 -0.000000000 0.000821587 10 7 0.000253784 0.000000000 -0.000821587 11 6 -0.000596282 -0.000000000 0.000578320 12 8 0.000076294 0.000000000 -0.000324841 13 1 0.000001062 -0.000000000 0.000050227 14 8 0.000076294 -0.000000000 0.000324841 15 1 0.000001062 0.000000000 -0.000050227 16 1 0.000048930 -0.000000000 -0.000018985 17 1 0.000029182 0.000000000 -0.000105600 18 1 0.000029182 -0.000000000 0.000105600 ------------------------------------------------------------------- Cartesian Forces: Max 0.000821587 RMS 0.000341900 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000587888 RMS 0.000143004 Search for a local minimum. Step number 5 out of a maximum of 98 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= -2.54D-05 DEPred=-2.19D-05 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 1.12D-02 DXNew= 1.4270D+00 3.3721D-02 Trust test= 1.16D+00 RLast= 1.12D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.02142 0.02188 0.02188 0.02770 0.02776 Eigenvalues --- 0.02783 0.02827 0.02829 0.02830 0.02833 Eigenvalues --- 0.02870 0.02873 0.02878 0.02962 0.03073 Eigenvalues --- 0.14793 0.15998 0.16000 0.16000 0.16000 Eigenvalues --- 0.17752 0.22000 0.22189 0.24507 0.24520 Eigenvalues --- 0.25000 0.25000 0.25000 0.25697 0.32903 Eigenvalues --- 0.33234 0.33253 0.33266 0.33428 0.45833 Eigenvalues --- 0.47444 0.50309 0.52047 0.52445 0.53318 Eigenvalues --- 0.54768 0.56381 0.57835 0.59314 0.59755 Eigenvalues --- 0.61718 0.74353 0.77644 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 RFO step: Lambda=-5.55364541D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.20649 -0.20649 Iteration 1 RMS(Cart)= 0.00041844 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000002 ClnCor: largest displacement from symmetrization is 1.34D-12 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66581 0.00041 0.00004 0.00100 0.00104 2.66685 R2 2.61467 -0.00045 -0.00033 -0.00075 -0.00109 2.61358 R3 2.05321 -0.00008 0.00009 -0.00027 -0.00018 2.05303 R4 2.61467 -0.00045 -0.00033 -0.00075 -0.00109 2.61358 R5 2.05321 -0.00008 0.00009 -0.00027 -0.00018 2.05303 R6 2.66390 0.00022 0.00009 0.00060 0.00068 2.66458 R7 2.04939 -0.00002 0.00009 -0.00008 0.00001 2.04940 R8 2.67527 -0.00036 -0.00049 -0.00040 -0.00090 2.67437 R9 2.71235 -0.00021 -0.00011 -0.00019 -0.00030 2.71205 R10 2.66390 0.00022 0.00009 0.00060 0.00068 2.66458 R11 2.71235 -0.00021 -0.00011 -0.00019 -0.00030 2.71205 R12 2.04939 -0.00002 0.00009 -0.00008 0.00001 2.04940 R13 2.46581 0.00034 0.00005 0.00060 0.00066 2.46647 R14 2.56057 -0.00027 -0.00060 -0.00029 -0.00089 2.55967 R15 2.58444 -0.00059 -0.00093 -0.00140 -0.00233 2.58211 R16 2.46581 0.00034 0.00005 0.00060 0.00066 2.46647 R17 2.56057 -0.00027 -0.00060 -0.00029 -0.00089 2.55967 R18 1.84363 0.00001 -0.00021 0.00019 -0.00002 1.84361 R19 1.84363 0.00001 -0.00021 0.00019 -0.00002 1.84361 A1 2.10594 -0.00001 -0.00011 0.00005 -0.00006 2.10587 A2 2.08715 -0.00007 -0.00033 -0.00050 -0.00083 2.08632 A3 2.09009 0.00009 0.00044 0.00045 0.00090 2.09099 A4 2.10594 -0.00001 -0.00011 0.00005 -0.00006 2.10587 A5 2.08715 -0.00007 -0.00033 -0.00050 -0.00083 2.08632 A6 2.09009 0.00009 0.00044 0.00045 0.00090 2.09099 A7 2.08428 0.00000 0.00020 -0.00011 0.00010 2.08437 A8 2.11576 0.00005 -0.00006 0.00044 0.00038 2.11613 A9 2.08315 -0.00005 -0.00014 -0.00033 -0.00047 2.08268 A10 2.09297 0.00001 -0.00009 0.00006 -0.00003 2.09294 A11 2.17153 -0.00011 0.00014 -0.00044 -0.00030 2.17123 A12 2.01869 0.00010 -0.00005 0.00038 0.00033 2.01901 A13 2.09297 0.00001 -0.00009 0.00006 -0.00003 2.09294 A14 2.01869 0.00010 -0.00005 0.00038 0.00033 2.01901 A15 2.17153 -0.00011 0.00014 -0.00044 -0.00030 2.17123 A16 2.08428 0.00000 0.00020 -0.00011 0.00010 2.08437 A17 2.11576 0.00005 -0.00006 0.00044 0.00038 2.11613 A18 2.08315 -0.00005 -0.00014 -0.00033 -0.00047 2.08268 A19 2.17612 -0.00014 0.00004 -0.00087 -0.00082 2.17529 A20 2.05170 0.00014 0.00005 0.00084 0.00089 2.05259 A21 2.05537 0.00001 -0.00009 0.00003 -0.00006 2.05530 A22 2.08838 0.00004 0.00001 0.00049 0.00050 2.08888 A23 2.08838 0.00004 0.00001 0.00049 0.00050 2.08888 A24 2.17612 -0.00014 0.00004 -0.00087 -0.00082 2.17529 A25 2.05170 0.00014 0.00005 0.00084 0.00089 2.05259 A26 2.05537 0.00001 -0.00009 0.00003 -0.00006 2.05530 A27 1.84152 0.00009 -0.00107 0.00140 0.00033 1.84185 A28 1.84152 0.00009 -0.00107 0.00140 0.00033 1.84185 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 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D22 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D24 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 D29 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D31 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D32 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D33 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D34 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D35 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D36 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D37 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D38 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D39 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D40 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D41 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000588 0.000450 NO RMS Force 0.000143 0.000300 YES Maximum Displacement 0.001165 0.001800 YES RMS Displacement 0.000418 0.001200 YES Predicted change in Energy=-2.776892D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.110553 0.000000 -0.035765 2 6 0 -0.110553 -0.000000 1.375473 3 6 0 1.079183 -0.000000 2.080700 4 6 0 2.301335 -0.000000 1.377463 5 6 0 2.301335 -0.000000 -0.037755 6 6 0 1.079183 0.000000 -0.740992 7 1 0 1.090307 0.000000 -1.825431 8 6 0 3.594727 -0.000000 -0.659694 9 7 0 4.728646 -0.000000 -0.013343 10 7 0 4.728646 -0.000000 1.353051 11 6 0 3.594727 -0.000000 1.999402 12 8 0 3.640192 -0.000000 3.353159 13 1 0 4.588405 -0.000000 3.582669 14 8 0 3.640192 0.000000 -2.013451 15 1 0 4.588405 -0.000000 -2.242961 16 1 0 1.090307 -0.000000 3.165139 17 1 0 -1.055774 -0.000000 1.911067 18 1 0 -1.055774 0.000000 -0.571359 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411238 0.000000 3 C 2.427941 1.383046 0.000000 4 C 2.795428 2.411889 1.410035 0.000000 5 C 2.411889 2.795428 2.445712 1.415217 0.000000 6 C 1.383046 2.427941 2.821692 2.445712 1.410035 7 H 2.155219 3.418750 3.906147 3.424196 2.159254 8 C 3.757444 4.227411 3.719909 2.413062 1.435155 9 N 4.839251 5.034547 4.207565 2.797531 2.427434 10 N 5.034547 4.839251 3.721298 2.427434 2.797531 11 C 4.227411 3.757444 2.516857 1.435155 2.413062 12 O 5.054987 4.240204 2.859706 2.386612 3.645660 13 H 5.930706 5.191524 3.817140 3.177047 4.282308 14 O 4.240204 5.054987 4.829166 3.645660 2.386612 15 H 5.191524 5.930706 5.568545 4.282308 3.177047 16 H 3.418750 2.155219 1.084496 2.159254 3.424196 17 H 2.164162 1.086418 2.141685 3.399252 3.881764 18 H 1.086418 2.164162 3.404623 3.881764 3.399252 6 7 8 9 10 6 C 0.000000 7 H 1.084496 0.000000 8 C 2.516857 2.762438 0.000000 9 N 3.721298 4.064626 1.305199 0.000000 10 N 4.207565 4.831177 2.310177 1.366394 0.000000 11 C 3.719909 4.571812 2.659096 2.310177 1.305199 12 O 4.829166 5.772323 4.013111 3.538089 2.277096 13 H 5.568545 6.440827 4.357183 3.598746 2.234025 14 O 2.859706 2.556808 1.354521 2.277096 3.538089 15 H 3.817140 3.522929 1.869260 2.234025 3.598746 16 H 3.906147 4.990571 4.571812 4.831177 4.064626 17 H 3.404623 4.308954 5.313753 6.096136 5.811274 18 H 2.141685 2.485630 4.651340 5.811274 6.096136 11 12 13 14 15 11 C 0.000000 12 O 1.354521 0.000000 13 H 1.869260 0.975594 0.000000 14 O 4.013111 5.366611 5.675886 0.000000 15 H 4.357183 5.675886 5.825631 0.975594 0.000000 16 H 2.762438 2.556808 3.522929 5.772323 6.440827 17 H 4.651340 4.912405 5.886511 6.119962 7.008046 18 H 5.313753 6.119962 7.008046 4.912405 5.886511 16 17 18 16 H 0.000000 17 H 2.485630 0.000000 18 H 4.308954 2.482426 0.000000 Stoichiometry C8H6N2O2 Framework group C2V[SGV(C8H6N2O2)] Deg. of freedom 17 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000000 0.705619 2.682771 2 6 0 -0.000000 -0.705619 2.682771 3 6 0 -0.000000 -1.410846 1.493035 4 6 0 -0.000000 -0.707609 0.270882 5 6 0 0.000000 0.707609 0.270882 6 6 0 0.000000 1.410846 1.493035 7 1 0 0.000000 2.495285 1.481911 8 6 0 0.000000 1.329548 -1.022509 9 7 0 0.000000 0.683197 -2.156429 10 7 0 -0.000000 -0.683197 -2.156429 11 6 0 -0.000000 -1.329548 -1.022509 12 8 0 -0.000000 -2.683305 -1.067974 13 1 0 -0.000000 -2.912815 -2.016188 14 8 0 0.000000 2.683305 -1.067974 15 1 0 0.000000 2.912815 -2.016188 16 1 0 -0.000000 -2.495285 1.481911 17 1 0 -0.000000 -1.241213 3.627992 18 1 0 0.000000 1.241213 3.627992 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2947698 1.1017015 0.5952293 Standard basis: 6-31G(d) (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A1 symmetry. There are 24 symmetry adapted cartesian basis functions of A2 symmetry. There are 24 symmetry adapted cartesian basis functions of B1 symmetry. There are 72 symmetry adapted cartesian basis functions of B2 symmetry. There are 72 symmetry adapted basis functions of A1 symmetry. There are 24 symmetry adapted basis functions of A2 symmetry. There are 24 symmetry adapted basis functions of B1 symmetry. There are 72 symmetry adapted basis functions of B2 symmetry. 192 basis functions, 360 primitive gaussians, 192 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 659.8324806373 Hartrees. NAtoms= 18 NActive= 18 NUniq= 9 SFac= 4.00D+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= 192 RedAO= T EigKep= 3.49D-04 NBF= 72 24 24 72 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 72 24 24 72 Initial guess from the checkpoint file: "/scratch/webmo-13362/590996/Gau-7534.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (A2) (B2) (A1) (B2) (B1) (A1) (B1) (A1) (A2) (B1) (B2) (A2) Virtual (B1) (A2) (B1) (A2) (A1) (B2) (A1) (B2) (A1) (B2) (A2) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (B1) (A1) (B2) (B1) (A1) (A2) (A1) (B2) (A1) (B2) (A1) (B2) (A2) (B1) (A1) (A1) (B1) (B2) (B2) (A2) (A1) (B2) (B1) (A2) (B2) (B2) (A1) (A1) (B2) (A1) (A1) (A2) (B2) (B1) (B2) (A1) (A2) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (B1) (B1) (A1) (B2) (A1) (A2) (B2) (B1) (A1) (A2) (B1) (A1) (B2) (B1) (A2) (B1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (A1) (B2) (A2) (A1) (B1) (A1) (B2) (B2) (A1) (B2) (B2) (A1) (B2) (B1) (A1) (A2) (A1) (B2) (A2) (A2) (B1) (B2) (A2) (A1) (B1) (A1) (B2) (A1) (B2) (B1) (A2) (A1) (B2) (B2) (A1) (A2) (A1) (B2) (A2) (A1) (B2) (B2) (B2) (A1) (A1) (B2) (B2) (B2) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (B2) Keep R1 ints in memory in symmetry-blocked form, NReq=217384887. 