Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/384803/Gau-13904.inp" -scrdir="/scratch/webmo-1704971/384803/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 13905. 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 3-May-2026 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88GB ------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ ------------------------------- 1/18=20,19=15,26=3,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=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=4,6=6,7=112,11=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; ------------------------------------------- C6H7O2N2(+1) meta-nitration arenium aniline ------------------------------------------- Symbolic Z-matrix: Charge = 1 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 N 5 B7 6 A6 1 D5 0 H 8 B8 5 A7 6 D6 0 H 8 B9 5 A8 6 D7 0 H 4 B10 3 A9 2 D8 0 H 3 B11 4 A10 5 D9 0 H 2 B12 3 A11 4 D10 0 N 1 B13 2 A12 3 D11 0 O 14 B14 1 A13 2 D12 0 O 14 B15 1 A14 2 D13 0 H 1 B16 2 A15 3 D14 0 Variables: B1 1.50944 B2 1.34302 B3 1.34269 B4 1.34058 B5 1.59519 B6 1.09186 B7 1.37132 B8 1.02009 B9 1.01877 B10 1.10374 B11 1.10416 B12 1.10409 B13 1.51541 B14 1.22319 B15 1.21929 B16 1.11577 A1 124.54994 A2 124.11935 A3 122.39593 A4 107.73335 A5 120.99248 A6 116.80884 A7 115.66647 A8 114.7305 A9 118.85827 A10 117.98536 A11 118.9402 A12 111.38146 A13 118.44592 A14 110.85184 A15 109.08892 D1 -0.44193 D2 -1.64343 D3 -13.02588 D4 -141.44322 D5 165.73372 D6 -80.20903 D7 150.0207 D8 178.87502 D9 178.71383 D10 179.74513 D11 109.6862 D12 60.30971 D13 -121.84581 D14 -129.72057 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5094 estimate D2E/DX2 ! ! R2 R(1,6) 1.5952 estimate D2E/DX2 ! ! R3 R(1,14) 1.5154 estimate D2E/DX2 ! ! R4 R(1,17) 1.1158 estimate D2E/DX2 ! ! R5 R(2,3) 1.343 estimate D2E/DX2 ! ! R6 R(2,13) 1.1041 estimate D2E/DX2 ! ! R7 R(3,4) 1.3427 estimate D2E/DX2 ! ! R8 R(3,12) 1.1042 estimate D2E/DX2 ! ! R9 R(4,5) 1.3406 estimate D2E/DX2 ! ! R10 R(4,11) 1.1037 estimate D2E/DX2 ! ! R11 R(5,6) 1.5328 estimate D2E/DX2 ! ! R12 R(5,8) 1.3713 estimate D2E/DX2 ! ! R13 R(6,7) 1.0919 estimate D2E/DX2 ! ! R14 R(8,9) 1.0201 estimate D2E/DX2 ! ! R15 R(8,10) 1.0188 estimate D2E/DX2 ! ! R16 R(14,15) 1.2232 estimate D2E/DX2 ! ! R17 R(14,16) 1.2193 estimate D2E/DX2 ! ! A1 A(2,1,6) 107.7334 estimate D2E/DX2 ! ! A2 A(2,1,14) 111.3815 estimate D2E/DX2 ! ! A3 A(2,1,17) 109.0889 estimate D2E/DX2 ! ! A4 A(6,1,14) 111.6088 estimate D2E/DX2 ! ! A5 A(6,1,17) 107.7432 estimate D2E/DX2 ! ! A6 A(14,1,17) 109.1852 estimate D2E/DX2 ! ! A7 A(1,2,3) 124.5499 estimate D2E/DX2 ! ! A8 A(1,2,13) 116.5096 estimate D2E/DX2 ! ! A9 A(3,2,13) 118.9402 estimate D2E/DX2 ! ! A10 A(2,3,4) 124.1193 estimate D2E/DX2 ! ! A11 A(2,3,12) 117.8944 estimate D2E/DX2 ! ! A12 A(4,3,12) 117.9854 estimate D2E/DX2 ! ! A13 A(3,4,5) 122.3959 estimate D2E/DX2 ! ! A14 A(3,4,11) 118.8583 estimate D2E/DX2 ! ! A15 A(5,4,11) 118.7438 estimate D2E/DX2 ! ! A16 A(4,5,6) 117.4043 estimate D2E/DX2 ! ! A17 A(4,5,8) 123.0985 estimate D2E/DX2 ! ! A18 A(6,5,8) 116.8088 estimate D2E/DX2 ! ! A19 A(1,6,5) 116.2263 estimate D2E/DX2 ! ! A20 A(1,6,7) 120.9925 estimate D2E/DX2 ! ! A21 A(5,6,7) 121.8422 estimate D2E/DX2 ! ! A22 A(5,8,9) 115.6665 estimate D2E/DX2 ! ! A23 A(5,8,10) 114.7305 estimate D2E/DX2 ! ! A24 A(9,8,10) 110.0298 estimate D2E/DX2 ! ! A25 A(1,14,15) 118.4459 estimate D2E/DX2 ! ! A26 A(1,14,16) 110.8518 estimate D2E/DX2 ! ! A27 A(15,14,16) 130.6583 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -13.0259 estimate D2E/DX2 ! ! D2 D(6,1,2,13) 166.7912 estimate D2E/DX2 ! ! D3 D(14,1,2,3) 109.6862 estimate D2E/DX2 ! ! D4 D(14,1,2,13) -70.4967 estimate D2E/DX2 ! ! D5 D(17,1,2,3) -129.7206 estimate D2E/DX2 ! ! D6 D(17,1,2,13) 50.0965 estimate D2E/DX2 ! ! D7 D(2,1,6,5) 27.6657 estimate D2E/DX2 ! ! D8 D(2,1,6,7) -141.4432 estimate D2E/DX2 ! ! D9 D(14,1,6,5) -94.9067 estimate D2E/DX2 ! ! D10 D(14,1,6,7) 95.9844 estimate D2E/DX2 ! ! D11 D(17,1,6,5) 145.2348 estimate D2E/DX2 ! ! D12 D(17,1,6,7) -23.8741 estimate D2E/DX2 ! ! D13 D(2,1,14,15) 60.3097 estimate D2E/DX2 ! ! D14 D(2,1,14,16) -121.8458 estimate D2E/DX2 ! ! D15 D(6,1,14,15) -179.232 estimate D2E/DX2 ! ! D16 D(6,1,14,16) -1.3875 estimate D2E/DX2 ! ! D17 D(17,1,14,15) -60.2269 estimate D2E/DX2 ! ! D18 D(17,1,14,16) 117.6175 estimate D2E/DX2 ! ! D19 D(1,2,3,4) -0.4419 estimate D2E/DX2 ! ! D20 D(1,2,3,12) 179.2011 estimate D2E/DX2 ! ! D21 D(13,2,3,4) 179.7451 estimate D2E/DX2 ! ! D22 D(13,2,3,12) -0.6118 estimate D2E/DX2 ! ! D23 D(2,3,4,5) -1.6434 estimate D2E/DX2 ! ! D24 D(2,3,4,11) 178.875 estimate D2E/DX2 ! ! D25 D(12,3,4,5) 178.7138 estimate D2E/DX2 ! ! D26 D(12,3,4,11) -0.7677 estimate D2E/DX2 ! ! D27 D(3,4,5,6) 18.4723 estimate D2E/DX2 ! ! D28 D(3,4,5,8) 179.2731 estimate D2E/DX2 ! ! D29 D(11,4,5,6) -162.0456 estimate D2E/DX2 ! ! D30 D(11,4,5,8) -1.2448 estimate D2E/DX2 ! ! D31 D(4,5,6,1) -32.2452 estimate D2E/DX2 ! ! D32 D(4,5,6,7) 136.7633 estimate D2E/DX2 ! ! D33 D(8,5,6,1) 165.7337 estimate D2E/DX2 ! ! D34 D(8,5,6,7) -25.2577 estimate D2E/DX2 ! ! D35 D(4,5,8,9) 118.8843 estimate D2E/DX2 ! ! D36 D(4,5,8,10) -10.886 estimate D2E/DX2 ! ! D37 D(6,5,8,9) -80.209 estimate D2E/DX2 ! ! D38 D(6,5,8,10) 150.0207 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= 92 maximum allowed number of steps= 102. 