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) = -568.394921470 A.U. after 9 cycles NFock= 9 Conv=0.46D-08 -V/T= 2.0091 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000104239 0.000000000 -0.000265862 2 6 0.000104239 -0.000000000 0.000265862 3 6 -0.000240719 0.000000000 0.000058651 4 6 0.000327346 -0.000000000 -0.000126114 5 6 0.000327346 -0.000000000 0.000126114 6 6 -0.000240719 0.000000000 -0.000058651 7 1 0.000023022 -0.000000000 0.000015664 8 6 -0.000405249 0.000000000 -0.000085771 9 7 0.000157750 -0.000000000 0.000069469 10 7 0.000157750 -0.000000000 -0.000069469 11 6 -0.000405249 0.000000000 0.000085771 12 8 0.000005417 -0.000000000 -0.000000058 13 1 0.000017345 -0.000000000 0.000025856 14 8 0.000005417 -0.000000000 0.000000058 15 1 0.000017345 0.000000000 -0.000025856 16 1 0.000023022 0.000000000 -0.000015664 17 1 0.000010848 -0.000000000 -0.000006919 18 1 0.000010848 -0.000000000 0.000006919 ------------------------------------------------------------------- Cartesian Forces: Max 0.000405249 RMS 0.000131829 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000210887 RMS 0.000060230 Search for a local minimum. Step number 6 out of a maximum of 98 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= -3.40D-06 DEPred=-2.78D-06 R= 1.22D+00 TightC=F SS= 1.41D+00 RLast= 4.59D-03 DXNew= 1.4270D+00 1.3781D-02 Trust test= 1.22D+00 RLast= 4.59D-03 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.02142 0.02188 0.02188 0.02770 0.02775 Eigenvalues --- 0.02783 0.02827 0.02830 0.02830 0.02832 Eigenvalues --- 0.02870 0.02873 0.02878 0.02962 0.03073 Eigenvalues --- 0.13872 0.16000 0.16000 0.16000 0.16094 Eigenvalues --- 0.17772 0.21518 0.22000 0.23411 0.24507 Eigenvalues --- 0.25000 0.25000 0.25000 0.25250 0.33198 Eigenvalues --- 0.33234 0.33266 0.33441 0.34566 0.38963 Eigenvalues --- 0.47428 0.50308 0.52046 0.52445 0.53624 Eigenvalues --- 0.54663 0.56381 0.58083 0.59755 0.60137 Eigenvalues --- 0.63510 0.74353 0.77829 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 RFO step: Lambda=-9.19091488D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.35456 -0.37071 0.01615 Iteration 1 RMS(Cart)= 0.00018464 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000002 ClnCor: largest displacement from symmetrization is 1.41D-12 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66685 0.00021 0.00037 0.00025 0.00062 2.66747 R2 2.61358 -0.00012 -0.00036 -0.00011 -0.00047 2.61311 R3 2.05303 -0.00001 -0.00007 0.00004 -0.00004 2.05300 R4 2.61358 -0.00012 -0.00036 -0.00011 -0.00047 2.61311 R5 2.05303 -0.00001 -0.00007 0.00004 -0.00004 2.05300 R6 2.66458 0.00013 0.00024 0.00019 0.00043 2.66501 R7 2.04940 -0.00002 -0.00000 -0.00003 -0.00003 2.04937 R8 2.67437 -0.00004 -0.00028 -0.00005 -0.00033 2.67404 R9 2.71205 -0.00020 -0.00010 -0.00042 -0.00051 2.71154 R10 2.66458 0.00013 0.00024 0.00019 0.00043 2.66501 R11 2.71205 -0.00020 -0.00010 -0.00042 -0.00051 2.71154 R12 2.04940 -0.00002 -0.00000 -0.00003 -0.00003 2.04937 R13 2.46647 0.00019 0.00023 0.00020 0.00043 2.46690 R14 2.55967 0.00003 -0.00027 0.00009 -0.00018 2.55949 R15 2.58211 0.00005 -0.00075 0.00058 -0.00017 2.58194 R16 2.46647 0.00019 0.00023 0.00020 0.00043 2.46690 R17 2.55967 0.00003 -0.00027 0.00009 -0.00018 2.55949 R18 1.84361 0.00002 0.00001 -0.00001 -0.00000 1.84360 R19 1.84361 0.00002 0.00001 -0.00001 -0.00000 1.84360 A1 2.10587 0.00001 -0.00001 0.00001 -0.00000 2.10587 A2 2.08632 -0.00000 -0.00027 0.00006 -0.00021 2.08611 A3 2.09099 -0.00000 0.00028 -0.00008 0.00021 2.09120 A4 2.10587 0.00001 -0.00001 0.00001 -0.00000 2.10587 A5 2.08632 -0.00000 -0.00027 0.00006 -0.00021 2.08611 A6 2.09099 -0.00000 0.00028 -0.00008 0.00021 2.09120 A7 2.08437 -0.00001 0.00002 -0.00003 -0.00001 2.08436 A8 2.11613 0.00003 0.00014 0.00011 0.00025 2.11639 A9 2.08268 -0.00002 -0.00016 -0.00009 -0.00024 2.08244 A10 2.09294 0.00000 -0.00000 0.00001 0.00001 2.09295 A11 2.17123 -0.00008 -0.00012 -0.00019 -0.00031 2.17093 A12 2.01901 0.00008 0.00012 0.00018 0.00030 2.01931 A13 2.09294 0.00000 -0.00000 0.00001 0.00001 2.09295 A14 2.01901 0.00008 0.00012 0.00018 0.00030 2.01931 A15 2.17123 -0.00008 -0.00012 -0.00019 -0.00031 2.17093 A16 2.08437 -0.00001 0.00002 -0.00003 -0.00001 2.08436 A17 2.11613 0.00003 0.00014 0.00011 0.00025 2.11639 A18 2.08268 -0.00002 -0.00016 -0.00009 -0.00024 2.08244 A19 2.17529 -0.00006 -0.00030 -0.00010 -0.00040 2.17490 A20 2.05259 0.00004 0.00031 0.00002 0.00033 2.05292 A21 2.05530 0.00002 -0.00001 0.00008 0.00007 2.05537 A22 2.08888 -0.00002 0.00018 -0.00007 0.00010 2.08898 A23 2.08888 -0.00002 0.00018 -0.00007 0.00010 2.08898 A24 2.17529 -0.00006 -0.00030 -0.00010 -0.00040 2.17490 A25 2.05259 0.00004 0.00031 0.00002 0.00033 2.05292 A26 2.05530 0.00002 -0.00001 0.00008 0.00007 2.05537 A27 1.84185 0.00004 0.00020 -0.00012 0.00009 1.84193 A28 1.84185 0.00004 0.00020 -0.00012 0.00009 1.84193 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 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D22 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D24 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 D29 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D31 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D32 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D33 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D34 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D35 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D36 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D37 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D38 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D39 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D40 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D41 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000211 0.000450 YES RMS Force 0.000060 0.000300 YES Maximum Displacement 0.000511 0.001800 YES RMS Displacement 0.000185 0.001200 YES Predicted change in Energy=-4.593817D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4112 -DE/DX = 0.0002 ! ! R2 R(1,6) 1.383 -DE/DX = -0.0001 ! ! R3 R(1,18) 1.0864 -DE/DX = 0.0 ! ! R4 R(2,3) 1.383 -DE/DX = -0.0001 ! ! R5 R(2,17) 1.0864 -DE/DX = 0.0 ! ! R6 R(3,4) 1.41 -DE/DX = 0.0001 ! ! R7 R(3,16) 1.0845 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4152 -DE/DX = 0.0 ! ! R9 R(4,11) 1.4352 -DE/DX = -0.0002 ! ! R10 R(5,6) 1.41 -DE/DX = 0.0001 ! ! R11 R(5,8) 1.4352 -DE/DX = -0.0002 ! ! R12 R(6,7) 1.0845 -DE/DX = 0.0 ! ! R13 R(8,9) 1.3052 -DE/DX = 0.0002 ! ! R14 R(8,14) 1.3545 -DE/DX = 0.0 ! ! R15 R(9,10) 1.3664 -DE/DX = 0.0 ! ! R16 R(10,11) 1.3052 -DE/DX = 0.0002 ! ! R17 R(11,12) 1.3545 -DE/DX = 0.0 ! ! R18 R(12,13) 0.9756 -DE/DX = 0.0 ! ! R19 R(14,15) 0.9756 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.6577 -DE/DX = 0.0 ! ! A2 A(2,1,18) 119.5374 -DE/DX = 0.0 ! ! A3 A(6,1,18) 119.8049 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.6577 -DE/DX = 0.0 ! ! A5 A(1,2,17) 119.5374 -DE/DX = 0.0 ! ! A6 A(3,2,17) 119.8049 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.4258 -DE/DX = 0.0 ! ! A8 A(2,3,16) 121.2454 -DE/DX = 0.0 ! ! A9 A(4,3,16) 119.3288 -DE/DX = 0.0 ! ! A10 A(3,4,5) 119.9165 -DE/DX = 0.0 ! ! A11 A(3,4,11) 124.4025 -DE/DX = -0.0001 ! ! A12 A(5,4,11) 115.681 -DE/DX = 0.0001 ! ! A13 A(4,5,6) 119.9165 -DE/DX = 0.0 ! ! A14 A(4,5,8) 115.681 -DE/DX = 0.0001 ! ! A15 A(6,5,8) 124.4025 -DE/DX = -0.0001 ! ! A16 A(1,6,5) 119.4258 -DE/DX = 0.0 ! ! A17 A(1,6,7) 121.2454 -DE/DX = 0.0 ! ! A18 A(5,6,7) 119.3288 -DE/DX = 0.0 ! ! A19 A(5,8,9) 124.6352 -DE/DX = -0.0001 ! ! A20 A(5,8,14) 117.6045 -DE/DX = 0.0 ! ! A21 A(9,8,14) 117.7603 -DE/DX = 0.0 ! ! A22 A(8,9,10) 119.6838 -DE/DX = 0.0 ! ! A23 A(9,10,11) 119.6838 -DE/DX = 0.0 ! ! A24 A(4,11,10) 124.6352 -DE/DX = -0.0001 ! ! A25 A(4,11,12) 117.6045 -DE/DX = 0.0 ! ! A26 A(10,11,12) 117.7603 -DE/DX = 0.0 ! ! A27 A(11,12,13) 105.53 -DE/DX = 0.0 ! ! A28 A(8,14,15) 105.53 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,17) 180.0 -DE/DX = 0.0 ! ! D3 D(18,1,2,3) 180.0 -DE/DX = 0.0 ! ! D4 D(18,1,2,17) 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(18,1,6,5) 180.0 -DE/DX = 0.0 ! ! D8 D(18,1,6,7) 0.0 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D10 D(1,2,3,16) 180.0 -DE/DX = 0.0 ! ! D11 D(17,2,3,4) 180.0 -DE/DX = 0.0 ! ! D12 D(17,2,3,16) 0.0 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 180.0 -DE/DX = 0.0 ! ! D15 D(16,3,4,5) 180.0 -DE/DX = 0.0 ! ! D16 D(16,3,4,11) 0.0 -DE/DX = 0.0 ! ! D17 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D18 D(3,4,5,8) 180.0 -DE/DX = 0.0 ! ! D19 D(11,4,5,6) 180.0 -DE/DX = 0.0 ! ! D20 D(11,4,5,8) 0.0 -DE/DX = 0.0 ! ! D21 D(3,4,11,10) 180.0 -DE/DX = 0.0 ! ! D22 D(3,4,11,12) 0.0 -DE/DX = 0.0 ! ! D23 D(5,4,11,10) 0.0 -DE/DX = 0.0 ! ! D24 D(5,4,11,12) 180.0 -DE/DX = 0.0 ! ! D25 D(4,5,6,1) 0.0 -DE/DX = 0.0 ! ! D26 D(4,5,6,7) 180.0 -DE/DX = 0.0 ! ! D27 D(8,5,6,1) 180.0 -DE/DX = 0.0 ! ! D28 D(8,5,6,7) 0.0 -DE/DX = 0.0 ! ! D29 D(4,5,8,9) 0.0 -DE/DX = 0.0 ! ! D30 D(4,5,8,14) 180.0 -DE/DX = 0.0 ! ! D31 D(6,5,8,9) 180.0 -DE/DX = 0.0 ! ! D32 D(6,5,8,14) 0.0 -DE/DX = 0.0 ! ! D33 D(5,8,9,10) 0.0 -DE/DX = 0.0 ! ! D34 D(14,8,9,10) 180.0 -DE/DX = 0.0 ! ! D35 D(5,8,14,15) 180.0 -DE/DX = 0.0 ! ! D36 D(9,8,14,15) 0.0 -DE/DX = 0.0 ! ! D37 D(8,9,10,11) 0.0 -DE/DX = 0.0 ! ! D38 D(9,10,11,4) 0.0 -DE/DX = 0.0 ! ! D39 D(9,10,11,12) 180.0 -DE/DX = 0.0 ! ! D40 D(4,11,12,13) 180.0 -DE/DX = 0.0 ! ! D41 D(10,11,12,13) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.110553 0.000000 -0.035765 2 6 0 -0.110553 -0.000000 1.375473 3 6 0 1.079183 -0.000000 2.080700 4 6 0 2.301335 -0.000000 1.377463 5 6 0 2.301335 -0.000000 -0.037755 6 6 0 1.079183 0.000000 -0.740992 7 1 0 1.090307 0.000000 -1.825431 8 6 0 3.594727 -0.000000 -0.659694 9 7 0 4.728646 -0.000000 -0.013343 10 7 0 4.728646 -0.000000 1.353051 11 6 0 3.594727 -0.000000 1.999402 12 8 0 3.640192 -0.000000 3.353159 13 1 0 4.588405 -0.000000 3.582669 14 8 0 3.640192 0.000000 -2.013451 15 1 0 4.588405 -0.000000 -2.242961 16 1 0 1.090307 -0.000000 3.165139 17 1 0 -1.055774 -0.000000 1.911067 18 1 0 -1.055774 0.000000 -0.571359 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411238 0.000000 3 C 2.427941 1.383046 0.000000 4 C 2.795428 2.411889 1.410035 0.000000 5 C 2.411889 2.795428 2.445712 1.415217 0.000000 6 C 1.383046 2.427941 2.821692 2.445712 1.410035 7 H 2.155219 3.418750 3.906147 3.424196 2.159254 8 C 3.757444 4.227411 3.719909 2.413062 1.435155 9 N 4.839251 5.034547 4.207565 2.797531 2.427434 10 N 5.034547 4.839251 3.721298 2.427434 2.797531 11 C 4.227411 3.757444 2.516857 1.435155 2.413062 12 O 5.054987 4.240204 2.859706 2.386612 3.645660 13 H 5.930706 5.191524 3.817140 3.177047 4.282308 14 O 4.240204 5.054987 4.829166 3.645660 2.386612 15 H 5.191524 5.930706 5.568545 4.282308 3.177047 16 H 3.418750 2.155219 1.084496 2.159254 3.424196 17 H 2.164162 1.086418 2.141685 3.399252 3.881764 18 H 1.086418 2.164162 3.404623 3.881764 3.399252 6 7 8 9 10 6 C 0.000000 7 H 1.084496 0.000000 8 C 2.516857 2.762438 0.000000 9 N 3.721298 4.064626 1.305199 0.000000 10 N 4.207565 4.831177 2.310177 1.366394 0.000000 11 C 3.719909 4.571812 2.659096 2.310177 1.305199 12 O 4.829166 5.772323 4.013111 3.538089 2.277096 13 H 5.568545 6.440827 4.357183 3.598746 2.234025 14 O 2.859706 2.556808 1.354521 2.277096 3.538089 15 H 3.817140 3.522929 1.869260 2.234025 3.598746 16 H 3.906147 4.990571 4.571812 4.831177 4.064626 17 H 3.404623 4.308954 5.313753 6.096136 5.811274 18 H 2.141685 2.485630 4.651340 5.811274 6.096136 11 12 13 14 15 11 C 0.000000 12 O 1.354521 0.000000 13 H 1.869260 0.975594 0.000000 14 O 4.013111 5.366611 5.675886 0.000000 15 H 4.357183 5.675886 5.825631 0.975594 0.000000 16 H 2.762438 2.556808 3.522929 5.772323 6.440827 17 H 4.651340 4.912405 5.886511 6.119962 7.008046 18 H 5.313753 6.119962 7.008046 4.912405 5.886511 16 17 18 16 H 0.000000 17 H 2.485630 0.000000 18 H 4.308954 2.482426 0.000000 Stoichiometry C8H6N2O2 Framework group C2V[SGV(C8H6N2O2)] Deg. of freedom 17 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000000 