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 1.509444 3 6 0 1.106153 0.000000 2.271103 4 6 0 2.356846 -0.008574 1.782725 5 6 0 2.614146 -0.050518 0.467735 6 6 0 1.480296 0.342458 -0.485875 7 1 0 1.653339 0.981287 -1.354274 8 7 0 3.885113 -0.045263 -0.047171 9 1 0 4.142946 -0.865676 -0.595825 10 1 0 4.617691 0.167190 0.628171 11 1 0 3.204709 0.011184 2.489103 12 1 0 0.978234 0.013606 3.367745 13 1 0 -0.988003 0.003155 2.002254 14 7 0 -0.475359 -1.328634 -0.552482 15 8 0 -1.603251 -1.707585 -0.268850 16 8 0 0.373675 -1.828836 -1.270535 17 1 0 -0.673817 0.811024 -0.364895 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509444 0.000000 3 C 2.526160 1.343019 0.000000 4 C 2.955149 2.372652 1.342691 0.000000 5 C 2.656141 2.814510 2.351325 1.340583 0.000000 6 C 1.595189 2.507958 2.803245 2.457256 1.532780 7 H 2.351704 3.449252 3.795483 3.363854 2.303798 8 N 3.885663 4.185595 3.619263 2.384422 1.371319 9 H 4.274156 4.727109 4.265065 3.095526 2.032947 10 H 4.663220 4.704005 3.880473 2.544662 2.021714 11 H 4.057822 3.351122 2.109878 1.103735 2.106776 12 H 3.506969 2.100097 1.104161 2.100797 3.330222 13 H 2.232752 1.104093 2.111346 3.352066 3.915751 14 N 1.515411 2.498554 3.498439 3.900915 3.495634 15 O 2.357656 2.940849 4.087552 4.772627 4.590737 16 O 2.257993 3.348516 4.052698 4.070469 3.347194 17 H 1.115768 2.150567 3.282460 3.803806 3.499461 6 7 8 9 10 6 C 0.000000 7 H 1.091863 0.000000 8 N 2.475063 2.782650 0.000000 9 H 2.925984 3.191342 1.020086 0.000000 10 H 3.333926 3.657899 1.018771 1.670437 0.000000 11 H 3.454539 4.256689 2.626562 3.341550 2.341778 12 H 3.900076 4.867200 4.484982 5.147662 4.557904 13 H 3.521138 4.381747 5.286752 5.816487 5.773977 14 N 2.573241 3.241906 4.573412 4.641654 5.437884 15 O 3.709183 4.360453 5.738867 5.816744 6.558929 16 O 2.560238 3.088906 4.124069 3.948458 5.059731 17 H 2.207803 2.534466 4.649519 5.105474 5.422247 11 12 13 14 15 11 H 0.000000 12 H 2.393576 0.000000 13 H 4.220891 2.393901 0.000000 14 N 4.958755 4.391209 2.926284 0.000000 15 O 5.803185 4.780313 2.909136 1.223189 0.000000 16 O 5.053247 5.027298 3.990176 1.219287 2.219529 17 H 4.881395 4.159057 2.520865 2.157014 2.686348 16 17 16 O 0.000000 17 H 2.980988 0.000000 Stoichiometry C6H7N2O2(1+) Framework group C1[X(C6H7N2O2)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.829220 0.202477 0.763088 2 6 0 0.410271 1.554329 0.238302 3 6 0 -0.802448 1.832721 -0.267176 4 6 0 -1.796300 0.936649 -0.377325 5 6 0 -1.650740 -0.345633 -0.014382 6 6 0 -0.486116 -0.685881 0.922261 7 1 0 -0.607283 -1.364304 1.769152 8 7 0 -2.660031 -1.269347 -0.107108 9 1 0 -2.477172 -2.063483 -0.720693 10 1 0 -3.578981 -0.877871 -0.307532 11 1 0 -2.766222 1.264834 -0.789367 12 1 0 -0.995406 2.865020 -0.608202 13 1 0 1.166842 2.357111 0.284813 14 7 0 1.840372 -0.456727 -0.153150 15 8 0 2.904579 0.112594 -0.351967 16 8 0 1.432047 -1.536926 -0.544433 17 1 0 1.279500 0.327889 1.776231 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4205768 1.0683867 0.8274487 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 332 symmetry adapted cartesian basis functions of A symmetry. There are 312 symmetry adapted basis functions of A symmetry. 312 basis functions, 476 primitive gaussians, 332 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 513.3564521630 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 312 RedAO= T EigKep= 3.49D-06 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. EnCoef did 8 forward-backward iterations SCF Done: E(RB3LYP) = -492.471779538 A.U. after 18 cycles NFock= 18 Conv=0.39D-08 -V/T= 2.0040 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.35214 -19.34645 -14.74350 -14.50387 -10.45700 Alpha occ. eigenvalues -- -10.45158 -10.43863 -10.41303 -10.41072 -10.37933 Alpha occ. eigenvalues -- -1.41773 -1.25556 -1.12696 -1.06645 -1.00632 Alpha occ. eigenvalues -- -0.94189 -0.89443 -0.82216 -0.80033 -0.74421 Alpha occ. eigenvalues -- -0.74070 -0.72413 -0.71128 -0.69657 -0.68027 Alpha occ. eigenvalues -- -0.65609 -0.64149 -0.63707 -0.58774 -0.56846 Alpha occ. eigenvalues -- -0.55414 -0.50559 -0.49954 -0.49198 -0.47881 Alpha occ. eigenvalues -- -0.42229 Alpha virt. eigenvalues -- -0.35014 -0.25562 -0.23040 -0.15232 -0.13199 Alpha virt. eigenvalues -- -0.12917 -0.12369 -0.10486 -0.09434 -0.09193 Alpha virt. eigenvalues -- -0.08754 -0.06623 -0.06164 -0.05994 -0.04632 Alpha virt. eigenvalues -- -0.04340 -0.03372 -0.02629 -0.02395 -0.01267 Alpha virt. eigenvalues -- -0.01072 -0.00496 0.00502 0.00731 0.01036 Alpha virt. eigenvalues -- 0.02241 0.03096 0.03397 0.03886 0.04384 Alpha virt. eigenvalues -- 0.04650 0.05365 0.05845 0.06159 0.06849 Alpha virt. eigenvalues -- 0.07418 0.08325 0.08523 0.09496 0.09675 Alpha virt. eigenvalues -- 0.09845 0.11275 0.11823 0.12126 0.13401 Alpha virt. eigenvalues -- 0.14427 0.14808 0.15820 0.16498 0.16881 Alpha virt. eigenvalues -- 0.17093 0.18166 0.19372 0.19463 0.21567 Alpha virt. eigenvalues -- 0.21895 0.24136 0.24898 0.27091 0.27517 Alpha virt. eigenvalues -- 0.29963 0.31565 0.31856 0.33696 0.34044 Alpha virt. eigenvalues -- 0.35701 0.36018 0.36494 0.37409 0.38784 Alpha virt. eigenvalues -- 0.39428 0.39836 0.41322 0.42033 0.43334 Alpha virt. eigenvalues -- 0.44873 0.46291 0.47321 0.47984 0.48721 Alpha virt. eigenvalues -- 0.50323 0.50549 0.51547 0.52803 0.54031 Alpha virt. eigenvalues -- 0.55430 0.57069 0.58553 0.60399 0.61443 Alpha virt. eigenvalues -- 0.62718 0.63520 0.63935 0.64774 0.66015 Alpha virt. eigenvalues -- 0.68084 0.69621 0.71232 0.72897 0.73600 Alpha virt. eigenvalues -- 0.75785 0.77074 0.79238 0.81532 0.83156 Alpha virt. eigenvalues -- 0.86111 0.88024 0.89699 0.91565 0.93490 Alpha virt. eigenvalues -- 0.95105 0.96115 0.96738 0.98667 0.99430 Alpha virt. eigenvalues -- 1.00090 1.01794 1.03763 1.06745 1.07905 Alpha virt. eigenvalues -- 1.08319 1.10379 1.10645 1.13070 1.14530 Alpha virt. eigenvalues -- 1.16183 1.16428 1.19181 1.21221 1.23670 Alpha virt. eigenvalues -- 1.24394 1.27310 1.28086 1.29590 1.31235 Alpha virt. eigenvalues -- 1.33865 1.35947 1.38327 1.39946 1.42385 Alpha virt. eigenvalues -- 1.45169 1.46442 1.49028 1.50723 1.50969 Alpha virt. eigenvalues -- 1.52896 1.55701 1.57217 1.57503 1.59446 Alpha virt. eigenvalues -- 1.62466 1.67182 1.68842 1.72196 1.75045 Alpha virt. eigenvalues -- 1.75468 1.79500 1.83951 1.84501 1.91055 Alpha virt. eigenvalues -- 1.94926 1.96736 2.00044 2.03640 2.05705 Alpha virt. eigenvalues -- 2.10809 2.12087 2.16715 2.23911 2.27028 Alpha virt. eigenvalues -- 2.31815 2.35259 2.36691 2.37668 2.42234 Alpha virt. eigenvalues -- 2.43789 2.47247 2.49958 2.53636 2.54710 Alpha