0.705619 2.682771 2 6 0 -0.000000 -0.705619 2.682771 3 6 0 -0.000000 -1.410846 1.493035 4 6 0 -0.000000 -0.707609 0.270882 5 6 0 0.000000 0.707609 0.270882 6 6 0 0.000000 1.410846 1.493035 7 1 0 0.000000 2.495285 1.481911 8 6 0 0.000000 1.329548 -1.022509 9 7 0 0.000000 0.683197 -2.156429 10 7 0 -0.000000 -0.683197 -2.156429 11 6 0 -0.000000 -1.329548 -1.022509 12 8 0 -0.000000 -2.683305 -1.067974 13 1 0 0.000000 -2.912815 -2.016188 14 8 0 0.000000 2.683305 -1.067974 15 1 0 0.000000 2.912815 -2.016188 16 1 0 -0.000000 -2.495285 1.481911 17 1 0 -0.000000 -1.241213 3.627992 18 1 0 0.000000 1.241213 3.627992 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2947698 1.1017015 0.5952293 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (A2) (B2) (A1) (B2) (B1) (A1) (B1) (A1) (A2) (B1) (B2) (A2) Virtual (B1) (A2) (B1) (A2) (A1) (B2) (A1) (B2) (A1) (B2) (A2) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (B1) (A1) (B2) (B1) (A1) (A2) (A1) (B2) (A1) (B2) (A1) (B2) (A2) (B1) (A1) (A1) (B1) (B2) (B2) (A2) (A1) (B2) (B1) (A2) (B2) (B2) (A1) (A1) (B2) (A1) (A1) (A2) (B2) (B1) (B2) (A1) (A2) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (B1) (B1) (A1) (B2) (A1) (A2) (B2) (B1) (A1) (A2) (B1) (A1) (B2) (B1) (A2) (B1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (A1) (B2) (A2) (A1) (B1) (A1) (B2) (B2) (A1) (B2) (B2) (A1) (B2) (B1) (A1) (A2) (A1) (B2) (A2) (A2) (B1) (B2) (A2) (A1) (B1) (A1) (B2) (A1) (B2) (B1) (A2) (A1) (B2) (B2) (A1) (A2) (A1) (B2) (A2) (A1) (B2) (B2) (B2) (A1) (A1) (B2) (B2) (B2) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -19.18937 -19.18937 -14.35322 -14.35302 -10.28468 Alpha occ. eigenvalues -- -10.28466 -10.22175 -10.22127 -10.21263 -10.21217 Alpha occ. eigenvalues -- -10.21104 -10.21102 -1.08571 -1.07888 -0.98957 Alpha occ. eigenvalues -- -0.87864 -0.81366 -0.78900 -0.77055 -0.67047 Alpha occ. eigenvalues -- -0.66217 -0.62084 -0.57730 -0.56991 -0.54000 Alpha occ. eigenvalues -- -0.50056 -0.47191 -0.45883 -0.45033 -0.45012 Alpha occ. eigenvalues -- -0.41183 -0.41148 -0.40532 -0.38624 -0.37630 Alpha occ. eigenvalues -- -0.36584 -0.33564 -0.32005 -0.27822 -0.27714 Alpha occ. eigenvalues -- -0.24398 -0.22454 Alpha virt. eigenvalues -- -0.04958 -0.04328 0.03856 0.07759 0.07879 Alpha virt. eigenvalues -- 0.08069 0.09747 0.13875 0.16579 0.17469 Alpha virt. eigenvalues -- 0.19497 0.19652 0.23413 0.24010 0.25597 Alpha virt. eigenvalues -- 0.28033 0.31118 0.32499 0.33931 0.37810 Alpha virt. eigenvalues -- 0.44301 0.46306 0.49361 0.50680 0.52207 Alpha virt. eigenvalues -- 0.53708 0.54145 0.55633 0.55661 0.56198 Alpha virt. eigenvalues -- 0.57795 0.59530 0.59872 0.61723 0.62224 Alpha virt. eigenvalues -- 0.63114 0.63536 0.67251 0.68388 0.69529 Alpha virt. eigenvalues -- 0.69813 0.69817 0.76224 0.77501 0.78494 Alpha virt. eigenvalues -- 0.79057 0.81450 0.81889 0.81982 0.84436 Alpha virt. eigenvalues -- 0.86369 0.87990 0.91247 0.91535 0.92992 Alpha virt. eigenvalues -- 0.94662 0.97293 0.98649 0.99922 1.01087 Alpha virt. eigenvalues -- 1.03587 1.07354 1.10274 1.10641 1.18151 Alpha virt. eigenvalues -- 1.18464 1.21731 1.22794 1.24061 1.26383 Alpha virt. eigenvalues -- 1.28636 1.33777 1.33997 1.35535 1.40560 Alpha virt. eigenvalues -- 1.42456 1.42866 1.43048 1.44384 1.46521 Alpha virt. eigenvalues -- 1.47816 1.50726 1.56757 1.58380 1.67596 Alpha virt. eigenvalues -- 1.69936 1.70642 1.71119 1.74708 1.78282 Alpha virt. eigenvalues -- 1.79952 1.80417 1.85148 1.87216 1.88190 Alpha virt. eigenvalues -- 1.89148 1.89490 1.91227 1.91674 1.99890 Alpha virt. eigenvalues -- 1.99918 2.07560 2.10517 2.10752 2.12151 Alpha virt. eigenvalues -- 2.15447 2.17445 2.19086 2.24515 2.27004 Alpha virt. eigenvalues -- 2.28196 2.32636 2.35508 2.37414 2.37502 Alpha virt. eigenvalues -- 2.39754 2.45754 2.46190 2.47980 2.50838 Alpha virt. eigenvalues -- 2.59138 2.61968 2.63591 2.65104 2.66501 Alpha virt. eigenvalues -- 2.69998 2.71292 2.72070 2.75016 2.83309 Alpha virt. eigenvalues -- 2.85339 2.95930 2.96648 3.00225 3.01727 Alpha virt. eigenvalues -- 3.21591 3.36169 3.52579 3.76624 4.01444 Alpha virt. eigenvalues -- 4.04842 4.07821 4.10496 4.12466 4.26677 Alpha virt. eigenvalues -- 4.31000 4.40785 4.42152 4.53825 4.83383 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.906517 0.499637 -0.017301 -0.039245 -0.001850 0.492498 2 C 0.499637 4.906517 0.492498 -0.001850 -0.039245 -0.017301 3 C -0.017301 0.492498 5.126124 0.425687 -0.060605 -0.067868 4 C -0.039245 -0.001850 0.425687 4.925643 0.507831 -0.060605 5 C -0.001850 -0.039245 -0.060605 0.507831 4.925643 0.425687 6 C 0.492498 -0.017301 -0.067868 -0.060605 0.425687 5.126124 7 H -0.044212 0.004132 0.000454 0.004590 -0.033390 0.360750 8 C 0.007223 -0.000754 0.015834 -0.019765 0.317566 -0.073876 9 N -0.000216 0.000024 -0.000944 -0.053116 -0.022316 0.010200 10 N 0.000024 -0.000216 0.010200 -0.022316 -0.053116 -0.000944 11 C -0.000754 0.007223 -0.073876 0.317566 -0.019765 0.015834 12 O 0.000005 0.000312 0.002050 -0.067626 0.002999 -0.000075 13 H -0.000001 0.000008 -0.001015 0.009878 0.000278 0.000011 14 O 0.000312 0.000005 -0.000075 0.002999 -0.067626 0.002050 15 H 0.000008 -0.000001 0.000011 0.000278 0.009878 -0.001015 16 H 0.004132 -0.044212 0.360750 -0.033390 0.004590 0.000454 17 H -0.040076 0.360525 -0.036474 0.002565 0.000961 0.003984 18 H 0.360525 -0.040076 0.003984 0.000961 0.002565 -0.036474 7 8 9 10 11 12 1 C -0.044212 0.007223 -0.000216 0.000024 -0.000754 0.000005 2 C 0.004132 -0.000754 0.000024 -0.000216 0.007223 0.000312 3 C 0.000454 0.015834 -0.000944 0.010200 -0.073876 0.002050 4 C 0.004590 -0.019765 -0.053116 -0.022316 0.317566 -0.067626 5 C -0.033390 0.317566 -0.022316 -0.053116 -0.019765 0.002999 6 C 0.360750 -0.073876 0.010200 -0.000944 0.015834 -0.000075 7 H 0.549016 -0.009815 0.000141 -0.000008 -0.000149 0.000000 8 C -0.009815 4.726633 0.372556 -0.028152 -0.071561 -0.000198 9 N 0.000141 0.372556 6.995834 0.180668 -0.028152 0.004143 10 N -0.000008 -0.028152 0.180668 6.995834 0.372556 -0.092867 11 C -0.000149 -0.071561 -0.028152 0.372556 4.726633 0.311234 12 O 0.000000 -0.000198 0.004143 -0.092867 0.311234 8.222229 13 H -0.000000 -0.000061 0.000020 0.013829 -0.028929 0.233836 14 O 0.007264 0.311234 -0.092867 0.004143 -0.000198 0.000000 15 H -0.000274 -0.028929 0.013829 0.000020 -0.000061 -0.000000 16 H 0.000016 -0.000149 -0.000008 0.000141 -0.009815 0.007264 17 H -0.000158 0.000012 -0.000000 0.000001 -0.000165 -0.000003 18 H -0.004626 -0.000165 0.000001 -0.000000 0.000012 0.000000 13 14 15 16 17 18 1 C -0.000001 0.000312 0.000008 0.004132 -0.040076 0.360525 2 C 0.000008 0.000005 -0.000001 -0.044212 0.360525 -0.040076 3 C -0.001015 -0.000075 0.000011 0.360750 -0.036474 0.003984 4 C 0.009878 0.002999 0.000278 -0.033390 0.002565 0.000961 5 C 0.000278 -0.067626 0.009878 0.004590 0.000961 0.002565 6 C 0.000011 0.002050 -0.001015 0.000454 0.003984 -0.036474 7 H -0.000000 0.007264 -0.000274 0.000016 -0.000158 -0.004626 8 C -0.000061 0.311234 -0.028929 -0.000149 0.000012 -0.000165 9 N 0.000020 -0.092867 0.013829 -0.000008 -0.000000 0.000001 10 N 0.013829 0.004143 0.000020 0.000141 0.000001 -0.000000 11 C -0.028929 -0.000198 -0.000061 -0.009815 -0.000165 0.000012 12 O 0.233836 0.000000 -0.000000 0.007264 -0.000003 0.000000 13 H 0.355806 -0.000000 -0.000001 -0.000274 -0.000000 0.000000 14 O -0.000000 8.222229 0.233836 0.000000 0.000000 -0.000003 15 H -0.000001 0.233836 0.355806 -0.000000 0.000000 -0.000000 16 H -0.000274 0.000000 -0.000000 0.549016 -0.004626 -0.000158 17 H -0.000000 0.000000 0.000000 -0.004626 0.573712 -0.004856 18 H 0.000000 -0.000003 -0.000000 -0.000158 -0.004856 0.573712 Mulliken charges: 1 1 C -0.127227 2 C -0.127227 3 C -0.179435 4 C 0.099914 5 C 0.099914 6 C -0.179435 7 H 0.166268 8 C 0.482368 9 N -0.379797 10 N -0.379797 11 C 0.482368 12 O -0.623303 13 H 0.416614 14 O -0.623303 15 H 0.416614 16 H 0.166268 17 H 0.144597 18 H 0.144597 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.017370 2 C 0.017370 3 C -0.013167 4 C 0.099914 5 C 0.099914 6 C -0.013167 8 C 0.482368 9 N -0.379797 10 N -0.379797 11 C 0.482368 12 O -0.206688 14 O -0.206688 Electronic spatial extent (au): = 1785.8388 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= 0.0000 Z= 2.5021 Tot= 2.5021 Quadrupole moment (field-independent basis, Debye-Ang): XX= -69.0566 YY= -60.0194 ZZ= -63.1592 XY= 0.0000 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.9782 YY= 4.0590 ZZ= 0.9192 XY= 0.0000 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= 0.0000 ZZZ= 25.4762 XYY= -0.0000 XXY= 0.0000 XXZ= -9.1340 XZZ= 0.0000 YZZ= 0.0000 YYZ= -24.8436 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -64.6150 YYYY= -896.5114 ZZZZ= -1199.0852 XXXY= -0.0000 XXXZ= 0.0000 YYYX= -0.0000 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -177.8289 XXZZ= -231.0104 YYZZ= -259.1445 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= -0.0000 N-N= 6.598324806373D+02 E-N=-2.644426641331D+03 KE= 5.632448885463D+02 Symmetry A1 KE= 2.748711840285D+02 Symmetry A2 KE= 9.880247117722D+00 Symmetry B1 KE= 1.140455006569D+01 Symmetry B2 KE= 2.670889073343D+02 B after Tr= -0.020904 0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,1,B5,2,A4,3,D3,0 H,6,B6,1,A5,2,D4,0 C,5,B7,6,A6,1,D5,0 N,8,B8,5,A7,6,D6,0 N,9,B9,8,A8,5,D7,0 C,10,B10,9,A9,8,D8,0 O,11,B11,10,A10,9,D9,0 H,12,B12,11,A11,10,D10,0 O,8,B13,5,A12,6,D11,0 H,14,B14,8,A13,5,D12,0 H,3,B15,4,A14,5,D13,0 H,2,B16,1,A15,6,D14,0 H,1,B17,2,A16,3,D15,0 Variables: B1=1.41123806 B2=1.38304607 B3=1.41003542 B4=1.41521722 B5=1.38304607 B6=1.08449627 B7=1.43515493 B8=1.30519855 B9=1.36639406 B10=1.30519855 B11=1.35452086 B12=0.97559397 B13=1.35452086 B14=0.97559397 B15=1.08449627 B16=1.08641769 B17=1.08641769 A1=120.65773968 A2=119.42575539 A3=119.91650494 A4=120.65773968 A5=121.24544117 A6=124.40248855 A7=124.63521962 A8=119.68377387 A9=119.68377387 A10=117.76025265 A11=105.52997188 A12=117.60452772 A13=105.52997188 A14=119.32880344 A15=119.53735083 A16=119.53735083 D1=0. D2=0. D3=0. D4=180. D5=180. D6=180. D7=0. D8=0. D9=180. D10=0. D11=0. D12=180. D13=180. D14=180. D15=180. Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-1\FOpt\RB3LYP\6-31G(d)\C8H6N2O2\BESSELMAN\29-Mar-20 21\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C8H6O2N2 1,4-phtha lazinediol\\0,1\C,-0.1105529665,0.0000000015,-0.0357650613\C,-0.110552 9737,-0.0000000008,1.3754730008\C,1.0791828138,-0.0000000034,2.0807000 475\C,2.3013354154,-0.0000000037,1.3774625927\C,2.3013354227,-0.000000 0013,-0.0377546285\C,1.0791828283,0.0000000014,-0.7409920958\H,1.09030 66706,0.0000000032,-1.8254313117\C,3.5947268024,-0.0000000017,-0.65969 38731\N,4.7286464807,-0.0000000041,-0.0133430329\N,4.7286464737,-0.000 0000064,1.3530510221\C,3.5947267888,-0.0000000062,1.9994018507\O,3.640 1919146,-0.0000000086,3.3531594681\H,4.5884053749,-0.0000000101,3.5826 694578\O,3.6401919421,0.0000000005,-2.0134514901\H,4.5884054048,-0.000 0000002,-2.2429614701\H,1.0903066451,-0.0000000053,3.1651392636\H,-1.0 557738468,-0.0000000007,1.9110669588\H,-1.0557738341,0.0000000036,-0.5 71359029\\Version=ES64L-G16RevC.01\State=1-A1\HF=-568.3949215\RMSD=4.6 34e-09\RMSF=1.318e-04\Dipole=-0.984407,0.,0.\Quadrupole=0.6834073,-3.7 011799,3.0177726,0.,0.,0.\PG=C02V [SGV(C8H6N2O2)]\\@ The archive entry for this job was punched. It takes a long time to grow an old friend. -- John Leonard Job cpu time: 0 days 0 hours 9 minutes 17.7 seconds. Elapsed time: 0 days 0 hours 0 minutes 49.8 seconds. File lengths (MBytes): RWF= 21 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 16 at Mon Mar 29 13:32:39 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-13362/590996/Gau-7534.chk" ---------------------------- C8H6O2N2 1,4-phthalazinediol ---------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.1105529665,0.0000000015,-0.0357650613 C,0,-0.1105529737,-0.0000000008,1.3754730008 C,0,1.0791828138,-0.0000000034,2.0807000475 C,0,2.3013354154,-0.0000000037,1.3774625927 C,0,2.3013354227,-0.0000000013,-0.0377546285 C,0,1.0791828283,0.0000000014,-0.7409920958 H,0,1.0903066706,0.0000000032,-1.8254313117 C,0,3.5947268024,-0.0000000017,-0.6596938731 N,0,4.7286464807,-0.0000000041,-0.0133430329 N,0,4.7286464737,-0.0000000064,1.3530510221 C,0,3.5947267888,-0.0000000062,1.9994018507 O,0,3.6401919146,-0.0000000086,3.3531594681 H,0,4.5884053749,-0.0000000101,3.5826694578 O,0,3.6401919421,0.0000000005,-2.0134514901 H,0,4.5884054048,-0.0000000002,-2.2429614701 H,0,1.0903066451,-0.0000000053,3.1651392636 H,0,-1.0557738468,-0.0000000007,1.9110669588 H,0,-1.0557738341,0.0000000036,-0.571359029 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4112 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.383 calculate D2E/DX2 analytically ! ! R3 R(1,18) 1.0864 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.383 calculate D2E/DX2 analytically ! ! R5 R(2,17) 1.0864 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.41 calculate D2E/DX2 analytically ! ! R7 R(3,16) 1.0845 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4152 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.4352 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.41 calculate D2E/DX2 analytically ! ! R11 R(5,8) 1.4352 calculate D2E/DX2 analytically ! ! R12 R(6,7) 1.0845 calculate D2E/DX2 analytically ! ! R13 R(8,9) 1.3052 calculate D2E/DX2 analytically ! ! R14 R(8,14) 1.3545 calculate D2E/DX2 analytically ! ! R15 R(9,10) 1.3664 calculate D2E/DX2 analytically ! ! R16 R(10,11) 1.3052 calculate D2E/DX2 analytically ! ! R17 R(11,12) 1.3545 calculate D2E/DX2 analytically ! ! R18 R(12,13) 0.9756 calculate D2E/DX2 analytically ! ! R19 R(14,15) 0.9756 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.6577 calculate D2E/DX2 analytically ! ! A2 A(2,1,18) 119.5374 calculate D2E/DX2 analytically ! ! A3 A(6,1,18) 119.8049 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.6577 calculate D2E/DX2 analytically ! ! A5 A(1,2,17) 119.5374 calculate D2E/DX2 analytically ! ! A6 A(3,2,17) 119.8049 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 119.4258 calculate D2E/DX2 analytically ! ! A8 A(2,3,16) 121.2454 calculate D2E/DX2 analytically ! ! A9 A(4,3,16) 119.3288 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 119.9165 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 124.4025 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 115.681 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 119.9165 calculate D2E/DX2 analytically ! ! A14 A(4,5,8) 115.681 calculate D2E/DX2 analytically ! ! A15 A(6,5,8) 124.4025 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 119.4258 calculate D2E/DX2 analytically ! ! A17 A(1,6,7) 121.2454 calculate D2E/DX2 analytically ! ! A18 A(5,6,7) 119.3288 calculate D2E/DX2 analytically ! ! A19 A(5,8,9) 124.6352 calculate D2E/DX2 analytically ! ! A20 A(5,8,14) 117.6045 calculate D2E/DX2 analytically ! ! A21 A(9,8,14) 117.7603 calculate D2E/DX2 analytically ! ! A22 A(8,9,10) 119.6838 calculate D2E/DX2 analytically ! ! A23 A(9,10,11) 119.6838 calculate D2E/DX2 analytically ! ! A24 A(4,11,10) 124.6352 calculate D2E/DX2 analytically ! ! A25 A(4,11,12) 117.6045 calculate D2E/DX2 analytically ! ! A26 A(10,11,12) 117.7603 calculate D2E/DX2 analytically ! ! A27 A(11,12,13) 105.53 calculate D2E/DX2 analytically ! ! A28 A(8,14,15) 105.53 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,17) 180.0 calculate D2E/DX2 analytically ! ! D3 D(18,1,2,3) 180.0 calculate D2E/DX2 analytically ! ! D4 D(18,1,2,17) 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(18,1,6,5) 180.0 calculate D2E/DX2 analytically ! ! D8 D(18,1,6,7) 0.0 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.0 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,16) 180.0 calculate D2E/DX2 analytically ! ! D11 D(17,2,3,4) 180.0 calculate D2E/DX2 analytically ! ! D12 D(17,2,3,16) 0.0 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) 180.0 calculate D2E/DX2 analytically ! ! D15 D(16,3,4,5) 180.0 calculate D2E/DX2 analytically ! ! D16 D(16,3,4,11) 0.0 calculate D2E/DX2 analytically ! ! D17 D(3,4,5,6) 0.0 calculate D2E/DX2 analytically ! ! D18 D(3,4,5,8) 180.0 calculate D2E/DX2 analytically ! ! D19 D(11,4,5,6) 180.0 calculate D2E/DX2 analytically ! ! D20 D(11,4,5,8) 0.0 calculate D2E/DX2 analytically ! ! D21 D(3,4,11,10) 180.0 calculate D2E/DX2 analytically ! ! D22 D(3,4,11,12) 0.0 calculate D2E/DX2 analytically ! ! D23 D(5,4,11,10) 0.0 calculate D2E/DX2 analytically ! ! D24 D(5,4,11,12) 180.0 calculate D2E/DX2 analytically ! ! D25 D(4,5,6,1) 0.0 calculate D2E/DX2 analytically ! ! D26 D(4,5,6,7) 180.0 calculate D2E/DX2 analytically ! ! D27 D(8,5,6,1) 180.0 calculate D2E/DX2 analytically ! ! D28 D(8,5,6,7) 0.0 calculate D2E/DX2 analytically ! ! D29 D(4,5,8,9) 0.0 calculate D2E/DX2 analytically ! ! D30 D(4,5,8,14) 180.0 calculate D2E/DX2 analytically ! ! D31 D(6,5,8,9) 180.0 calculate D2E/DX2 analytically ! ! D32 D(6,5,8,14) 0.0 calculate D2E/DX2 analytically ! ! D33 D(5,8,9,10) 0.0 calculate D2E/DX2 analytically ! ! D34 D(14,8,9,10) 180.0 calculate D2E/DX2 analytically ! ! D35 D(5,8,14,15) 180.0 calculate D2E/DX2 analytically ! ! D36 D(9,8,14,15) 0.0 calculate D2E/DX2 analytically ! ! D37 D(8,9,10,11) 0.0 calculate D2E/DX2 analytically ! ! D38 D(9,10,11,4) 0.0 calculate D2E/DX2 analytically ! ! D39 D(9,10,11,12) 180.0 calculate D2E/DX2 analytically ! ! D40 D(4,11,12,13) 180.0 calculate D2E/DX2 analytically ! ! D41 D(10,11,12,13) 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 -0.110553 0.000000 -0.035765 2 6 0 -0.110553 -0.000000 1.375473 3 6 0 1.079183 -0.000000 2.080700 4 6 0 2.301335 -0.000000 1.377463 5 6 0 2.301335 -0.000000 -0.037755 6 6 0 1.079183 0.000000 -0.740992 7 1 0 1.090307 0.000000 -1.825431 8 6 0 3.594727 -0.000000 -0.659694 9 7 0 4.728646 -0.000000 -0.013343 10 7 0 4.728646 -0.000000 1.353051 11 6 0 3.594727 -0.000000 1.999402 12 8 0 3.640192 -0.000000 3.353159 13 1 0 4.588405 -0.000000 3.582669 14 8 0 3.640192 0.000000 -2.013451 15 1 0 4.588405 -0.000000 -2.242961 16 1 0 1.090307 -0.000000 3.165139 17 1 0 -1.055774 -0.000000 1.911067 18 1 0 -1.055774 0.000000 -0.571359 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411238 0.000000 3 C 2.427941 1.383046 0.000000 4 C 2.795428 2.411889 1.410035 0.000000 5 C 2.411889 2.795428 2.445712 1.415217 0.000000 6 C 1.383046 2.427941 2.821692 2.445712 1.410035 7 H 2.155219 3.418750 3.906147 3.424196 2.159254 8 C 3.757444 4.227411 3.719909 2.413062 1.435155 9 N 4.839251 5.034547 4.207565 2.797531 2.427434 10 N 5.034547 4.839251 3.721298 2.427434 2.797531 11 C 4.227411 3.757444 2.516857 1.435155 2.413062 12 O 5.054987 4.240204 2.859706 2.386612 3.645660 13 H 5.930706 5.191524 3.817140 3.177047 4.282308 14 O 4.240204 5.054987 4.829166 3.645660 2.386612 15 H 5.191524 5.930706 5.568545 4.282308 3.177047 16 H 3.418750 2.155219 1.084496 2.159254 3.424196 17 H 2.164162 1.086418 2.141685 3.399252 3.881764 18 H 1.086418 2.164162 3.404623 3.881764 3.399252 6 7 8 9 10 6 C 0.000000 7 H 1.084496 0.000000 8 C 2.516857 2.762438 0.000000 9 N 3.721298 4.064626 1.305199 0.000000 10 N 4.207565 4.831177 2.310177 1.366394 0.000000 11 C 3.719909 4.571812 2.659096 2.310177 1.305199 12 O 4.829166 5.772323 4.013111 3.538089 2.277096 13 H 5.568545 6.440827 4.357183 3.598746 2.234025 14 O 2.859706 2.556808 1.354521 2.277096 3.538089 15 H 3.817140 3.522929 1.869260 2.234025 3.598746 16 H 3.906147 4.990571 4.571812 4.831177 4.064626 17 H 3.404623 4.308954 5.313753 6.096136 5.811274 18 H 2.141685 2.485630 4.651340 5.811274 6.096136 11 12 13 14 15 11 C 0.000000 12 O 1.354521 0.000000 13 H 1.869260 0.975594 0.000000 14 O 4.013111 5.366611 5.675886 0.000000 15 H 4.357183 5.675886 5.825631 0.975594 0.000000 16 H 2.762438 2.556808 3.522929 5.772323 6.440827 17 H 4.651340 4.912405 5.886511 6.119962 7.008046 18 H 5.313753 6.119962 7.008046 4.912405 5.886511 16 17 18 16 H 0.000000 17 H 2.485630 0.000000 18 H 4.308954 2.482426 0.000000 Stoichiometry C8H6N2O2 Framework group C2V[SGV(C8H6N2O2)] Deg. of freedom 17 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000000 0.705619 2.682771 2 6 0 -0.000000 -0.705619 2.682771 3 6 0 -0.000000 -1.410846 1.493035 4 6 0 -0.000000 -0.707609 0.270882 5 6 0 0.000000 0.707609 0.270882 6 6 0 0.000000 1.410846 1.493035 7 1 0 0.000000 2.495285 1.481911 8 6 0 0.000000 1.329548 -1.022509 9 7 0 0.000000 0.683197 -2.156429 10 7 0 -0.000000 -0.683197 -2.156429 11 6 0 -0.000000 -1.329548 -1.022509 12 8 0 -0.000000 -2.683305 -1.067974 13 1 0 -0.000000 -2.912815 -2.016188 14 8 0 0.000000 2.683305 -1.067974 15 1 0 0.000000 2.912815 -2.016188 16 1 0 -0.000000 -2.495285 1.481911 17 1 0 -0.000000 -1.241213 3.627992 18 1 0 0.000000 1.241213 3.627992 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2947698 1.1017015 0.5952293 Standard basis: 6-31G(d) (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A1 symmetry. There are 24 symmetry adapted cartesian basis functions of A2 symmetry. There are 24 symmetry adapted cartesian basis functions of B1 symmetry. There are 72 symmetry adapted cartesian basis functions of B2 symmetry. There are 72 symmetry adapted basis functions of A1 symmetry. There are 24 symmetry adapted basis functions of A2 symmetry. There are 24 symmetry adapted basis functions of B1 symmetry. There are 72 symmetry adapted basis functions of B2 symmetry. 192 basis functions, 360 primitive gaussians, 192 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 659.8324806373 Hartrees. NAtoms= 18 NActive= 18 NUniq= 9 SFac= 4.00D+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= 192 RedAO= T EigKep= 3.49D-04 NBF= 72 24 24 72 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 72 24 24 72 Initial guess from the checkpoint file: "/scratch/webmo-13362/590996/Gau-7534.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (A2) (B2) (A1) (B2) (B1) (A1) (B1) (A1) (A2) (B1) (B2) (A2) Virtual (B1) (A2) (B1) (A2) (A1) (B2) (A1) (B2) (A1) (B2) (A2) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (B1) (A1) (B2) (B1) (A1) (A2) (A1) (B2) (A1) (B2) (A1) (B2) (A2) (B1) (A1) (A1) (B1) (B2) (B2) (A2) (A1) (B2) (B1) (A2) (B2) (B2) (A1) (A1) (B2) (A1) (A1) (A2) (B2) (B1) (B2) (A1) (A2) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (B1) (B1) (A1) (B2) (A1) (A2) (B2) (B1) (A1) (A2) (B1) (A1) (B2) (B1) (A2) (B1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (A1) (B2) (A2) (A1) (B1) (A1) (B2) (B2) (A1) (B2) (B2) (A1) (B2) (B1) (A1) (A2) (A1) (B2) (A2) (A2) (B1) (B2) (A2) (A1) (B1) (A1) (B2) (A1) (B2) (B1) (A2) (A1) (B2) (B2) (A1) (A2) (A1) (B2) (A2) (A1) (B2) (B2) (B2) (A1) (A1) (B2) (B2) (B2) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (B2) Keep R1 ints in memory in symmetry-blocked form, NReq=217384887. 