virt. eigenvalues -- 2.55345 2.59564 2.60241 2.62747 2.64171 Alpha virt. eigenvalues -- 2.65705 2.70706 2.71803 2.76083 2.81928 Alpha virt. eigenvalues -- 2.84280 2.88916 2.91079 2.94182 2.97168 Alpha virt. eigenvalues -- 2.99401 3.01661 3.04600 3.06276 3.10760 Alpha virt. eigenvalues -- 3.14136 3.17525 3.23805 3.25780 3.27090 Alpha virt. eigenvalues -- 3.29859 3.32432 3.33304 3.34907 3.37286 Alpha virt. eigenvalues -- 3.37633 3.40114 3.41884 3.43869 3.44942 Alpha virt. eigenvalues -- 3.49072 3.49897 3.52116 3.54362 3.55525 Alpha virt. eigenvalues -- 3.57338 3.60482 3.61808 3.64267 3.66679 Alpha virt. eigenvalues -- 3.69393 3.74304 3.76458 3.83299 3.96602 Alpha virt. eigenvalues -- 4.01840 4.11530 4.19146 4.20816 4.36639 Alpha virt. eigenvalues -- 4.40924 4.47514 4.64333 4.66435 4.70264 Alpha virt. eigenvalues -- 4.73681 4.75955 4.81238 4.83101 4.86566 Alpha virt. eigenvalues -- 4.86989 4.88071 4.92306 4.93405 4.96888 Alpha virt. eigenvalues -- 5.11749 5.11940 5.22436 5.26547 5.75816 Alpha virt. eigenvalues -- 6.13859 6.55036 6.59639 6.61661 6.67890 Alpha virt. eigenvalues -- 6.76286 6.79354 6.82921 6.99331 7.08435 Alpha virt. eigenvalues -- 7.10351 23.43617 23.57098 23.73678 23.81979 Alpha virt. eigenvalues -- 23.97452 23.99942 35.34054 35.50434 49.77045 Alpha virt. eigenvalues -- 49.82624 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 7.430297 -1.319378 1.046083 -1.384108 0.716836 -1.164958 2 C -1.319378 6.848772 -0.701764 1.173980 -1.119077 0.955553 3 C 1.046083 -0.701764 6.966970 -1.763668 1.099760 -1.076558 4 C -1.384108 1.173980 -1.763668 8.252338 -1.826088 1.205429 5 C 0.716836 -1.119077 1.099760 -1.826088 7.417878 -0.621282 6 C -1.164958 0.955553 -1.076558 1.205429 -0.621282 6.528543 7 H -0.012002 -0.009848 0.014803 -0.027773 0.006178 0.380471 8 N 0.028414 -0.000195 0.069055 0.096852 0.135600 -0.138612 9 H 0.000385 -0.003161 -0.004959 -0.005886 0.020097 -0.024351 10 H 0.001686 0.004399 0.009103 0.043374 -0.092318 0.003790 11 H 0.006127 0.019144 -0.036515 0.446968 -0.093320 -0.000342 12 H 0.012089 -0.041925 0.420268 -0.085890 0.045755 0.000728 13 H -0.018369 0.401185 -0.046845 0.018700 -0.000941 0.000649 14 N 0.070780 -0.069563 0.107281 -0.100233 0.128721 -0.004374 15 O -0.114259 0.080868 -0.039841 0.067968 -0.062957 0.062895 16 O -0.043479 -0.015858 0.023155 -0.009555 0.001592 0.013421 17 H 0.462958 -0.052606 0.013478 0.012543 -0.003794 -0.077050 7 8 9 10 11 12 1 C -0.012002 0.028414 0.000385 0.001686 0.006127 0.012089 2 C -0.009848 -0.000195 -0.003161 0.004399 0.019144 -0.041925 3 C 0.014803 0.069055 -0.004959 0.009103 -0.036515 0.420268 4 C -0.027773 0.096852 -0.005886 0.043374 0.446968 -0.085890 5 C 0.006178 0.135600 0.020097 -0.092318 -0.093320 0.045755 6 C 0.380471 -0.138612 -0.024351 0.003790 -0.000342 0.000728 7 H 0.440972 0.007612 -0.000067 0.000128 -0.000177 0.000039 8 N 0.007612 6.524436 0.372892 0.377827 -0.002096 -0.001580 9 H -0.000067 0.372892 0.392979 -0.028926 -0.000406 0.000027 10 H 0.000128 0.377827 -0.028926 0.419937 0.006116 0.000009 11 H -0.000177 -0.002096 -0.000406 0.006116 0.503730 -0.006459 12 H 0.000039 -0.001580 0.000027 0.000009 -0.006459 0.513409 13 H -0.000109 0.000222 -0.000002 -0.000006 -0.000254 -0.007127 14 N 0.001528 -0.005157 -0.000557 0.000263 0.000106 0.000086 15 O -0.000434 0.001171 -0.000001 -0.000006 0.000002 -0.000043 16 O -0.005579 -0.004086 0.000796 -0.000180 -0.000065 0.000034 17 H -0.003289 -0.000267 -0.000000 0.000008 0.000046 -0.000182 13 14 15 16 17 1 C -0.018369 0.070780 -0.114259 -0.043479 0.462958 2 C 0.401185 -0.069563 0.080868 -0.015858 -0.052606 3 C -0.046845 0.107281 -0.039841 0.023155 0.013478 4 C 0.018700 -0.100233 0.067968 -0.009555 0.012543 5 C -0.000941 0.128721 -0.062957 0.001592 -0.003794 6 C 0.000649 -0.004374 0.062895 0.013421 -0.077050 7 H -0.000109 0.001528 -0.000434 -0.005579 -0.003289 8 N 0.000222 -0.005157 0.001171 -0.004086 -0.000267 9 H -0.000002 -0.000557 -0.000001 0.000796 -0.000000 10 H -0.000006 0.000263 -0.000006 -0.000180 0.000008 11 H -0.000254 0.000106 0.000002 -0.000065 0.000046 12 H -0.007127 0.000086 -0.000043 0.000034 -0.000182 13 H 0.482732 -0.006755 0.002184 -0.000836 -0.003313 14 N -0.006755 6.012126 0.450953 0.322230 -0.011374 15 O 0.002184 0.450953 7.694252 -0.043266 -0.012535 16 O -0.000836 0.322230 -0.043266 7.859672 0.005257 17 H -0.003313 -0.011374 -0.012535 0.005257 0.471313 Mulliken charges: 1 1 C 0.280900 2 C -0.150526 3 C -0.099806 4 C -0.114950 5 C 0.247357 6 C -0.043952 7 H 0.207548 8 N -0.462089 9 H 0.281141 10 H 0.254796 11 H 0.157395 12 H 0.150760 13 H 0.178885 14 N 0.103937 15 O -0.086950 16 O -0.103253 17 H 0.198808 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.479707 2 C 0.028359 3 C 0.050954 4 C 0.042445 5 C 0.247357 6 C 0.163595 8 N 0.073848 14 N 0.103937 15 O -0.086950 16 O -0.103253 Electronic spatial extent (au): = 1362.7934 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.6023 Y= 2.3219 Z= 1.5044 Tot= 6.2482 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.1622 YY= -44.1555 ZZ= -50.2216 XY= 2.3265 XZ= 9.0200 YZ= -1.5320 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.3509 YY= 0.3576 ZZ= -5.7085 XY= 2.3265 XZ= 9.0200 YZ= -1.5320 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -57.1297 YYY= 9.7937 ZZZ= 5.5517 XYY= -10.0260 XXY= -2.5655 XXZ= -11.5301 XZZ= 4.6241 YZZ= -5.9629 YYZ= -6.2508 XYZ= -3.0684 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -890.5865 YYYY= -411.4767 ZZZZ= -130.7745 XXXY= 11.5957 XXXZ= 62.9022 YYYX= 16.2622 YYYZ= -0.7872 ZZZX= 4.1004 ZZZY= -2.9116 XXYY= -223.7687 XXZZ= -194.0656 YYZZ= -98.5606 XXYZ= 10.6818 YYXZ= 25.6338 ZZXY= 4.1265 N-N= 5.133564521630D+02 E-N=-2.163582280215D+03 KE= 4.905218804969D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.045632743 0.054378298 0.012256902 2 6 -0.035908339 -0.007506531 0.003645426 3 6 -0.062499313 0.006769427 0.052532420 4 6 0.047583908 -0.004654439 0.022344841 5 6 -0.031109700 0.034414545 -0.103692540 6 6 0.012503434 -0.035342103 0.061035177 7 1 0.003143855 -0.014085406 -0.001328323 8 7 0.014222972 -0.007005724 -0.000428113 9 1 -0.002893625 0.008385310 -0.004217946 10 1 -0.002065416 -0.003272319 -0.002861646 11 1 -0.006747016 -0.000478189 -0.007658730 12 1 -0.000436692 0.000420100 -0.012693000 13 1 0.010077210 -0.007314806 -0.007414163 14 7 -0.014161926 0.000331856 -0.002386914 15 8 0.028654928 0.005623008 -0.008063031 16 8 -0.010493868 -0.017331143 -0.003223619 17 1 0.004496844 -0.013331885 0.002153257 ------------------------------------------------------------------- Cartesian Forces: Max 0.103692540 RMS 0.026893108 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.076788663 RMS 0.016562326 Search for a local minimum. Step number 1 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00239 0.00303 0.00738 0.01520 Eigenvalues --- 0.01684 0.01981 0.02071 0.02720 0.02845 Eigenvalues --- 0.02862 0.04727 0.05548 0.05720 0.06590 Eigenvalues --- 0.14556 0.15800 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.18735 0.21835 0.22414 Eigenvalues --- 0.23542 0.24006 0.25000 0.25000 0.28540 Eigenvalues --- 0.30728 0.30813 0.31997 0.33226 0.33234 Eigenvalues --- 0.33272 0.34598 0.44324 0.44535 0.50724 Eigenvalues --- 0.53016 0.53877 0.56741 0.93984 0.95700 RFO step: Lambda=-6.00306040D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.793 Iteration 1 RMS(Cart)= 0.06833572 RMS(Int)= 0.00203183 Iteration 2 RMS(Cart)= 0.00245315 RMS(Int)= 0.00070203 Iteration 3 RMS(Cart)= 0.00000409 RMS(Int)= 0.00070203 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00070203 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85244 -0.00116 0.00000 -0.01041 -0.00979 2.84265 R2 3.01447 -0.03110 0.00000 -0.09456 -0.09402 2.92045 R3 2.86371 0.01370 0.00000 0.02952 0.02952 2.89323 R4 2.10850 -0.01311 0.00000 -0.02736 -0.02736 2.08114 R5 2.53794 0.00164 0.00000 0.00422 0.00439 2.54233 R6 2.08643 -0.01235 0.00000 -0.02496 -0.02496 2.06148 R7 2.53732 0.07235 0.00000 0.09887 0.09844 2.63576 R8 2.08656 -0.01255 0.00000 -0.02537 -0.02537 2.06119 R9 2.53333 0.05507 0.00000 0.07510 0.07449 2.60783 R10 2.08576 -0.01009 0.00000 -0.02038 -0.02038 2.06538 R11 2.89654 -0.07679 0.00000 -0.17725 -0.17764 2.71889 R12 2.59142 0.01140 0.00000 0.01593 0.01593 2.60735 R13 2.06332 -0.00669 0.00000 -0.01306 -0.01306 2.05026 R14 1.92768 -0.00521 0.00000 -0.00820 -0.00820 1.91948 R15 1.92520 -0.00406 0.00000 -0.00638 -0.00638 1.91882 R16 2.31149 -0.03003 0.00000 -0.02382 -0.02382 2.28767 R17 2.30412 0.00170 0.00000 0.00133 0.00133 2.30545 A1 1.88030 0.02709 0.00000 0.07335 0.07397 1.95427 A2 1.94397 -0.00883 0.00000 -0.03297 -0.03382 1.91015 A3 1.90396 -0.00474 0.00000 0.00858 0.00724 1.91120 A4 1.94794 -0.01452 0.00000 -0.03101 -0.03018 1.91776 A5 1.88047 0.00024 0.00000 0.01149 0.00911 1.88959 A6 1.90564 0.00129 0.00000 -0.02638 -0.02638 1.87926 A7 2.17381 -0.01425 0.00000 -0.05145 -0.05071 2.12309 A8 2.03348 0.00490 0.00000 0.01771 0.01733 2.05080 A9 2.07590 0.00935 0.00000 0.03376 0.03337 2.10927 A10 2.16629 -0.02048 0.00000 -0.04178 -0.04214 2.12415 A11 2.05764 0.00824 0.00000 0.01371 0.01388 2.07153 A12 2.05923 0.01224 0.00000 0.02810 0.02827 2.08751 A13 2.13621 -0.00090 0.00000 0.02248 0.02132 2.15753 A14 2.07447 0.00210 0.00000 -0.00532 -0.00474 2.06973 A15 2.07247 -0.00120 0.00000 -0.01716 -0.01658 2.05589 A16 2.04909 -0.00876 0.00000 -0.02016 -0.02217 2.02693 A17 2.14847 0.01285 0.00000 0.03521 0.03571 2.18419 A18 2.03870 -0.00232 0.00000 -0.00318 -0.00260 2.03610 A19 2.02853 0.02189 0.00000 0.04476 0.04512 2.07366 A20 2.11172 -0.00801 0.00000 -0.00714 -0.00756 2.10416 A21 2.12655 -0.01272 0.00000 -0.03049 -0.03133 2.09522 A22 2.01876 0.00267 0.00000 0.01402 0.01377 2.03254 A23 2.00243 0.00193 0.00000 0.01138 0.01113 2.01356 A24 1.92038 0.00020 0.00000 0.00725 0.00690 1.92728 A25 2.06727 -0.00979 0.00000 -0.02471 -0.02488 2.04239 A26 1.93473 0.02845 0.00000 0.07310 0.07293 2.00765 A27 2.28042 -0.01855 0.00000 -0.04713 -0.04731 2.23311 D1 -0.22734 0.01121 0.00000 0.04737 0.04685 -0.18049 D2 2.91106 0.01002 0.00000 0.05729 0.05746 2.96851 D3 1.91439 0.00571 0.00000 0.03711 0.03602 1.95041 D4 -1.23040 0.00453 0.00000 0.04703 0.04663 -1.18377 D5 -2.26405 -0.00140 0.00000 -0.01101 -0.01250 -2.27655 D6 0.87435 -0.00258 0.00000 -0.00109 -0.00189 0.87245 D7 0.48286 0.00037 0.00000 -0.03300 -0.03507 0.44779 D8 -2.46865 -0.00506 0.00000 -0.07074 -0.07261 -2.54126 D9 -1.65643 0.00230 0.00000 -0.02170 -0.02232 -1.67875 D10 1.67524 -0.00313 0.00000 -0.05944 -0.05987 1.61538 D11 2.53483 0.00923 0.00000 0.02188 0.02160 2.55642 D12 -0.41668 0.00379 0.00000 -0.01586 -0.01595 -0.43263 D13 1.05260 -0.01077 0.00000 -0.03899 -0.03922 1.01338 D14 -2.12661 -0.00842 0.00000 -0.00917 -0.00940 -2.13601 D15 -3.12819 0.00774 0.00000 0.01058 0.01102 -3.11717 D16 -0.02422 0.01009 0.00000 0.04040 0.04085 0.01663 D17 -1.05116 -0.00010 0.00000 -0.01136 -0.01157 -1.06273 D18 2.05281 0.00225 0.00000 0.01847 0.01825 2.07107 D19 -0.00771 -0.00166 0.00000 -0.01578 -0.01573 -0.02344 D20 3.12765 -0.00236 0.00000 -0.00717 -0.00658 3.12107 D21 3.13714 -0.00043 0.00000 -0.02588 -0.02666 3.11049 D22 -0.01068 -0.00114 0.00000 -0.01728 -0.01750 -0.02818 D23 -0.02868 -0.00236 0.00000 0.00096 0.00194 -0.02675 D24 3.12196 -0.00146 0.00000 0.00140 0.00203 3.12399 D25 3.11914 -0.00164 0.00000 -0.00761 -0.00725 3.11190 D26 -0.01340 -0.00075 0.00000 -0.00717 -0.00716 -0.02056 D27 0.32240 -0.00320 0.00000 -0.02447 -0.02430 0.29810 D28 3.12891 0.00226 0.00000 0.01538 0.01515 -3.13913 D29 -2.82823 -0.00408 0.00000 -0.02485 -0.02433 -2.85256 D30 -0.02173 0.00138 0.00000 0.01500 0.01512 -0.00661 D31 -0.56279 0.00770 0.00000 0.05353 0.05263 -0.51015 D32 2.38697 0.01379 0.00000 0.09447 0.09273 2.47970 D33 2.89260 -0.00048 0.00000 0.00843 0.00868 2.90128 D34 -0.44083 0.00560 0.00000 0.04936 0.04878 -0.39205 D35 2.07492 0.00495 0.00000 0.04528 0.04555 2.12048 D36 -0.19000 0.00004 0.00000 0.00897 