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) = -568.394921470 A.U. after 1 cycles NFock= 1 Conv=0.28D-08 -V/T= 2.0091 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 192 NBasis= 192 NAE= 42 NBE= 42 NFC= 0 NFV= 0 NROrb= 192 NOA= 42 NOB= 42 NVA= 150 NVB= 150 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 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=111111111111111111 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=217392556. There are 30 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 30. 30 vectors produced by pass 0 Test12= 2.10D-14 3.33D-09 XBig12= 2.25D+02 1.01D+01. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 2.10D-14 3.33D-09 XBig12= 7.55D+01 2.69D+00. 30 vectors produced by pass 2 Test12= 2.10D-14 3.33D-09 XBig12= 1.47D+00 3.36D-01. 30 vectors produced by pass 3 Test12= 2.10D-14 3.33D-09 XBig12= 1.83D-02 2.15D-02. 30 vectors produced by pass 4 Test12= 2.10D-14 3.33D-09 XBig12= 1.93D-04 3.58D-03. 30 vectors produced by pass 5 Test12= 2.10D-14 3.33D-09 XBig12= 9.79D-07 1.50D-04. 24 vectors produced by pass 6 Test12= 2.10D-14 3.33D-09 XBig12= 1.92D-09 6.56D-06. 6 vectors produced by pass 7 Test12= 2.10D-14 3.33D-09 XBig12= 3.24D-12 2.09D-07. 2 vectors produced by pass 8 Test12= 2.10D-14 3.33D-09 XBig12= 5.34D-15 1.04D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 212 with 30 vectors. Isotropic polarizability for W= 0.000000 97.68 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 (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (A2) (B2) (A1) (B2) (B1) (A1) (B1) (A1) (A2) (B1) (B2) (A2) Virtual (B1) (A2) (B1) (A2) (A1) (B2) (A1) (B2) (A1) (B2) (A2) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (B1) (A1) (B2) (B1) (A1) (A2) (A1) (B2) (A1) (B2) (A1) (B2) (A2) (B1) (A1) (A1) (B1) (B2) (B2) (A2) (A1) (B2) (B1) (A2) (B2) (B2) (A1) (A1) (B2) (A1) (A1) (A2) (B2) (B1) (B2) (A1) (A2) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (B1) (B1) (A1) (B2) (A1) (A2) (B2) (B1) (A1) (A2) (B1) (A1) (B2) (B1) (A2) (B1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (A1) (B2) (A2) (A1) (B1) (A1) (B2) (B2) (A1) (B2) (B2) (A1) (B2) (B1) (A1) (A2) (A1) (B2) (A2) (A2) (B1) (B2) (A2) (A1) (B1) (A1) (B2) (A1) (B2) (B1) (A2) (A1) (B2) (B2) (A1) (A2) (A1) (B2) (A2) (A1) (B2) (B2) (B2) (A1) (A1) (B2) (B2) (B2) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -19.18937 -19.18937 -14.35322 -14.35302 -10.28468 Alpha occ. eigenvalues -- -10.28466 -10.22175 -10.22127 -10.21263 -10.21217 Alpha occ. eigenvalues -- -10.21104 -10.21102 -1.08571 -1.07888 -0.98957 Alpha occ. eigenvalues -- -0.87864 -0.81366 -0.78900 -0.77055 -0.67047 Alpha occ. eigenvalues -- -0.66217 -0.62084 -0.57730 -0.56991 -0.54000 Alpha occ. eigenvalues -- -0.50056 -0.47191 -0.45883 -0.45033 -0.45012 Alpha occ. eigenvalues -- -0.41183 -0.41148 -0.40532 -0.38624 -0.37630 Alpha occ. eigenvalues -- -0.36584 -0.33564 -0.32005 -0.27822 -0.27714 Alpha occ. eigenvalues -- -0.24398 -0.22454 Alpha virt. eigenvalues -- -0.04958 -0.04328 0.03856 0.07759 0.07879 Alpha virt. eigenvalues -- 0.08069 0.09747 0.13875 0.16579 0.17469 Alpha virt. eigenvalues -- 0.19497 0.19652 0.23413 0.24010 0.25597 Alpha virt. eigenvalues -- 0.28033 0.31118 0.32499 0.33931 0.37810 Alpha virt. eigenvalues -- 0.44301 0.46306 0.49361 0.50680 0.52207 Alpha virt. eigenvalues -- 0.53708 0.54145 0.55633 0.55661 0.56198 Alpha virt. eigenvalues -- 0.57795 0.59530 0.59872 0.61723 0.62224 Alpha virt. eigenvalues -- 0.63114 0.63536 0.67251 0.68388 0.69529 Alpha virt. eigenvalues -- 0.69813 0.69817 0.76224 0.77501 0.78494 Alpha virt. eigenvalues -- 0.79057 0.81450 0.81889 0.81982 0.84436 Alpha virt. eigenvalues -- 0.86369 0.87990 0.91247 0.91536 0.92992 Alpha virt. eigenvalues -- 0.94662 0.97293 0.98649 0.99922 1.01087 Alpha virt. eigenvalues -- 1.03587 1.07354 1.10274 1.10641 1.18151 Alpha virt. eigenvalues -- 1.18464 1.21731 1.22794 1.24061 1.26383 Alpha virt. eigenvalues -- 1.28636 1.33777 1.33997 1.35535 1.40560 Alpha virt. eigenvalues -- 1.42456 1.42866 1.43048 1.44384 1.46521 Alpha virt. eigenvalues -- 1.47816 1.50726 1.56757 1.58380 1.67596 Alpha virt. eigenvalues -- 1.69936 1.70642 1.71119 1.74708 1.78282 Alpha virt. eigenvalues -- 1.79952 1.80417 1.85148 1.87216 1.88190 Alpha virt. eigenvalues -- 1.89148 1.89490 1.91227 1.91674 1.99890 Alpha virt. eigenvalues -- 1.99918 2.07560 2.10517 2.10752 2.12151 Alpha virt. eigenvalues -- 2.15447 2.17445 2.19086 2.24515 2.27004 Alpha virt. eigenvalues -- 2.28196 2.32636 2.35508 2.37414 2.37502 Alpha virt. eigenvalues -- 2.39754 2.45754 2.46190 2.47980 2.50838 Alpha virt. eigenvalues -- 2.59138 2.61968 2.63591 2.65104 2.66501 Alpha virt. eigenvalues -- 2.69998 2.71292 2.72070 2.75016 2.83309 Alpha virt. eigenvalues -- 2.85339 2.95930 2.96648 3.00225 3.01727 Alpha virt. eigenvalues -- 3.21591 3.36169 3.52579 3.76624 4.01444 Alpha virt. eigenvalues -- 4.04842 4.07821 4.10496 4.12466 4.26677 Alpha virt. eigenvalues -- 4.31000 4.40785 4.42152 4.53825 4.83383 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.906518 0.499637 -0.017301 -0.039245 -0.001850 0.492498 2 C 0.499637 4.906518 0.492498 -0.001850 -0.039245 -0.017301 3 C -0.017301 0.492498 5.126123 0.425687 -0.060605 -0.067868 4 C -0.039245 -0.001850 0.425687 4.925643 0.507831 -0.060605 5 C -0.001850 -0.039245 -0.060605 0.507831 4.925643 0.425687 6 C 0.492498 -0.017301 -0.067868 -0.060605 0.425687 5.126123 7 H -0.044212 0.004132 0.000454 0.004590 -0.033390 0.360750 8 C 0.007223 -0.000754 0.015834 -0.019765 0.317567 -0.073876 9 N -0.000216 0.000024 -0.000944 -0.053116 -0.022316 0.010200 10 N 0.000024 -0.000216 0.010200 -0.022316 -0.053116 -0.000944 11 C -0.000754 0.007223 -0.073876 0.317567 -0.019765 0.015834 12 O 0.000005 0.000312 0.002050 -0.067626 0.002999 -0.000075 13 H -0.000001 0.000008 -0.001015 0.009878 0.000278 0.000011 14 O 0.000312 0.000005 -0.000075 0.002999 -0.067626 0.002050 15 H 0.000008 -0.000001 0.000011 0.000278 0.009878 -0.001015 16 H 0.004132 -0.044212 0.360750 -0.033390 0.004590 0.000454 17 H -0.040076 0.360525 -0.036474 0.002565 0.000961 0.003984 18 H 0.360525 -0.040076 0.003984 0.000961 0.002565 -0.036474 7 8 9 10 11 12 1 C -0.044212 0.007223 -0.000216 0.000024 -0.000754 0.000005 2 C 0.004132 -0.000754 0.000024 -0.000216 0.007223 0.000312 3 C 0.000454 0.015834 -0.000944 0.010200 -0.073876 0.002050 4 C 0.004590 -0.019765 -0.053116 -0.022316 0.317567 -0.067626 5 C -0.033390 0.317567 -0.022316 -0.053116 -0.019765 0.002999 6 C 0.360750 -0.073876 0.010200 -0.000944 0.015834 -0.000075 7 H 0.549016 -0.009815 0.000141 -0.000008 -0.000149 0.000000 8 C -0.009815 4.726633 0.372556 -0.028152 -0.071561 -0.000198 9 N 0.000141 0.372556 6.995834 0.180668 -0.028152 0.004143 10 N -0.000008 -0.028152 0.180668 6.995834 0.372556 -0.092867 11 C -0.000149 -0.071561 -0.028152 0.372556 4.726633 0.311234 12 O 0.000000 -0.000198 0.004143 -0.092867 0.311234 8.222229 13 H -0.000000 -0.000061 0.000020 0.013829 -0.028929 0.233836 14 O 0.007264 0.311234 -0.092867 0.004143 -0.000198 0.000000 15 H -0.000274 -0.028929 0.013829 0.000020 -0.000061 -0.000000 16 H 0.000016 -0.000149 -0.000008 0.000141 -0.009815 0.007264 17 H -0.000158 0.000012 -0.000000 0.000001 -0.000165 -0.000003 18 H -0.004626 -0.000165 0.000001 -0.000000 0.000012 0.000000 13 14 15 16 17 18 1 C -0.000001 0.000312 0.000008 0.004132 -0.040076 0.360525 2 C 0.000008 0.000005 -0.000001 -0.044212 0.360525 -0.040076 3 C -0.001015 -0.000075 0.000011 0.360750 -0.036474 0.003984 4 C 0.009878 0.002999 0.000278 -0.033390 0.002565 0.000961 5 C 0.000278 -0.067626 0.009878 0.004590 0.000961 0.002565 6 C 0.000011 0.002050 -0.001015 0.000454 0.003984 -0.036474 7 H -0.000000 0.007264 -0.000274 0.000016 -0.000158 -0.004626 8 C -0.000061 0.311234 -0.028929 -0.000149 0.000012 -0.000165 9 N 0.000020 -0.092867 0.013829 -0.000008 -0.000000 0.000001 10 N 0.013829 0.004143 0.000020 0.000141 0.000001 -0.000000 11 C -0.028929 -0.000198 -0.000061 -0.009815 -0.000165 0.000012 12 O 0.233836 0.000000 -0.000000 0.007264 -0.000003 0.000000 13 H 0.355806 -0.000000 -0.000001 -0.000274 -0.000000 0.000000 14 O -0.000000 8.222229 0.233836 0.000000 0.000000 -0.000003 15 H -0.000001 0.233836 0.355806 -0.000000 0.000000 -0.000000 16 H -0.000274 0.000000 -0.000000 0.549016 -0.004626 -0.000158 17 H -0.000000 0.000000 0.000000 -0.004626 0.573712 -0.004856 18 H 0.000000 -0.000003 -0.000000 -0.000158 -0.004856 0.573712 Mulliken charges: 1 1 C -0.127228 2 C -0.127228 3 C -0.179435 4 C 0.099914 5 C 0.099914 6 C -0.179435 7 H 0.166268 8 C 0.482368 9 N -0.379797 10 N -0.379797 11 C 0.482368 12 O -0.623302 13 H 0.416614 14 O -0.623302 15 H 0.416614 16 H 0.166268 17 H 0.144597 18 H 0.144597 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.017369 2 C 0.017369 3 C -0.013167 4 C 0.099914 5 C 0.099914 6 C -0.013167 8 C 0.482368 9 N -0.379797 10 N -0.379797 11 C 0.482368 12 O -0.206688 14 O -0.206688 APT charges: 1 1 C 0.016263 2 C 0.016263 3 C -0.062569 4 C -0.009619 5 C -0.009619 6 C -0.062569 7 H 0.059440 8 C 0.658590 9 N -0.301951 10 N -0.301951 11 C 0.658590 12 O -0.701016 13 H 0.314915 14 O -0.701016 15 H 0.314915 16 H 0.059440 17 H 0.025947 18 H 0.025947 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.042210 2 C 0.042210 3 C -0.003128 4 C -0.009619 5 C -0.009619 6 C -0.003128 8 C 0.658590 9 N -0.301951 10 N -0.301951 11 C 0.658590 12 O -0.386101 14 O -0.386101 Electronic spatial extent (au): = 1785.8388 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= -0.0000 Z= 2.5021 Tot= 2.5021 Quadrupole moment (field-independent basis, Debye-Ang): XX= -69.0566 YY= -60.0194 ZZ= -63.1592 XY= 0.0000 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.9782 YY= 4.0590 ZZ= 0.9192 XY= 0.0000 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= -0.0000 ZZZ= 25.4761 XYY= -0.0000 XXY= 0.0000 XXZ= -9.1340 XZZ= 0.0000 YZZ= -0.0000 YYZ= -24.8436 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -64.6150 YYYY= -896.5115 ZZZZ= -1199.0854 XXXY= -0.0000 XXXZ= 0.0000 YYYX= -0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -177.8289 XXZZ= -231.0104 YYZZ= -259.1445 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= -0.0000 N-N= 6.598324806373D+02 E-N=-2.644426636577D+03 KE= 5.632448871011D+02 Symmetry A1 KE= 2.748711834808D+02 Symmetry A2 KE= 9.880246815256D+00 Symmetry B1 KE= 1.140454993843D+01 Symmetry B2 KE= 2.670889068665D+02 Exact polarizability: 34.946 0.000 120.866 -0.000 0.000 137.229 Approx polarizability: 55.071 0.000 216.314 0.000 -0.000 245.130 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 --- -5.2504 -4.6846 -0.0008 -0.0005 0.0006 1.9741 Low frequencies --- 134.0511 136.3937 192.8504 Diagonal vibrational polarizability: 26.4370348 21.9503229 3.3968147 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 B1 A2 B1 Frequencies -- 134.0510 136.3935 192.8504 Red. masses -- 11.3070 4.1910 4.6716 Frc consts -- 0.1197 0.0459 0.1024 IR Inten -- 0.2263 0.0000 2.2403 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 0.00 0.00 -0.17 -0.00 0.00 -0.18 -0.00 0.00 2 6 0.15 0.00 -0.00 0.17 0.00 0.00 -0.18 -0.00 -0.00 3 6 -0.01 -0.00 0.00 0.27 0.00 0.00 0.13 -0.00 -0.00 4 6 -0.09 -0.00 -0.00 0.08 -0.00 0.00 0.28 0.00 0.00 5 6 -0.09 -0.00 0.00 -0.08 0.00 0.00 0.28 0.00 0.00 6 6 -0.01 -0.00 -0.00 -0.27 -0.00 0.00 0.13 -0.00 0.00 7 1 -0.01 -0.00 -0.00 -0.46 -0.00 0.00 0.12 -0.00 0.00 8 6 -0.02 -0.00 0.00 0.02 0.00 -0.00 0.08 0.00 -0.00 9 7 0.43 0.00 0.00 0.06 0.00 -0.00 -0.05 -0.00 -0.00 10 7 0.43 0.00 -0.00 -0.06 -0.00 -0.00 -0.05 -0.00 0.00 11 6 -0.02 -0.00 -0.00 -0.02 0.00 0.00 0.08 0.00 0.00 12 8 -0.40 -0.00 -0.00 -0.15 0.00 -0.00 -0.15 0.00 0.00 13 1 -0.22 -0.00 -0.00 -0.22 0.00 -0.00 -0.39 -0.00 0.00 14 8 -0.40 -0.00 0.00 0.15 -0.00 -0.00 -0.15 0.00 -0.00 15 1 -0.22 -0.00 0.00 0.22 -0.00 -0.00 -0.39 -0.00 -0.00 16 1 -0.01 -0.00 0.00 0.46 0.00 0.00 0.12 -0.00 -0.00 17 1 0.28 0.00 -0.00 0.32 -0.00 0.00 -0.42 -0.00 -0.00 18 1 0.28 0.00 0.00 -0.32 0.00 0.00 -0.42 -0.00 0.00 4 5 6 B2 A1 B1 Frequencies -- 252.7306 334.0053 419.7895 Red. masses -- 5.3883 5.4013 2.7627 Frc consts -- 0.2028 0.3550 0.2868 IR Inten -- 7.6512 0.3037 18.4047 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.21 0.06 -0.00 -0.00 -0.14 -0.10 0.00 0.00 2 6 0.00 -0.21 -0.06 0.00 0.00 -0.14 -0.10 0.00 -0.00 3 6 -0.00 -0.04 -0.14 0.00 -0.01 -0.12 0.21 0.00 -0.00 4 6 -0.00 0.13 -0.02 -0.00 0.03 -0.07 -0.11 0.00 -0.00 5 6 -0.00 0.13 0.02 0.00 -0.03 -0.07 -0.11 0.00 0.00 6 6 -0.00 -0.04 0.14 -0.00 0.01 -0.12 0.21 0.00 0.00 7 1 -0.00 -0.03 0.32 -0.00 0.01 -0.14 0.52 0.00 0.00 8 6 0.00 0.07 -0.04 -0.00 -0.02 -0.04 -0.10 -0.00 0.00 9 7 0.00 -0.02 -0.00 0.00 0.03 -0.07 0.03 0.00 0.00 10 7 0.00 -0.02 0.00 -0.00 -0.03 -0.07 0.03 0.00 -0.00 11 6 0.00 0.07 0.04 0.00 0.02 -0.04 -0.10 -0.00 -0.00 12 8 0.00 0.07 0.27 -0.00 0.01 0.33 0.00 -0.00 0.00 13 1 0.00 -0.13 0.32 -0.00 -0.35 0.42 0.36 -0.00 0.00 14 8 0.00 0.07 -0.27 0.00 -0.01 0.33 0.00 -0.00 -0.00 15 1 0.00 -0.13 -0.32 0.00 0.35 0.42 0.36 -0.00 -0.00 16 1 -0.00 -0.03 -0.32 0.00 -0.01 -0.14 0.52 0.00 -0.00 17 1 0.00 -0.30 -0.11 0.00 0.02 -0.13 -0.14 -0.00 -0.00 18 1 0.00 -0.30 0.11 -0.00 -0.02 -0.13 -0.14 -0.00 0.00 7 8 9 A2 A2 B2 Frequencies -- 421.7593 457.0758 491.4825 Red. masses -- 4.7104 5.0017 7.4448 Frc consts -- 0.4937 0.6157 1.0595 IR Inten -- 0.0000 0.0000 0.8402 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.00 -0.00 0.20 -0.00 0.00 -0.00 -0.11 -0.18 2 6 0.10 0.00 -0.00 -0.20 0.00 0.00 -0.00 -0.11 0.18 3 6 -0.02 0.00 -0.00 0.06 0.00 0.00 0.00 -0.19 0.23 4 6 -0.13 -0.00 0.00 0.20 0.00 -0.00 -0.00 -0.13 0.18 5 6 0.13 -0.00 0.00 -0.20 -0.00 0.00 -0.00 -0.13 -0.18 6 6 0.02 -0.00 -0.00 -0.06 -0.00 0.00 0.00 -0.19 -0.23 7 1 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.19 -0.21 8 6 0.24 0.00 0.00 -0.06 -0.00 -0.00 -0.00 0.09 -0.15 9 7 0.24 -0.00 0.00 0.27 0.00 -0.00 0.00 0.12 -0.16 10 7 -0.24 0.00 0.00 -0.27 -0.00 -0.00 -0.00 0.12 0.16 11 6 -0.24 -0.00 0.00 0.06 0.00 -0.00 -0.00 0.09 0.15 12 8 0.11 -0.00 -0.00 0.05 0.00 0.00 -0.00 0.13 0.06 13 1 0.54 0.00 -0.00 -0.31 -0.00 0.00 0.00 0.20 0.04 14 8 -0.11 0.00 -0.00 -0.05 -0.00 0.00 -0.00 0.13 -0.06 15 1 -0.54 -0.00 -0.00 0.31 0.00 0.00 0.00 0.20 -0.04 16 1 0.01 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.19 0.21 17 1 0.24 0.00 -0.00 -0.48 -0.00 0.00 -0.00 0.10 0.30 18 1 -0.24 -0.00 -0.00 0.48 0.00 0.00 -0.00 0.10 -0.30 10 11 12 A1 A1 A2 Frequencies -- 496.5131 548.0609 548.8200 Red. masses -- 11.0810 6.1690 1.2764 Frc consts -- 1.6095 1.0917 0.2265 IR Inten -- 2.7888 0.1218 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.20 0.00 -0.02 0.24 0.06 0.00 -0.00 2 6 0.00 -0.00 0.20 -0.00 0.02 0.24 -0.06 -0.00 -0.00 3 6 -0.00 0.05 0.13 0.00 0.18 0.09 0.04 -0.00 -0.00 4 6 -0.00 0.05 0.06 0.00 -0.01 -0.08 0.04 0.00 0.00 5 6 0.00 -0.05 0.06 -0.00 0.01 -0.08 -0.04 -0.00 0.00 6 6 0.00 -0.05 0.13 -0.00 -0.18 0.09 -0.04 0.00 -0.00 7 1 0.00 -0.05 0.15 -0.00 -0.18 0.13 -0.04 0.00 -0.00 8 6 0.00 -0.28 -0.13 -0.00 0.13 -0.15 -0.01 -0.00 0.00 9 7 -0.00 -0.01 -0.30 -0.00 0.07 -0.15 -0.02 -0.00 0.00 10 7 0.00 0.01 -0.30 0.00 -0.07 -0.15 0.02 0.00 0.00 11 6 -0.00 0.28 -0.13 0.00 -0.13 -0.15 0.01 0.00 0.00 12 8 0.00 0.37 0.04 -0.00 -0.20 0.03 -0.06 0.00 -0.00 13 1 -0.00 0.21 0.08 0.00 -0.43 0.09 0.69 0.00 -0.00 14 8 -0.00 -0.37 0.04 0.00 0.20 0.03 0.06 -0.00 -0.00 15 1 0.00 -0.21 0.08 -0.00 0.43 0.09 -0.69 -0.00 -0.00 16 1 -0.00 0.05 0.15 0.00 0.18 0.13 0.04 -0.00 -0.00 17 1 0.00 -0.06 0.17 -0.00 -0.14 0.15 -0.13 0.00 -0.00 18 1 -0.00 0.06 0.17 0.00 0.14 0.15 0.13 -0.00 -0.00 13 14 15 B1 B2 A2 Frequencies -- 552.7344 580.7675 665.9544 Red. masses -- 1.2211 4.6269 5.3254 Frc consts -- 0.2198 0.9195 1.3915 IR Inten -- 169.4980 53.6406 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.00 -0.00 0.00 0.09 0.02 0.20 -0.00 -0.00 2 6 0.02 -0.00 -0.00 0.00 0.09 -0.02 -0.20 0.00 -0.00 3 6 -0.03 0.00 -0.00 -0.00 -0.07 0.03 0.19 -0.00 -0.00 4 6 0.07 0.00 0.00 0.00 -0.18 -0.07 -0.07 0.00 0.00 5 6 0.07 0.00 -0.00 0.00 -0.18 0.07 0.07 -0.00 0.00 6 6 -0.03 0.00 0.00 -0.00 -0.07 -0.03 -0.19 0.00 -0.00 7 1 -0.15 0.00 0.00 -0.00 -0.07 -0.24 -0.28 0.00 -0.00 8 6 -0.02 -0.00 -0.00 -0.00 0.01 0.19 0.29 -0.00 0.00 9 7 -0.02 -0.00 -0.00 -0.00 0.16 0.14 -0.15 -0.00 0.00 10 7 -0.02 -0.00 0.00 -0.00 0.16 -0.14 0.15 0.00 0.00 11 6 -0.02 -0.00 0.00 -0.00 0.01 -0.19 -0.29 0.00 0.00 12 8 -0.05 0.00 -0.00 -0.00 -0.00 0.14 0.06 0.00 0.00 13 1 0.68 0.00 -0.00 0.00 -0.45 0.26 -0.27 0.00 0.00 14 8 -0.05 -0.00 0.00 -0.00 -0.00 -0.14 -0.06 -0.00 0.00 15 1 0.68 0.00 0.00 0.00 -0.45 -0.26 0.27 -0.00 0.00 16 1 -0.15 0.00 -0.00 -0.00 -0.07 0.24 0.28 -0.00 -0.00 17 1 -0.04 -0.00 -0.00 -0.00 0.12 -0.00 -0.40 0.00 0.00 18 1 -0.04 -0.00 0.00 -0.00 0.12 0.00 0.40 -0.00 0.00 16 17 18 B1 A1 B2 Frequencies -- 672.1463 725.8805 785.9480 Red. masses -- 3.5935 5.8473 10.8446 Frc consts -- 0.9565 1.8152 3.9469 IR Inten -- 93.0271 4.6308 32.7809 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.00 -0.00 -0.00 -0.04 0.04 0.00 -0.05 -0.15 2 6 -0.04 -0.00 0.00 0.00 0.04 0.04 -0.00 -0.05 0.15 3 6 -0.02 0.00 0.00 -0.00 0.35 -0.12 0.00 -0.03 0.11 4 6 -0.12 -0.00 -0.00 0.00 0.09 -0.14 -0.00 0.02 -0.00 5 6 -0.12 -0.00 -0.00 -0.00 -0.09 -0.14 0.00 0.02 0.00 6 6 -0.02 0.00 -0.00 0.00 -0.35 -0.12 0.00 -0.03 -0.11 7 1 0.43 0.00 0.00 0.00 -0.36 -0.21 -0.00 -0.04 -0.10 8 6 0.29 -0.00 0.00 -0.00 -0.02 0.07 0.00 0.05 0.10 9 7 -0.09 0.00 0.00 0.00 -0.05 0.15 0.00 -0.34 0.35 10 7 -0.09 0.00 -0.00 -0.00 0.05 0.15 -0.00 -0.34 -0.35 11 6 0.29 -0.00 -0.00 -0.00 0.02 0.07 0.00 0.05 -0.10 12 8 -0.08 -0.00 0.00 0.00 0.10 0.00 -0.00 0.29 -0.03 13 1 0.23 -0.00 0.00 -0.00 0.21 -0.03 0.00 0.21 -0.01 14 8 -0.08 -0.00 -0.00 0.00 -0.10 0.00 -0.00 0.29 0.03 15 1 0.23 -0.00 -0.00 0.00 -0.21 -0.03 0.00 0.21 0.01 16 1 0.43 0.00 -0.00 -0.00 0.36 -0.21 0.00 -0.04 0.10 17 1 0.38 0.00 0.00 -0.00 -0.23 -0.12 -0.00 0.12 0.25 18 1 0.38 0.00 -0.00 -0.00 0.23 -0.12 -0.00 0.12 -0.25 19 20 21 A2 B1 B2 Frequencies -- 787.3579 794.3356 820.2925 Red. masses -- 4.8088 1.4906 5.7597 Frc consts -- 1.7564 0.5541 2.2834 IR Inten -- 0.0000 27.4034 0.6089 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 -0.00 -0.00 -0.06 0.00 0.00 0.00 0.16 0.27 2 6 0.13 -0.00 0.00 -0.06 0.00 -0.00 0.00 0.16 -0.27 3 6 -0.07 -0.00 0.00 -0.06 -0.00 -0.00 0.00 -0.14 -0.10 4 6 0.32 -0.00 0.00 0.09 -0.00 -0.00 -0.00 -0.16 -0.02 5 6 -0.32 0.00 0.00 0.09 -0.00 0.00 -0.00 -0.16 0.02 6 6 0.07 0.00 -0.00 -0.06 -0.00 0.00 0.00 -0.14 0.10 7 1 0.57 0.00 -0.00 0.36 -0.00 -0.00 -0.00 -0.14 -0.21 8 6 0.20 0.00 0.00 -0.08 0.00 -0.00 0.00 0.02 -0.09 9 7 -0.08 -0.00 0.00 0.02 -0.00 -0.00 -0.00 -0.10 -0.08 10 7 0.08 -0.00 -0.00 0.02 -0.00 0.00 -0.00 -0.10 0.08 11 6 -0.20 0.00 -0.00 -0.08 0.00 0.00 0.00 0.02 0.09 12 8 0.02 0.00 0.00 0.01 0.00 -0.00 -0.00 0.16 0.01 13 1 0.03 0.00 0.00 -0.00 0.00 -0.00 0.00 0.31 -0.03 14 8 -0.02 0.00 0.00 0.01 0.00 0.00 -0.00 0.16 -0.01 15 1 -0.03 0.00 0.00 -0.00 0.00 0.00 0.00 0.31 0.03 16 1 -0.57 -0.00 -0.00 0.36 -0.00 0.00 -0.00 -0.14 0.21 17 1 -0.01 0.00 0.00 0.59 -0.00 -0.00 -0.00 -0.00 -0.37 18 1 0.01 0.00 -0.00 0.59 -0.00 0.00 -0.00 -0.00 0.37 22 23 24 A2 B1 A2 Frequencies -- 896.8687 974.0528 1007.1644 Red. masses -- 1.4423 1.3453 1.2925 Frc consts -- 0.6835 0.7520 0.7725 IR Inten -- 0.0000 0.9221 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.00 0.00 0.07 0.00 -0.00 0.10 -0.00 -0.00 2 6 0.06 -0.00 0.00 0.07 0.00 0.00 -0.10 0.00 -0.00 3 6 0.10 0.00 0.00 -0.10 -0.00 0.00 0.06 0.00 -0.00 4 6 -0.07 0.00 -0.00 0.02 0.00 0.00 -0.00 0.00 0.00 5 6 0.07 -0.00 -0.00 0.02 0.00 -0.00 0.00 -0.00 0.00 6 6 -0.10 -0.00 0.00 -0.10 -0.00 0.00 -0.06 -0.00 -0.00 7 1 0.57 -0.00 0.00 0.55 -0.00 0.00 0.39 -0.00 -0.00 8 6 -0.03 -0.00 -0.00 -0.01 -0.00 -0.00 -0.01 -0.00 0.00 9 7 0.01 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 10 7 -0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 11 6 0.03 0.00 -0.00 -0.01 -0.00 0.00 0.01 0.00 0.00 12 8 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 13 1 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 14 8 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 16 1 -0.57 0.00 0.00 0.55 -0.00 -0.00 -0.39 0.00 -0.00 17 1 -0.39 -0.00 -0.00 -0.42 0.00 0.00 0.58 0.00 0.00 18 1 0.39 0.00 -0.00 -0.42 0.00 -0.00 -0.58 -0.00 0.00 25 26 27 A1 A1 B2 Frequencies -- 1049.2608 1075.7509 1102.6376 Red. masses -- 3.1044 2.7500 4.2457 Frc consts -- 2.0137 1.8750 3.0413 IR Inten -- 22.2442 37.8578 30.5177 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.18 0.15 -0.00 0.05 0.03 0.00 -0.10 -0.06 2 6 -0.00 -0.18 0.15 0.00 -0.05 0.03 0.00 -0.10 0.06 3 6 0.00 -0.12 -0.06 -0.00 0.02 -0.07 -0.00 0.25 -0.00 4 6 -0.00 -0.01 -0.09 -0.00 0.08 0.12 0.00 -0.19 -0.09 5 6 0.00 0.01 -0.09 0.00 -0.08 0.12 0.00 -0.19 0.09 6 6 -0.00 0.12 -0.06 0.00 -0.02 -0.07 -0.00 0.25 0.00 7 1 0.00 0.13 -0.46 -0.00 -0.02 -0.52 0.00 0.25 -0.23 8 6 -0.00 0.00 -0.03 -0.00 -0.02 0.08 0.00 -0.07 0.02 9 7 0.00 -0.08 0.05 -0.00 0.17 -0.08 0.00 -0.01 -0.09 10 7 -0.00 0.08 0.05 0.00 -0.17 -0.08 0.00 -0.01 0.09 11 6 0.00 -0.00 -0.03 0.00 0.02 0.08 -0.00 -0.07 -0.02 12 8 0.00 0.02 0.00 -0.00 -0.05 -0.00 -0.00 0.10 0.01 13 1 -0.00 -0.13 0.05 0.00 0.34 -0.11 -0.00 -0.01 0.04 14 8 -0.00 -0.02 0.00 0.00 0.05 -0.00 -0.00 0.10 -0.01 15 1 0.00 0.13 0.05 -0.00 -0.34 -0.11 -0.00 -0.01 -0.04 16 1 -0.00 -0.13 -0.46 0.00 0.02 -0.52 0.00 0.25 0.23 17 1 0.00 -0.40 0.05 -0.00 -0.17 -0.04 -0.00 -0.47 -0.15 18 1 -0.00 0.40 0.05 0.00 0.17 -0.04 -0.00 -0.47 0.15 28 29 30 A1 B2 A1 Frequencies -- 1190.9904 1192.7196 1221.5229 Red. masses -- 1.1894 1.6344 3.6258 Frc consts -- 0.9940 1.3699 3.1876 IR Inten -- 6.8407 15.9663 7.2139 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.05 0.03 -0.00 0.02 -0.06 0.00 -0.01 0.07 2 6 0.00 0.05 0.03 -0.00 0.02 0.06 -0.00 0.01 0.07 3 6 -0.00 0.00 -0.03 0.00 -0.02 -0.07 0.00 -0.07 -0.02 4 6 -0.00 0.02 0.03 0.00 -0.04 -0.07 -0.00 -0.07 -0.17 5 6 0.00 -0.02 0.03 0.00 -0.04 0.07 0.00 0.07 -0.17 6 6 0.00 -0.00 -0.03 0.00 -0.02 0.07 -0.00 0.07 -0.02 7 1 -0.00 -0.01 -0.39 -0.00 -0.02 0.47 0.00 0.08 0.18 8 6 -0.00 -0.00 -0.04 -0.00 -0.04 0.02 -0.00 0.15 0.02 9 7 0.00 -0.01 0.03 0.00 -0.01 -0.07 -0.00 0.18 0.03 10 7 -0.00 0.01 0.03 0.00 -0.01 0.07 0.00 -0.18 0.03 11 6 0.00 0.00 -0.04 -0.00 -0.04 -0.02 -0.00 -0.15 0.02 12 8 -0.00 0.01 -0.02 0.00 0.05 -0.00 0.00 0.10 0.03 13 1 -0.00 -0.21 0.05 -0.00 -0.09 0.03 0.00 0.42 -0.06 14 8 0.00 -0.01 -0.02 0.00 0.05 0.00 0.00 -0.10 0.03 15 1 0.00 0.21 0.05 -0.00 -0.09 -0.03 -0.00 -0.42 -0.06 16 1 0.00 0.01 -0.39 -0.00 -0.02 -0.47 -0.00 -0.08 0.18 17 1 -0.00 0.47 0.27 0.00 0.40 0.28 -0.00 0.32 0.25 18 1 0.00 -0.47 0.27 0.00 0.40 -0.28 0.00 -0.32 0.25 31 32 33 A1 B2 B2 Frequencies -- 1247.8867 1269.3638 1302.4515 Red. masses -- 2.2180 1.4247 1.6909 Frc consts -- 2.0350 1.3525 1.6900 IR Inten -- 