0.00903 -0.18097 D37 -1.39991 0.00921 0.00000 0.08182 0.08177 -1.31814 D38 2.61836 0.00429 0.00000 0.04552 0.04524 2.66360 Item Value Threshold Converged? Maximum Force 0.076789 0.000450 NO RMS Force 0.016562 0.000300 NO Maximum Displacement 0.218283 0.001800 NO RMS Displacement 0.068976 0.001200 NO Predicted change in Energy=-3.298566D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.065468 0.034270 0.038222 2 6 0 -0.048175 0.002106 1.537842 3 6 0 1.040457 -0.000191 2.328301 4 6 0 2.330814 -0.000706 1.798779 5 6 0 2.601479 -0.029677 0.445890 6 6 0 1.511633 0.319587 -0.426076 7 1 0 1.698492 0.899773 -1.323621 8 7 0 3.863540 -0.033882 -0.111690 9 1 0 4.090709 -0.821637 -0.711335 10 1 0 4.625030 0.151109 0.534018 11 1 0 3.178936 0.014291 2.487986 12 1 0 0.901979 -0.004477 3.410201 13 1 0 -1.050877 -0.026645 1.966554 14 7 0 -0.412336 -1.301356 -0.537856 15 8 0 -1.544395 -1.640215 -0.274932 16 8 0 0.408137 -1.892029 -1.220719 17 1 0 -0.588173 0.824498 -0.363191 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504264 0.000000 3 C 2.489227 1.345344 0.000000 4 C 2.869247 2.393258 1.394782 0.000000 5 C 2.569365 2.866014 2.445635 1.380002 0.000000 6 C 1.545435 2.527996 2.812624 2.392409 1.438776 7 H 2.295753 3.470536 3.818309 3.310600 2.193270 8 N 3.801640 4.245440 3.731553 2.449539 1.379750 9 H 4.182939 4.782019 4.383856 3.173614 2.045526 10 H 4.587926 4.782123 4.011422 2.624136 2.033521 11 H 3.961745 3.364099 2.144481 1.092951 2.122627 12 H 3.474406 2.099658 1.090735 2.153664 3.417027 13 H 2.228992 1.090886 2.122555 3.385950 3.956278 14 N 1.531032 2.477933 3.466770 3.830983 3.415847 15 O 2.343849 2.867411 4.018452 4.691004 4.505740 16 O 2.326582 3.377222 4.071170 4.048600 3.325161 17 H 1.101290 2.140526 3.252180 3.724991 3.399721 6 7 8 9 10 6 C 0.000000 7 H 1.084952 0.000000 8 N 2.399009 2.651022 0.000000 9 H 2.834678 3.010124 1.015744 0.000000 10 H 3.262423 3.546257 1.015395 1.668124 0.000000 11 H 3.371181 4.183795 2.688740 3.430126 2.434728 12 H 3.897912 4.884790 4.601677 5.274733 4.707201 13 H 3.522927 4.386632 5.335789 5.851411 5.856592 14 N 2.518255 3.149285 4.480092 4.531848 5.351040 15 O 3.633590 4.250602 5.643821 5.710948 6.474955 16 O 2.596230 3.077299 4.077065 3.868663 5.003569 17 H 2.160572 2.481316 4.540684 4.972213 5.332534 11 12 13 14 15 11 H 0.000000 12 H 2.456698 0.000000 13 H 4.262028 2.428632 0.000000 14 N 4.876872 4.358495 2.881787 0.000000 15 O 5.716726 4.715993 2.805607 1.210584 0.000000 16 O 5.006583 5.025152 3.970780 1.219989 2.184103 17 H 4.793407 4.140801 2.523143 2.140253 2.645178 16 17 16 O 0.000000 17 H 3.017865 0.000000 Stoichiometry C6H7N2O2(1+) Framework group C1[X(C6H7N2O2)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.759926 0.207477 0.769872 2 6 0 0.483327 1.583010 0.227460 3 6 0 -0.712074 1.907462 -0.297609 4 6 0 -1.747945 0.978193 -0.391658 5 6 0 -1.632619 -0.337589 0.008121 6 6 0 -0.527116 -0.641239 0.877452 7 1 0 -0.651109 -1.355325 1.684809 8 7 0 -2.634249 -1.283035 -0.072987 9 1 0 -2.430024 -2.112665 -0.622299 10 1 0 -3.554931 -0.922665 -0.304303 11 1 0 -2.703780 1.301262 -0.811834 12 1 0 -0.866354 2.924832 -0.659353 13 1 0 1.293216 2.312719 0.267915 14 7 0 1.776559 -0.500251 -0.129927 15 8 0 2.847588 0.042912 -0.282845 16 8 0 1.398955 -1.560379 -0.601007 17 1 0 1.203477 0.290702 1.774450 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3487336 1.1102491 0.8411486 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 332 symmetry adapted cartesian basis functions of A symmetry. There are 312 symmetry adapted basis functions of A symmetry. 312 basis functions, 476 primitive gaussians, 332 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 515.6243071873 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 312 RedAO= T EigKep= 3.40D-06 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Initial guess from the checkpoint file: "/scratch/webmo-1704971/384803/Gau-13905.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999950 0.002761 0.002813 0.009241 Ang= 1.15 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -492.506281190 A.U. after 14 cycles NFock= 14 Conv=0.93D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.034634968 0.035616591 0.006592758 2 6 -0.015045970 -0.005889973 -0.003895678 3 6 -0.017529261 0.005068304 0.018849367 4 6 0.015070037 -0.006998320 0.012575027 5 6 -0.019844010 0.021627686 -0.053593769 6 6 -0.000621271 -0.018093254 0.036902747 7 1 0.000502976 -0.011353319 -0.004886004 8 7 0.009546114 -0.002329808 0.009775912 9 1 -0.003831926 0.004988210 -0.003803621 10 1 -0.000514212 -0.002741757 -0.001188099 11 1 -0.002886410 0.000535333 -0.001893142 12 1 0.002581125 0.000697741 -0.004855705 13 1 0.003833721 -0.005577859 -0.003459719 14 7 -0.009216309 -0.012786661 -0.008165340 15 8 0.008510738 0.004518599 -0.001449974 16 8 -0.004431910 -0.000317421 0.002401557 17 1 -0.000758401 -0.006964092 0.000093682 ------------------------------------------------------------------- Cartesian Forces: Max 0.053593769 RMS 0.014230215 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.035585114 RMS 0.007007942 Search for a local minimum. Step number 2 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.45D-02 DEPred=-3.30D-02 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 3.76D-01 DXNew= 5.0454D-01 1.1285D+00 Trust test= 1.05D+00 RLast= 3.76D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00232 0.00290 0.00658 0.01530 Eigenvalues --- 0.01621 0.01957 0.02063 0.02708 0.02844 Eigenvalues --- 0.02862 0.04482 0.05084 0.06209 0.06360 Eigenvalues --- 0.15185 0.15871 0.15999 0.16000 0.16000 Eigenvalues --- 0.16025 0.16068 0.18646 0.20524 0.21913 Eigenvalues --- 0.22921 0.24104 0.24961 0.25963 0.28537 Eigenvalues --- 0.30621 0.31012 0.32087 0.33224 0.33243 Eigenvalues --- 0.33346 0.34628 0.44309 0.44531 0.50759 Eigenvalues --- 0.53376 0.53928 0.57864 0.93828 0.95939 RFO step: Lambda=-1.33998487D-02 EMin= 2.29928303D-03 Quartic linear search produced a step of 0.71782. Iteration 1 RMS(Cart)= 0.08640008 RMS(Int)= 0.01844104 Iteration 2 RMS(Cart)= 0.01436641 RMS(Int)= 0.00209271 Iteration 3 RMS(Cart)= 0.00041488 RMS(Int)= 0.00204033 Iteration 4 RMS(Cart)= 0.00000059 RMS(Int)= 0.00204033 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84265 -0.00266 -0.00703 -0.01253 -0.01893 2.82372 R2 2.92045 -0.02160 -0.06749 -0.05980 -0.12672 2.79373 R3 2.89323 0.01181 0.02119 0.03395 0.05514 2.94837 R4 2.08114 -0.00458 -0.01964 0.00200 -0.01764 2.06350 R5 2.54233 0.00367 0.00315 0.00736 0.01069 2.55302 R6 2.06148 -0.00474 -0.01791 -0.00025 -0.01816 2.04332 R7 2.63576 0.01935 0.07066 -0.02216 0.04818 2.68393 R8 2.06119 -0.00515 -0.01821 -0.00184 -0.02006 2.04113 R9 2.60783 0.02125 0.05347 0.00301 0.05600 2.66382 R10 2.06538 -0.00343 -0.01463 0.00193 -0.01270 2.05268 R11 2.71889 -0.03559 -0.12752 -0.03178 -0.15994 2.55895 R12 2.60735 0.00282 0.01144 -0.00454 0.00690 2.61425 R13 2.05026 -0.00194 -0.00937 0.00272 -0.00666 2.04361 R14 1.91948 -0.00248 -0.00589 -0.00192 -0.00781 1.91167 R15 1.91882 -0.00164 -0.00458 -0.00043 -0.00501 1.91381 R16 2.28767 -0.00954 -0.01710 0.00254 -0.01455 2.27312 R17 2.30545 -0.00417 0.00095 -0.00819 -0.00723 2.29821 A1 1.95427 0.01058 0.05310 0.01515 0.06672 2.02099 A2 1.91015 -0.00563 -0.02428 -0.02833 -0.05481 1.85534 A3 1.91120 -0.00022 0.00520 0.02633 0.02732 1.93852 A4 1.91776 -0.00349 -0.02166 0.01091 -0.00720 1.91056 A5 1.88959 0.00077 0.00654 0.02759 0.02861 1.91820 A6 1.87926 -0.00241 -0.01894 -0.05372 -0.07257 1.80669 A7 2.12309 -0.00545 -0.03640 0.00143 -0.03546 2.08763 A8 2.05080 0.00107 0.01244 -0.00813 0.00449 2.05529 A9 2.10927 0.00438 0.02395 0.00665 0.03069 2.13996 A10 2.12415 -0.00850 -0.03025 -0.00358 -0.03563 2.08852 A11 2.07153 0.00625 0.00996 0.02852 0.03931 2.11084 A12 2.08751 0.00224 0.02030 -0.02496 -0.00381 2.08370 A13 2.15753 -0.00198 0.01530 -0.00579 0.00690 2.16443 A14 2.06973 0.00063 -0.00340 -0.00669 -0.00902 2.06071 A15 2.05589 0.00136 -0.01190 0.01274 0.00185 2.05774 A16 2.02693 -0.00256 -0.01591 0.01967 -0.00148 2.02544 A17 2.18419 -0.00295 0.02564 -0.05250 -0.02678 2.15741 A18 2.03610 0.00642 -0.00186 0.04698 0.04619 2.08229 A19 2.07366 0.01057 0.03239 0.02890 0.05713 2.13079 A20 2.10416 -0.00520 -0.00543 -0.01668 -0.02533 2.07883 A21 2.09522 -0.00486 -0.02249 0.00409 -0.02166 2.07356 A22 2.03254 -0.00111 0.00989 -0.01705 -0.00765 2.02489 A23 2.01356 0.00232 0.00799 0.01851 0.02601 2.03957 A24 1.92728 0.00112 0.00495 0.01517 0.01946 1.94674 A25 2.04239 -0.00508 -0.01786 -0.00847 -0.02789 2.01450 A26 2.00765 0.00575 0.05235 -0.03299 0.01780 2.02545 A27 2.23311 -0.00067 -0.03396 0.04055 0.00502 2.23814 D1 -0.18049 0.00579 0.03363 0.07857 0.11062 -0.06988 D2 2.96851 0.00571 0.04124 0.08734 0.12904 3.09755 D3 1.95041 0.00452 0.02586 0.08280 0.10559 2.05599 D4 -1.18377 0.00444 0.03347 0.09157 0.12401 -1.05976 D5 -2.27655 -0.00183 -0.00897 0.01650 0.00307 -2.27348 D6 0.87245 -0.00191 -0.00136 0.02527 0.02150 0.89395 D7 0.44779 -0.00269 -0.02517 -0.12556 -0.15654 0.29125 D8 -2.54126 -0.00611 -0.05212 -0.24774 -0.30436 -2.84562 D9 -1.67875 -0.00024 -0.01602 -0.10739 -0.12616 -1.80491 D10 1.61538 -0.00366 -0.04297 -0.22956 -0.27397 1.34141 D11 2.55642 0.00416 0.01550 -0.06489 -0.05133 2.50509 D12 -0.43263 0.00074 -0.01145 -0.18706 -0.19915 -0.63178 D13 1.01338 -0.00366 -0.02815 0.08230 0.05550 1.06888 D14 -2.13601 -0.00358 -0.00675 -0.03067 -0.03596 -2.17196 D15 -3.11717 0.00353 0.00791 0.08963 0.09760 -3.01957 D16 0.01663 0.00362 0.02932 -0.02334 0.00615 0.02278 D17 -1.06273 0.00114 -0.00831 0.09772 0.08785 -0.97488 D18 2.07107 0.00123 0.01310 -0.01525 -0.00361 2.06746 D19 -0.02344 -0.00123 -0.01129 -0.02472 -0.03579 -0.05924 D20 3.12107 -0.00109 -0.00472 -0.01880 -0.02154 3.09953 D21 3.11049 -0.00116 -0.01913 -0.03384 -0.05527 3.05521 D22 -0.02818 -0.00102 -0.01256 -0.02792 -0.04103 -0.06921 D23 -0.02675 -0.00004 0.00139 0.01469 0.01883 -0.00792 D24 3.12399 -0.00056 0.00146 -0.02059 -0.01750 3.10649 D25 3.11190 -0.00018 -0.00520 0.00880 0.00487 3.11677 D26 -0.02056 -0.00070 -0.00514 -0.02647 -0.03145 -0.05200 D27 0.29810 -0.00300 -0.01744 -0.06648 -0.08267 0.21543 D28 -3.13913 0.00175 0.01088 -0.00073 0.00807 -3.13105 D29 -2.85256 -0.00248 -0.01747 -0.03156 -0.04646 -2.89902 D30 -0.00661 0.00226 0.01085 0.03418 0.04429 0.03768 D31 -0.51015 0.00473 0.03778 0.11983 0.15561 -0.35454 D32 2.47970 0.00809 0.06657 0.23948 0.30264 2.78235 D33 2.90128 0.00189 0.00623 0.07687 0.08133 2.98262 D34 -0.39205 0.00525 0.03502 0.19652 0.22836 -0.16368 D35 2.12048 0.00383 0.03270 0.07181 0.10570 2.22618 D36 -0.18097 0.00076 0.00648 0.04645 0.05372 -0.12725 D37 -1.31814 0.00723 0.05870 0.13362 0.19154 -1.12661 D38 2.66360 0.00416 0.03248 0.10826 0.13955 2.80315 Item Value Threshold Converged? Maximum Force 0.035585 0.000450 NO RMS Force 0.007008 0.000300 NO Maximum Displacement 0.568522 0.001800 NO RMS Displacement 0.095951 0.001200 NO Predicted change in Energy=-1.936268D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.138863 0.060747 0.075634 2 6 0 -0.055788 -0.028175 1.554479 3 6 0 1.020017 -0.012536 2.371547 4 6 0 2.325911 0.015184 1.813824 5 6 0 2.592231 0.018743 0.429579 6 6 0 1.532112 0.254291 -0.379343 7 1 0 1.712964 0.598924 -1.388308 8 7 0 3.868203 0.033702 -0.104718 9 1 0 4.071851 -0.684499 -0.787413 10 1 0 4.635002 0.157027 0.545257 11 1 0 3.171414 0.060904 2.494215 12 1 0 0.902532 -0.036708 3.444989 13 1 0 -1.066968 -0.127882 1.924251 14 7 0 -0.423184 -1.266924 -0.520726 15 8 0 -1.593496 -1.465651 -0.326301 16 8 0 0.345408 -1.910727 -1.209081 17 1 0 -0.504354 0.828399 -0.359510 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.494248 0.000000 3 C 2.460289 1.351001 0.000000 4 C 2.794022 2.396170 1.420275 0.000000 5 C 2.479124 2.877430 2.498814 1.409635 0.000000 6 C 1.478380 2.518111 2.810843 2.344626 1.354139 7 H 2.215977 3.490234 3.871766 3.312115 2.101056 8 N 3.733796 4.260806 3.774412 2.461668 1.383402 9 H 4.094952 