3.5543 357.8284 1.6985 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.02 0.01 -0.00 -0.01 -0.03 0.00 0.03 0.01 2 6 0.00 -0.02 0.01 0.00 -0.01 0.03 -0.00 0.03 -0.01 3 6 -0.00 -0.01 0.03 -0.00 0.01 -0.03 -0.00 0.04 0.02 4 6 0.00 0.03 -0.09 0.00 -0.04 -0.07 -0.00 -0.09 0.12 5 6 -0.00 -0.03 -0.09 -0.00 -0.04 0.07 0.00 -0.09 -0.12 6 6 0.00 0.01 0.03 -0.00 0.01 0.03 -0.00 0.04 -0.02 7 1 -0.00 0.01 -0.07 0.00 0.01 -0.04 0.00 0.05 0.64 8 6 0.00 -0.06 0.07 -0.00 0.01 -0.02 -0.00 0.01 -0.03 9 7 -0.00 -0.12 -0.07 -0.00 0.02 0.04 0.00 0.02 0.07 10 7 0.00 0.12 -0.07 -0.00 0.02 -0.04 0.00 0.02 -0.07 11 6 0.00 0.06 0.07 0.00 0.01 0.02 -0.00 0.01 0.03 12 8 -0.00 -0.09 0.05 -0.00 -0.05 0.05 -0.00 -0.01 0.01 13 1 0.00 0.53 -0.13 0.00 0.66 -0.15 0.00 0.08 -0.02 14 8 0.00 0.09 0.05 -0.00 -0.05 -0.05 -0.00 -0.01 -0.01 15 1 -0.00 -0.53 -0.13 0.00 0.66 0.15 0.00 0.08 0.02 16 1 0.00 -0.01 -0.07 0.00 0.01 0.04 0.00 0.05 -0.64 17 1 -0.00 0.32 0.20 0.00 0.10 0.09 -0.00 -0.18 -0.14 18 1 0.00 -0.32 0.20 0.00 0.10 -0.09 -0.00 -0.18 0.14 34 35 36 A1 A1 B2 Frequencies -- 1394.6794 1446.6427 1473.2957 Red. masses -- 6.6201 3.4725 5.4149 Frc consts -- 7.5869 4.2816 6.9250 IR Inten -- 4.0080 35.6442 277.7277 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.23 -0.15 -0.00 -0.01 -0.07 0.00 -0.06 0.01 2 6 -0.00 -0.23 -0.15 0.00 0.01 -0.07 0.00 -0.06 -0.01 3 6 0.00 0.02 0.26 0.00 0.05 0.13 -0.00 0.08 -0.08 4 6 0.00 0.28 -0.13 -0.00 -0.12 0.03 0.00 -0.14 -0.01 5 6 -0.00 -0.28 -0.13 0.00 0.12 0.03 0.00 -0.14 0.01 6 6 -0.00 -0.02 0.26 -0.00 -0.05 0.13 -0.00 0.08 0.08 7 1 -0.00 -0.03 -0.07 0.00 -0.06 -0.59 0.00 0.09 -0.15 8 6 0.00 0.01 0.04 -0.00 0.20 0.06 -0.00 0.36 -0.08 9 7 -0.00 0.09 0.02 0.00 -0.09 -0.09 0.00 -0.09 0.00 10 7 0.00 -0.09 0.02 -0.00 0.09 -0.09 0.00 -0.09 -0.00 11 6 -0.00 -0.01 0.04 0.00 -0.20 0.06 -0.00 0.36 0.08 12 8 0.00 0.03 -0.05 0.00 0.08 0.02 -0.00 -0.10 -0.04 13 1 0.00 -0.41 0.08 -0.00 0.06 0.01 0.00 -0.37 0.05 14 8 -0.00 -0.03 -0.05 0.00 -0.08 0.02 0.00 -0.10 0.04 15 1 -0.00 0.41 0.08 0.00 -0.06 0.01 0.00 -0.37 -0.05 16 1 0.00 0.03 -0.07 -0.00 0.06 -0.59 0.00 0.09 0.15 17 1 0.00 0.24 0.11 -0.00 -0.11 -0.16 -0.00 0.31 0.19 18 1 -0.00 -0.24 0.11 0.00 0.11 -0.16 -0.00 0.31 -0.19 37 38 39 B2 A1 A1 Frequencies -- 1482.2285 1500.3688 1556.5712 Red. masses -- 2.6178 3.3033 3.6634 Frc consts -- 3.3886 4.3812 5.2296 IR Inten -- 92.7051 14.9212 1.7682 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.10 0.10 -0.00 0.03 0.03 -0.00 0.18 -0.00 2 6 -0.00 -0.10 -0.10 0.00 -0.03 0.03 0.00 -0.18 -0.00 3 6 0.00 0.08 -0.07 -0.00 0.02 -0.07 -0.00 0.05 -0.14 4 6 0.00 -0.02 0.13 0.00 -0.10 -0.06 -0.00 0.07 0.14 5 6 0.00 -0.02 -0.13 -0.00 0.10 -0.06 0.00 -0.07 0.14 6 6 0.00 0.08 0.07 0.00 -0.02 -0.07 0.00 -0.05 -0.14 7 1 -0.00 0.09 -0.22 -0.00 -0.02 0.14 -0.00 -0.06 0.48 8 6 -0.00 -0.11 -0.06 0.00 -0.06 0.25 -0.00 0.16 -0.02 9 7 0.00 0.05 0.07 -0.00 0.01 -0.10 0.00 -0.09 -0.05 10 7 0.00 0.05 -0.07 0.00 -0.01 -0.10 -0.00 0.09 -0.05 11 6 -0.00 -0.11 0.06 -0.00 0.06 0.25 0.00 -0.16 -0.02 12 8 0.00 0.03 -0.00 -0.00 0.01 -0.06 -0.00 0.04 0.01 13 1 0.00 -0.04 0.02 0.00 -0.58 0.12 -0.00 0.08 -0.01 14 8 0.00 0.03 0.00 0.00 -0.01 -0.06 0.00 -0.04 0.01 15 1 0.00 -0.04 -0.02 -0.00 0.58 0.12 0.00 -0.08 -0.01 16 1 -0.00 0.09 0.22 0.00 0.02 0.14 0.00 0.06 0.48 17 1 0.00 0.55 0.26 -0.00 0.12 0.12 -0.00 0.27 0.27 18 1 0.00 0.55 -0.26 0.00 -0.12 0.12 0.00 -0.27 0.27 40 41 42 B2 A1 B2 Frequencies -- 1625.1750 1641.3863 1682.4704 Red. masses -- 5.4521 7.6319 6.3657 Frc consts -- 8.4843 12.1144 10.6168 IR Inten -- 115.9038 5.9503 4.6530 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.10 0.18 -0.00 -0.28 0.10 0.00 -0.07 0.17 2 6 -0.00 -0.10 -0.18 0.00 0.28 0.10 0.00 -0.07 -0.17 3 6 -0.00 0.06 0.18 -0.00 -0.16 -0.06 0.00 0.02 0.28 4 6 0.00 0.02 0.06 -0.00 0.34 -0.04 -0.00 0.01 -0.28 5 6 0.00 0.02 -0.06 0.00 -0.34 -0.04 -0.00 0.01 0.28 6 6 -0.00 0.06 -0.18 0.00 0.16 -0.06 0.00 0.02 -0.28 7 1 0.00 0.08 0.19 -0.00 0.18 0.11 -0.00 0.03 0.38 8 6 -0.00 0.06 0.29 -0.00 0.17 0.13 0.00 -0.02 -0.21 9 7 0.00 -0.07 -0.14 0.00 -0.10 -0.09 -0.00 0.04 0.07 10 7 0.00 -0.07 0.14 -0.00 0.10 -0.09 -0.00 0.04 -0.07 11 6 -0.00 0.06 -0.29 0.00 -0.17 0.13 0.00 -0.02 0.21 12 8 0.00 -0.02 0.04 -0.00 0.04 -0.02 -0.00 0.01 -0.03 13 1 -0.00 0.35 -0.08 -0.00 -0.18 0.04 0.00 -0.25 0.05 14 8 0.00 -0.02 -0.04 0.00 -0.04 -0.02 -0.00 0.01 0.03 15 1 -0.00 0.35 0.08 0.00 0.18 0.04 0.00 -0.25 -0.05 16 1 0.00 0.08 -0.19 0.00 -0.18 0.11 -0.00 0.03 -0.38 17 1 0.00 0.35 0.05 -0.00 -0.28 -0.21 -0.00 0.23 -0.01 18 1 0.00 0.35 -0.05 0.00 0.28 -0.21 -0.00 0.23 0.01 43 44 45 B2 A1 B2 Frequencies -- 3193.1655 3207.5177 3230.2792 Red. masses -- 1.0871 1.0919 1.0930 Frc consts -- 6.5307 6.6186 6.7197 IR Inten -- 5.2457 16.0333 3.7195 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.03 0.05 -0.00 -0.03 -0.05 0.00 -0.00 -0.01 2 6 -0.00 0.03 -0.05 0.00 0.03 -0.05 0.00 -0.00 0.01 3 6 -0.00 -0.01 0.00 -0.00 -0.02 0.00 0.00 -0.06 -0.00 4 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 5 6 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 6 6 -0.00 -0.01 -0.00 0.00 0.02 0.00 -0.00 -0.06 0.00 7 1 0.00 0.15 0.00 -0.00 -0.23 -0.00 0.00 0.69 -0.01 8 6 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 9 7 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 10 7 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 11 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 12 8 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 13 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 14 8 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 15 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 16 1 0.00 0.15 -0.00 -0.00 0.23 -0.00 -0.00 0.69 0.01 17 1 0.00 -0.34 0.60 -0.00 -0.33 0.58 -0.00 0.07 -0.13 18 1 0.00 -0.34 -0.60 0.00 0.33 0.58 -0.00 0.07 0.13 46 47 48 A1 B2 A1 Frequencies -- 3232.2921 3680.4726 3682.4097 Red. masses -- 1.0945 1.0639 1.0639 Frc consts -- 6.7375 8.4908 8.5002 IR Inten -- 4.5861 46.5763 101.4103 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.01 -0.02 -0.00 0.00 -0.00 -0.00 -0.00 0.00 2 6 0.00 0.01 -0.02 -0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.00 0.06 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 4 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 5 6 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 6 6 0.00 -0.06 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 7 1 0.00 0.67 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.00 8 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 9 7 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 10 7 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 11 6 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 12 8 -0.00 -0.00 0.00 0.00 -0.01 -0.04 -0.00 -0.01 -0.04 13 1 0.00 -0.00 0.00 0.00 0.19 0.68 -0.00 0.19 0.68 14 8 0.00 0.00 0.00 0.00 -0.01 0.04 0.00 0.01 -0.04 15 1 -0.00 0.00 0.00 0.00 0.19 -0.68 0.00 -0.19 0.68 16 1 0.00 -0.67 -0.01 -0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.00 -0.11 0.20 0.00 0.00 -0.00 -0.00 -0.00 0.00 18 1 0.00 0.11 0.20 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 7 and mass 14.00307 Atom 10 has atomic number 7 and mass 14.00307 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 8 and mass 15.99491 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 8 and mass 15.99491 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Molecular mass: 162.04293 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1393.870278 1638.139975 3032.010253 X 0.000000 0.000000 1.000000 Y 0.000000 1.000000 -0.000000 Z 1.000000 -0.000000 -0.000000 This molecule is an asymmetric top. Rotational symmetry number 2. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06214 0.05287 0.02857 Rotational constants (GHZ): 1.29477 1.10170 0.59523 Zero-point vibrational energy 349181.4 (Joules/Mol) 83.45636 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 192.87 196.24 277.47 363.62 480.56 (Kelvin) 603.98 606.82 657.63 707.13 714.37 788.54 789.63 795.26 835.59 958.16 967.07 1044.38 1130.80 1132.83 1142.87 1180.22 1290.39 1401.44 1449.08 1509.65 1547.77 1586.45 1713.57 1716.06 1757.50 1795.43 1826.33 1873.94 2006.63 2081.40 2119.74 2132.60 2158.70 2239.56 2338.26 2361.59 2420.70 4594.25 4614.90 4647.65 4650.55 5295.38 5298.17 Zero-point correction= 0.132996 (Hartree/Particle) Thermal correction to Energy= 0.141650 Thermal correction to Enthalpy= 0.142594 Thermal correction to Gibbs Free Energy= 0.099989 Sum of electronic and zero-point Energies= -568.261925 Sum of electronic and thermal Energies= -568.253271 Sum of electronic and thermal Enthalpies= -568.252327 Sum of electronic and thermal Free Energies= -568.294932 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 88.887 35.324 89.670 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.157 Rotational 0.889 2.981 28.939 Vibrational 87.109 29.363 19.575 Vibration 1 0.613 1.919 2.887 Vibration 2 0.614 1.917 2.854 Vibration 3 0.635 1.850 2.200 Vibration 4 0.664 1.758 1.711 Vibration 5 0.716 1.608 1.241 Vibration 6 0.782 1.427 0.893 Vibration 7 0.784 1.423 0.886 Vibration 8 0.815 1.345 0.775 Vibration 9 0.847 1.269 0.680 Vibration 10 0.852 1.258 0.667 Vibration 11 0.903 1.144 0.548 Vibration 12 0.904 1.142 0.547 Vibration 13 0.908 1.134 0.539 Vibration 14 0.937 1.073 0.484 Q Log10(Q) Ln(Q) Total Bot 0.101920D-45 -45.991742 -105.899900 Total V=0 0.152124D+16 15.182198 34.958304 Vib (Bot) 0.266926D-59 -59.573609 -137.173303 Vib (Bot) 1 0.151924D+01 0.181625 0.418207 Vib (Bot) 2 0.149223D+01 0.173836 0.400273 Vib (Bot) 3 0.103672D+01 0.015660 0.036059 Vib (Bot) 4 0.771247D+00 -0.112806 -0.259746 Vib (Bot) 5 0.558027D+00 -0.253345 -0.583348 Vib (Bot) 6 0.418346D+00 -0.378464 -0.871446 Vib (Bot) 7 0.415765D+00 -0.381152 -0.877635 Vib (Bot) 8 0.373020D+00 -0.428268 -0.986123 Vib (Bot) 9 0.336922D+00 -0.472471 -1.087905 Vib (Bot) 10 0.332037D+00 -0.478813 -1.102509 Vib (Bot) 11 0.286874D+00 -0.542309 -1.248713 Vib (Bot) 12 0.286269D+00 -0.543226 -1.250825 Vib (Bot) 13 0.283174D+00 -0.547946 -1.261693 Vib (Bot) 14 0.262178D+00 -0.581403 -1.338730 Vib (V=0) 0.398411D+02 1.600332 3.684900 Vib (V=0) 1 0.209940D+01 0.322095 0.741651 Vib (V=0) 2 0.207377D+01 0.316761 0.729369 Vib (V=0) 3 0.165099D+01 0.217745 0.501376 Vib (V=0) 4 0.141914D+01 0.152026 0.350053 Vib (V=0) 5 0.124926D+01 0.096654 0.222553 Vib (V=0) 6 0.115193D+01 0.061426 0.141439 Vib (V=0) 7 0.115028D+01 0.060803 0.140003 Vib (V=0) 8 0.112381D+01 0.050694 0.116728 Vib (V=0) 9 0.110292D+01 0.042545 0.097964 Vib (V=0) 10 0.110021D+01 0.041474 0.095498 Vib (V=0) 11 0.107645D+01 0.031995 0.073670 Vib (V=0) 12 0.107615D+01 0.031873 0.073391 Vib (V=0) 13 0.107462D+01 0.031255 0.071967 Vib (V=0) 14 0.106457D+01 0.027174 0.062570 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.810772D+08 7.908899 18.210913 Rotational 0.470942D+06 5.672968 13.062491 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000104255 0.000000000 -0.000265946 2 6 0.000104255 -0.000000000 0.000265946 3 6 -0.000240680 0.000000000 0.000058692 4 6 0.000327374 -0.000000000 -0.000126077 5 6 0.000327374 -0.000000000 0.000126077 6 6 -0.000240680 0.000000000 -0.000058692 7 1 0.000023014 -0.000000000 0.000015687 8 6 -0.000405209 0.000000000 -0.000085788 9 7 0.000157678 -0.000000000 0.000069454 10 7 0.000157678 -0.000000000 -0.000069454 11 6 -0.000405209 0.000000000 0.000085788 12 8 0.000005407 -0.000000000 -0.000000115 13 1 0.000017348 -0.000000000 0.000025861 14 8 0.000005407 -0.000000000 0.000000115 15 1 0.000017348 0.000000000 -0.000025861 16 1 0.000023014 0.000000000 -0.000015687 17 1 0.000010814 -0.000000000 -0.000006913 18 1 0.000010814 -0.000000000 0.000006913 ------------------------------------------------------------------- Cartesian Forces: Max 0.000405209 RMS 0.000131827 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000210982 RMS 0.000060230 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 --- 0.01139 0.01438 0.01625 0.01656 0.01794 Eigenvalues --- 0.01813 0.02125 0.02199 0.02375 0.02428 Eigenvalues --- 0.02527 0.02769 0.02770 0.03845 0.04145 Eigenvalues --- 0.11128 0.11553 0.12540 0.12592 0.15886 Eigenvalues --- 0.16080 0.18109 0.18203 0.19426 0.20450 Eigenvalues --- 0.20560 0.24452 0.25111 0.25314 0.28627 Eigenvalues --- 0.30335 0.34982 0.36087 0.36244 0.36781 Eigenvalues --- 0.36958 0.39083 0.40434 0.40780 0.44048 Eigenvalues --- 0.44841 0.45899 0.48298 0.49852 0.49913 Eigenvalues --- 0.51209 0.58994 0.59899 Angle between quadratic step and forces= 23.02 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00019612 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 1.08D-12 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66685 0.00021 0.00000 0.00076 0.00076 2.66762 R2 2.61358 -0.00012 0.00000 -0.00051 -0.00051 2.61307 R3 2.05303 -0.00001 0.00000 -0.00004 -0.00004 2.05300 R4 2.61358 -0.00012 0.00000 -0.00051 -0.00051 2.61307 R5 2.05303 -0.00001 0.00000 -0.00004 -0.00004 2.05300 R6 2.66458 0.00013 0.00000 0.00062 0.00062 2.66520 R7 2.04940 -0.00002 0.00000 -0.00005 -0.00005 2.04935 R8 2.67437 -0.00004 0.00000 -0.00027 -0.00027 2.67410 R9 2.71205 -0.00020 0.00000 -0.00080 -0.00080 2.71125 R10 2.66458 0.00013 0.00000 0.00062 0.00062 2.66520 R11 2.71205 -0.00020 0.00000 -0.00080 -0.00080 2.71125 R12 2.04940 -0.00002 0.00000 -0.00005 -0.00005 2.04935 R13 2.46647 0.00019 0.00000 0.00056 0.00056 2.46703 R14 2.55967 0.00003 0.00000 -0.00001 -0.00001 2.55967 R15 2.58211 0.00005 0.00000 -0.00018 -0.00018 2.58193 R16 2.46647 0.00019 0.00000 0.00056 0.00056 2.46703 R17 2.55967 0.00003 0.00000 -0.00001 -0.00001 2.55967 R18 1.84361 0.00002 0.00000 0.00003 0.00003 1.84364 R19 1.84361 0.00002 0.00000 0.00003 0.00003 1.84364 A1 2.10587 0.00001 0.00000 0.00002 0.00002 2.10590 A2 2.08632 -0.00000 0.00000 -0.00017 -0.00017 2.08615 A3 2.09099 -0.00000 0.00000 0.00015 0.00015 2.09114 A4 2.10587 0.00001 0.00000 0.00002 0.00002 2.10590 A5 2.08632 -0.00000 0.00000 -0.00017 -0.00017 2.08615 A6 2.09099 -0.00000 0.00000 0.00015 0.00015 2.09114 A7 2.08437 -0.00001 0.00000 -0.00002 -0.00002 2.08435 A8 2.11613 0.00003 0.00000 0.00033 0.00033 2.11647 A9 2.08268 -0.00002 0.00000 -0.00031 -0.00031 2.08237 A10 2.09294 0.00000 0.00000 -0.00000 -0.00000 2.09294 A11 2.17123 -0.00008 0.00000 -0.00029 -0.00029 2.17094 A12 2.01901 0.00008 0.00000 0.00029 0.00029 2.01930 A13 2.09294 0.00000 0.00000 -0.00000 -0.00000 2.09294 A14 2.01901 0.00008 0.00000 0.00029 0.00029 2.01930 A15 2.17123 -0.00008 0.00000 -0.00029 -0.00029 2.17094 A16 2.08437 -0.00001 0.00000 -0.00002 -0.00002 2.08435 A17 2.11613 0.00003 0.00000 0.00033 0.00033 2.11647 A18 2.08268 -0.00002 0.00000 -0.00031 -0.00031 2.08237 A19 2.17529 -0.00006 0.00000 -0.00031 -0.00031 2.17499 A20 2.05259 0.00004 0.00000 0.00041 0.00041 2.05300 A21 2.05530 0.00002 0.00000 -0.00010 -0.00010 2.05520 A22 2.08888 -0.00002 0.00000 0.00002 0.00002 2.08889 A23 2.08888 -0.00002 0.00000 0.00002 0.00002 2.08889 A24 2.17529 -0.00006 0.00000 -0.00031 -0.00031 2.17499 A25 2.05259 0.00004 0.00000 0.00041 0.00041 2.05300 A26 2.05530 0.00002 0.00000 -0.00010 -0.00010 2.05520 A27 1.84185 0.00004 0.00000 0.00017 0.00017 1.84202 A28 1.84185 0.00004 0.00000 0.00017 0.00017 1.84202 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 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D22 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D24 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 D29 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D31 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D32 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D33 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D34 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D35 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D36 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D37 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D38 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D39 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D40 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D41 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000211 0.000450 YES RMS Force 0.000060 0.000300 YES Maximum Displacement 0.000632 0.001800 YES RMS Displacement 0.000196 0.001200 YES Predicted change in Energy=-6.026530D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4112 -DE/DX = 0.0002 ! ! R2 R(1,6) 1.383 -DE/DX = -0.0001 ! ! R3 R(1,18) 1.0864 -DE/DX = 0.0 ! ! R4 R(2,3) 1.383 -DE/DX = -0.0001 ! ! R5 R(2,17) 1.0864 -DE/DX = 0.0 ! ! R6 R(3,4) 1.41 -DE/DX = 0.0001 ! ! R7 R(3,16) 1.0845 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4152 -DE/DX = 0.0 ! ! R9 R(4,11) 1.4352 -DE/DX = -0.0002 ! ! R10 R(5,6) 1.41 -DE/DX = 0.0001 ! ! R11 R(5,8) 1.4352 -DE/DX = -0.0002 ! ! R12 R(6,7) 1.0845 -DE/DX = 0.0 ! ! R13 R(8,9) 1.3052 -DE/DX = 0.0002 ! ! R14 R(8,14) 1.3545 -DE/DX = 0.0 ! ! R15 R(9,10) 1.3664 -DE/DX = 0.0 ! ! R16 R(10,11) 1.3052 -DE/DX = 0.0002 ! ! R17 R(11,12) 1.3545 -DE/DX = 0.0 ! ! R18 R(12,13) 0.9756 -DE/DX = 0.0 ! ! R19 R(14,15) 0.9756 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.6577 -DE/DX = 0.0 ! ! A2 A(2,1,18) 119.5374 -DE/DX = 0.0 ! ! A3 A(6,1,18) 119.8049 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.6577 -DE/DX = 0.0 ! ! A5 A(1,2,17) 119.5374 -DE/DX = 0.0 ! ! A6 A(3,2,17) 119.8049 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.4258 -DE/DX = 0.0 ! ! A8 A(2,3,16) 121.2454 -DE/DX = 0.0 ! ! A9 A(4,3,16) 119.3288 -DE/DX = 0.0 ! ! A10 A(3,4,5) 119.9165 -DE/DX = 0.0 ! ! A11 A(3,4,11) 124.4025 -DE/DX = -0.0001 ! ! A12 A(5,4,11) 115.681 -DE/DX = 0.0001 ! ! A13 A(4,5,6) 119.9165 -DE/DX = 0.0 ! ! A14 A(4,5,8) 115.681 -DE/DX = 0.0001 ! ! A15 A(6,5,8) 124.4025 -DE/DX = -0.0001 ! ! A16 A(1,6,5) 119.4258 -DE/DX = 0.0 ! ! A17 A(1,6,7) 121.2454 -DE/DX = 0.0 ! ! A18 A(5,6,7) 119.3288 -DE/DX = 0.0 ! ! A19 A(5,8,9) 124.6352 -DE/DX = -0.0001 ! ! A20 A(5,8,14) 117.6045 -DE/DX = 0.0 ! ! A21 A(9,8,14) 117.7603 -DE/DX = 0.0 ! ! A22 A(8,9,10) 119.6838 -DE/DX = 0.0 ! ! A23 A(9,10,11) 119.6838 -DE/DX = 0.0 ! ! A24 A(4,11,10) 124.6352 -DE/DX = -0.0001 ! ! A25 A(4,11,12) 117.6045 -DE/DX = 0.0 ! ! A26 A(10,11,12) 117.7603 -DE/DX = 0.0 ! ! A27 A(11,12,13) 105.53 -DE/DX = 0.0 ! ! A28 A(8,14,15) 105.53 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,17) 180.0 -DE/DX = 0.0 ! ! D3 D(18,1,2,3) 180.0 -DE/DX = 0.0 ! ! D4 D(18,1,2,17) 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(18,1,6,5) 180.0 -DE/DX = 0.0 ! ! D8 D(18,1,6,7) 0.0 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D10 D(1,2,3,16) 180.0 -DE/DX = 0.0 ! ! D11 D(17,2,3,4) 180.0 -DE/DX = 0.0 ! ! D12 D(17,2,3,16) 0.0 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 180.0 -DE/DX = 0.0 ! ! D15 D(16,3,4,5) 180.0 -DE/DX = 0.0 ! ! D16 D(16,3,4,11) 0.0 -DE/DX = 0.0 ! ! D17 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D18 D(3,4,5,8) 180.0 -DE/DX = 0.0 ! ! D19 D(11,4,5,6) 180.0 -DE/DX = 0.0 ! ! D20 D(11,4,5,8) 0.0 -DE/DX = 0.0 ! ! D21 D(3,4,11,10) 180.0 -DE/DX = 0.0 ! ! D22 D(3,4,11,12) 0.0 -DE/DX = 0.0 ! ! D23 D(5,4,11,10) 0.0 -DE/DX = 0.0 ! ! D24 D(5,4,11,12) 180.0 -DE/DX = 0.0 ! ! D25 D(4,5,6,1) 0.0 -DE/DX = 0.0 ! ! D26 D(4,5,6,7) 180.0 -DE/DX = 0.0 ! ! D27 D(8,5,6,1) 180.0 -DE/DX = 0.0 ! ! D28 D(8,5,6,7) 0.0 -DE/DX = 0.0 ! ! D29 D(4,5,8,9) 0.0 -DE/DX = 0.0 ! ! D30 D(4,5,8,14) 180.0 -DE/DX = 0.0 ! ! D31 D(6,5,8,9) 180.0 -DE/DX = 0.0 ! ! D32 D(6,5,8,14) 0.0 -DE/DX = 0.0 ! ! D33 D(5,8,9,10) 0.0 -DE/DX = 0.0 ! ! D34 D(14,8,9,10) 180.0 -DE/DX = 0.0 ! ! D35 D(5,8,14,15) 180.0 -DE/DX = 0.0 ! ! D36 D(9,8,14,15) 0.0 -DE/DX = 0.0 ! ! D37 D(8,9,10,11) 0.0 -DE/DX = 0.0 ! ! D38 D(9,10,11,4) 0.0 -DE/DX = 0.0 ! ! D39 D(9,10,11,12) 180.0 -DE/DX = 0.0 ! ! D40 D(4,11,12,13) 180.0 -DE/DX = 0.0 ! ! D41 D(10,11,12,13) 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 0.984405D+00 0.250211D+01 0.834613D+01 x -0.984405D+00 -0.250211D+01 -0.834613D+01 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.000000D+00 0.000000D+00 0.000000D+00 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 0.976803D+02 0.144747D+02 0.161053D+02 aniso 0.951626D+02 0.141016D+02 0.156902D+02 xx 0.137229D+03 0.203352D+02 0.226260D+02 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.349460D+02 0.517846D+01 0.576181D+01 zx 0.000000D+00 0.000000D+00 0.000000D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.120866D+03 0.179105D+02 0.199281D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.06758617 0.00000000 0.20891483 6 2.59926726 -0.00000000 0.20891483 6 3.93195323 -0.00000001 -2.03935998 6 2.60302702 -0.00000000 -4.34889367 6 -0.07134593 0.00000000 -4.34889367 6 -1.40027213 0.00000001 -2.03935998 1 -3.44956525 0.00000001 -2.06038098 6 -1.24664078 0.00000001 -6.79304914 7 -0.02521472 0.00000000 -8.93584679 7 2.55689582 -0.00000000 -8.93584679 6 3.77832188 -0.00000001 -6.79304914 8 6.33655301 -0.00000002 -6.87896579 1 6.77026403 -0.00000002 -8.67082954 8 -3.80487192 0.00000001 -6.87896579 1 -4.23858293 0.00000001 -8.67082954 1 5.98124634 -0.00000001 -2.06038098 1 3.61139317 -0.00000001 1.99512340 1 -1.07971207 0.00000001 1.99512340 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.984405D+00 0.250211D+01 0.834613D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.984405D+00 0.250211D+01 0.834613D+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 0.976803D+02 0.144747D+02 0.161053D+02 aniso 0.951626D+02 0.141016D+02 0.156902D+02 xx 0.120866D+03 0.179105D+02 0.199281D+02 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.349460D+02 0.517846D+01 0.576181D+01 zx 0.000000D+00 0.000000D+00 0.000000D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.137229D+03 0.203352D+02 0.226260D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-1\Freq\RB3LYP\6-31G(d)\C8H6N2O2\BESSELMAN\29-Mar-20 21\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq\\C8H6O2N2 1,4-phthalazinediol\\0,1\C,-0.1105529665,0.0000000015,- 0.0357650613\C,-0.1105529737,-0.0000000008,1.3754730008\C,1.0791828138 ,-0.0000000034,2.0807000475\C,2.3013354154,-0.0000000037,1.3774625927\ C,2.3013354227,-0.0000000013,-0.0377546285\C,1.0791828283,0.0000000014 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OUR LITTLE SYSTEMS HAVE THEIR DAY, THEY HAVE THEIR DAY AND CEASE TO BE. THEY ARE BUT BROKEN LIGHTS OF THEE, AND THOU, OH LORD, ART MORE THAN THEY. ------------------- LET KNOWLEDGE GROW FROM MORE TO MORE, BUT MORE OF REVERENCE IN US DWELL. THAT MIND AND SOUL, ACCORDING WELL, MAY MAKE ONE MUSIC AS BEFORE..... ------------------- LORD TENNYSON Job cpu time: 0 days 0 hours 11 minutes 55.7 seconds. Elapsed time: 0 days 0 hours 1 minutes 0.3 seconds. File lengths (MBytes): RWF= 53 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 16 at Mon Mar 29 13:33:40 2021.