4.790889 4.443450 3.210030 2.040807 10 H 4.521623 4.801701 4.053665 2.638424 2.050711 11 H 3.878905 3.362421 2.156142 1.086231 2.144750 12 H 3.456188 2.119546 1.080122 2.165502 3.457000 13 H 2.215174 1.081276 2.137496 3.397689 3.955412 14 N 1.560209 2.444576 3.467213 3.827721 3.413026 15 O 2.343610 2.822802 4.027453 4.704759 4.505007 16 O 2.362173 3.367821 4.108421 4.095056 3.384713 17 H 1.091956 2.144361 3.238758 3.659931 3.296520 6 7 8 9 10 6 C 0.000000 7 H 1.081429 0.000000 8 N 2.362499 2.571408 0.000000 9 H 2.738269 2.751835 1.011612 0.000000 10 H 3.239177 3.531608 1.012747 1.673713 0.000000 11 H 3.313918 4.182169 2.690856 3.483604 2.439214 12 H 3.886717 4.941820 4.626076 5.327048 4.730466 13 H 3.493969 4.385125 5.338421 5.836986 5.873266 14 N 2.481384 2.966010 4.503409 4.540449 5.361828 15 O 3.567974 4.040174 5.668096 5.737506 6.495143 16 O 2.604618 2.863684 4.172591 3.945607 5.074832 17 H 2.115936 2.455113 4.451485 4.838761 5.261399 11 12 13 14 15 11 H 0.000000 12 H 2.461976 0.000000 13 H 4.280699 2.489957 0.000000 14 N 4.875873 4.358652 2.773047 0.000000 15 O 5.743697 4.742853 2.670550 1.202882 0.000000 16 O 5.058463 5.048039 3.871836 1.216161 2.176405 17 H 4.716362 4.147523 2.539010 2.103084 2.539685 16 17 16 O 0.000000 17 H 2.991100 0.000000 Stoichiometry C6H7N2O2(1+) Framework group C1[X(C6H7N2O2)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.684024 0.194446 0.742295 2 6 0 0.498167 1.573936 0.198933 3 6 0 -0.703518 1.939048 -0.298910 4 6 0 -1.754976 0.986681 -0.366849 5 6 0 -1.632587 -0.354145 0.050619 6 6 0 -0.526469 -0.653745 0.772030 7 1 0 -0.532897 -1.539763 1.392048 8 7 0 -2.658951 -1.278159 -0.030484 9 1 0 -2.437732 -2.147123 -0.498803 10 1 0 -3.568689 -0.928520 -0.305776 11 1 0 -2.720057 1.316594 -0.740579 12 1 0 -0.872839 2.942284 -0.661556 13 1 0 1.353402 2.235544 0.201145 14 7 0 1.772273 -0.483524 -0.146708 15 8 0 2.850135 0.050424 -0.140729 16 8 0 1.456622 -1.536139 -0.667682 17 1 0 1.143656 0.221169 1.732443 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3863166 1.1108997 0.8355082 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 332 symmetry adapted cartesian basis functions of A symmetry. There are 312 symmetry adapted basis functions of A symmetry. 312 basis functions, 476 primitive gaussians, 332 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 517.7823295202 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 312 RedAO= T EigKep= 2.60D-06 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Initial guess from the checkpoint file: "/scratch/webmo-1704971/384803/Gau-13905.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999976 -0.006508 0.001988 -0.001325 Ang= -0.79 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -492.523215307 A.U. after 15 cycles NFock= 15 Conv=0.98D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.012253065 0.011563402 0.013673300 2 6 -0.002346962 -0.001035845 -0.008017588 3 6 0.007906524 0.003398609 -0.000847647 4 6 -0.003468663 -0.001041287 0.010633131 5 6 0.019028168 0.006906524 0.002632251 6 6 -0.018943050 -0.000824963 -0.012326631 7 1 -0.001946878 -0.004697052 -0.003411498 8 7 0.003749543 -0.001804255 0.009187337 9 1 -0.001303264 0.003107633 -0.003885884 10 1 -0.000943316 -0.002373142 -0.000222408 11 1 0.000079190 -0.001727986 0.000979740 12 1 0.000571336 -0.000161753 0.001560993 13 1 -0.001155025 -0.002403819 0.000227670 14 7 -0.007524631 -0.006881468 -0.022857570 15 8 -0.000377237 -0.002046662 0.004565507 16 8 -0.002599191 -0.000525003 0.007711578 17 1 -0.002979611 0.000547065 0.000397717 ------------------------------------------------------------------- Cartesian Forces: Max 0.022857570 RMS 0.007118600 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.024613350 RMS 0.004156626 Search for a local minimum. Step number 3 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -1.69D-02 DEPred=-1.94D-02 R= 8.75D-01 TightC=F SS= 1.41D+00 RLast= 8.20D-01 DXNew= 8.4853D-01 2.4614D+00 Trust test= 8.75D-01 RLast= 8.20D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00229 0.00241 0.00380 0.00537 0.01457 Eigenvalues --- 0.01587 0.01790 0.01951 0.02688 0.02846 Eigenvalues --- 0.02882 0.04166 0.04575 0.05954 0.06906 Eigenvalues --- 0.15274 0.15994 0.15996 0.15999 0.16006 Eigenvalues --- 0.16051 0.16285 0.18774 0.20309 0.21963 Eigenvalues --- 0.23276 0.24470 0.24968 0.26775 0.28865 Eigenvalues --- 0.30670 0.31976 0.33121 0.33231 0.33277 Eigenvalues --- 0.34569 0.38790 0.44309 0.44529 0.50764 Eigenvalues --- 0.52271 0.53941 0.59614 0.93782 0.96127 RFO step: Lambda=-1.33741704D-02 EMin= 2.28865337D-03 Quartic linear search produced a step of 0.12119. Iteration 1 RMS(Cart)= 0.08242311 RMS(Int)= 0.01139928 Iteration 2 RMS(Cart)= 0.01118770 RMS(Int)= 0.00623854 Iteration 3 RMS(Cart)= 0.00023404 RMS(Int)= 0.00623426 Iteration 4 RMS(Cart)= 0.00000615 RMS(Int)= 0.00623425 Iteration 5 RMS(Cart)= 0.00000017 RMS(Int)= 0.00623425 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82372 -0.00303 -0.00229 -0.01457 -0.01700 2.80672 R2 2.79373 -0.00005 -0.01536 -0.02513 -0.04109 2.75265 R3 2.94837 0.01587 0.00668 0.05842 0.06511 3.01347 R4 2.06350 0.00198 -0.00214 0.00195 -0.00019 2.06331 R5 2.55302 0.00675 0.00130 0.01209 0.01384 2.56686 R6 2.04332 0.00138 -0.00220 0.00002 -0.00218 2.04113 R7 2.68393 -0.00501 0.00584 0.00170 0.00815 2.69209 R8 2.04113 0.00149 -0.00243 -0.00003 -0.00246 2.03867 R9 2.66382 0.00734 0.00679 0.02458 0.03157 2.69539 R10 2.05268 0.00060 -0.00154 -0.00104 -0.00258 2.05010 R11 2.55895 0.02461 -0.01938 0.04669 0.02678 2.58573 R12 2.61425 -0.00059 0.00084 0.00040 0.00124 2.61549 R13 2.04361 0.00136 -0.00081 0.00219 0.00138 2.04499 R14 1.91167 0.00015 -0.00095 -0.00127 -0.00221 1.90945 R15 1.91381 -0.00115 -0.00061 -0.00344 -0.00405 1.90977 R16 2.27312 0.00144 -0.00176 -0.00151 -0.00327 2.26984 R17 2.29821 -0.00573 -0.00088 -0.00711 -0.00798 2.29023 A1 2.02099 -0.00018 0.00809 0.02183 0.02805 2.04904 A2 1.85534 -0.00166 -0.00664 -0.01660 -0.02376 1.83159 A3 1.93852 0.00031 0.00331 0.00055 0.00271 1.94123 A4 1.91056 0.00361 -0.00087 0.01891 0.01905 1.92961 A5 1.91820 0.00051 0.00347 0.01468 0.01805 1.93625 A6 1.80669 -0.00289 -0.00879 -0.04813 -0.05736 1.74933 A7 2.08763 0.00362 -0.00430 0.00342 -0.00205 2.08558 A8 2.05529 -0.00194 0.00054 -0.00515 -0.00409 2.05120 A9 2.13996 -0.00168 0.00372 0.00145 0.00570 2.14565 A10 2.08852 0.00260 -0.00432 0.00144 -0.00336 2.08517 A11 2.11084 -0.00055 0.00476 0.00692 0.01186 2.12270 A12 2.08370 -0.00205 -0.00046 -0.00855 -0.00881 2.07489 A13 2.16443 -0.00155 0.00084 -0.00057 -0.00053 2.16390 A14 2.06071 0.00001 -0.00109 -0.00473 -0.00548 2.05523 A15 2.05774 0.00154 0.00022 0.00530 0.00587 2.06362 A16 2.02544 -0.00183 -0.00018 0.00201 -0.00162 2.02382 A17 2.15741 -0.00493 -0.00324 -0.02288 -0.02652 2.13090 A18 2.08229 0.00714 0.00560 0.03452 0.04022 2.12251 A19 2.13079 -0.00203 0.00692 0.00729 0.01084 2.14163 A20 2.07883 -0.00141 -0.00307 -0.01742 -0.01969 2.05914 A21 2.07356 0.00344 -0.00262 0.01020 0.00843 2.08200 A22 2.02489 0.00103 -0.00093 0.01019 0.00882 2.03370 A23 2.03957 -0.00016 0.00315 0.00941 0.01212 2.05169 A24 1.94674 0.00064 0.00236 0.01447 0.01625 1.96300 A25 2.01450 -0.00138 -0.00338 0.00382 -0.03066 1.98385 A26 2.02545 0.00228 0.00216 0.02775 -0.00110 2.02435 A27 2.23814 -0.00016 0.00061 0.01403 -0.01870 2.21943 D1 -0.06988 0.00003 0.01341 0.05836 0.07184 0.00196 D2 3.09755 0.00029 0.01564 0.07018 0.08642 -3.09921 D3 2.05599 0.00331 0.01280 0.08425 0.09640 2.15240 D4 -1.05976 0.00357 0.01503 0.09607 0.11098 -0.94878 D5 -2.27348 -0.00081 0.00037 0.01933 0.01904 -2.25444 D6 0.89395 -0.00055 0.00261 0.03115 0.03362 0.92757 D7 0.29125 -0.00217 -0.01897 -0.12319 -0.14344 0.14781 D8 -2.84562 -0.00206 -0.03688 -0.14179 -0.17974 -3.02536 D9 -1.80491 -0.00264 -0.01529 -0.13097 -0.14700 -1.95191 D10 1.34141 -0.00253 -0.03320 -0.14958 -0.18330 1.15811 D11 2.50509 -0.00144 -0.00622 -0.09180 -0.09854 2.40655 D12 -0.63178 -0.00133 -0.02413 -0.11040 -0.13484 -0.76661 D13 1.06888 -0.00413 0.00673 -0.22177 -0.20988 0.85900 D14 -2.17196 0.00307 -0.00436 0.22174 0.21520 -1.95676 D15 -3.01957 -0.00320 0.01183 -0.19410 -0.17926 3.08436 D16 0.02278 0.00400 0.00075 0.24942 0.24582 0.26860 D17 -0.97488 -0.00248 0.01065 -0.19369 -0.18019 -1.15507 D18 2.06746 0.00472 -0.00044 0.24983 0.24489 2.31235 D19 -0.05924 -0.00044 -0.00434 -0.00920 -0.01267 -0.07191 D20 3.09953 0.00023 -0.00261 0.00395 0.00215 3.10168 D21 3.05521 -0.00071 -0.00670 -0.02172 -0.02824 3.02698 D22 -0.06921 -0.00004 -0.00497 -0.00857 -0.01341 -0.08262 D23 -0.00792 0.00046 0.00228 0.01043 0.01332 0.00540 D24 3.10649 0.00080 -0.00212 0.01033 0.00805 3.11454 D25 3.11677 -0.00019 0.00059 -0.00236 -0.00090 3.11587 D26 -0.05200 0.00015 -0.00381 -0.00246 -0.00617 -0.05817 D27 0.21543 -0.00227 -0.01002 -0.07097 -0.08068 0.13475 D28 -3.13105 0.00071 0.00098 0.00990 0.00886 -3.12220 D29 -2.89902 -0.00259 -0.00563 -0.07072 -0.07522 -2.97424 D30 0.03768 0.00039 0.00537 0.01014 0.01432 0.05199 D31 -0.35454 0.00276 0.01886 0.12784 0.14619 -0.20835 D32 2.78235 0.00264 0.03668 0.14632 0.18287 2.96522 D33 2.98262 0.00136 0.00986 0.05761 0.06538 3.04800 D34 -0.16368 0.00124 0.02767 0.07609 0.10206 -0.06162 D35 2.22618 0.00320 0.01281 0.09119 0.10442 2.33060 D36 -0.12725 0.00112 0.00651 0.04408 0.05068 -0.07657 D37 -1.12661 0.00523 0.02321 0.17067 0.19379 -0.93282 D38 2.80315 0.00315 0.01691 0.12356 0.14005 2.94320 Item Value Threshold Converged? Maximum Force 0.024613 0.000450 NO RMS Force 0.004157 0.000300 NO Maximum Displacement 0.295111 0.001800 NO RMS Displacement 0.085769 0.001200 NO Predicted change in Energy=-1.076568D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.167948 0.092611 0.054339 2 6 0 -0.051753 -0.047262 1.516576 3 6 0 1.015381 -0.039651 2.356936 4 6 0 2.332515 0.013488 1.816760 5 6 0 2.620103 0.066919 0.420736 6 6 0 1.542763 0.230435 -0.406836 7 1 0 1.707782 0.442758 -1.455053 8 7 0 3.916817 0.094876 -0.062343 9 1 0 4.127076 -0.531349 -0.826950 10 1 0 4.666504 0.144621 0.613540 11 1 0 3.163479 0.044232 2.513529 12 1 0 0.893155 -0.102279 3.426978 13 1 0 -1.066703 -0.189876 1.857456 14 7 0 -0.511705 -1.198594 -0.588940 15 8 0 -1.628984 -1.401102 -0.197226 16 8 0 0.243784 -2.000615 -1.093704 17 1 0 -0.465444 0.875607 -0.367425 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485250 0.000000 3 C 2.457151 1.358322 0.000000 4 C 2.792444 2.403859 1.424590 0.000000 5 C 2.479511 2.890107 2.517015 1.426340 0.000000 6 C 1.456638 2.513784 2.826573 2.369631 1.368310 7 H 2.184481 3.488074 3.904280 3.358471 2.119474 8 N 3.750685 4.273492 3.780124 2.459200 1.384057 9 H 4.103741 4.815503 4.479012 3.241373 2.045876 10 H 4.533478 4.807728 4.050196 2.629152 2.056932 11 H 3.875972 3.367492 2.155431 1.084865 2.162304 12 H 3.455228 2.132022 1.078819 2.162859 3.471091 13 H 2.203495 1.080121 2.146421 3.405540 3.965180 14 N 1.594662 2.443424 3.514730 3.917413 3.525506 15 O 2.350197 2.694004 3.920454 4.663763 4.537808 16 O 2.388587 3.273605 4.043224 4.109770 3.495013 17 H 1.091857 2.138290 3.233061 3.652737 3.285692 6 7 8 9 10 6 C 0.000000 7 H 1.082161 0.000000 8 N 2.402744 2.634483 0.000000 9 H 2.726808 2.682608 1.010440 0.000000 10 H 3.287292 3.622430 1.010606 1.680157 0.000000 11 H 3.345134 4.245883 2.684251 3.524005 2.424690 12 H 3.902668 4.979449 4.621337 5.360806 4.713232 13 H 3.480373 4.367002 5.348101 5.856448 5.876128 14 N 2.509208 2.893149 4.643509 4.692564 5.483068 15 O 3.572930 4.014468 5.745611 5.855361 6.532976 16 O 2.671464 2.871225 4.352695 4.160512 5.203573 17 H 2.109667 2.468441 4.461706 4.825135 5.275748 11 12 13 14 15 11 H 0.000000 12 H 2.451575 0.000000 13 H 4.287153 2.512393 0.000000 14 N 4.967586 4.393534 2.703773 0.000000 15 O 5.692529 4.602498 2.450499 1.201150 0.000000 16 O 5.071306 4.945900 3.702093 1.211936 2.161099 17 H 4.707458 4.147234 2.539067 2.086508 2.562459 16 17 16 O 0.000000 17 H 3.050104 0.000000 Stoichiometry C6H7N2O2(1+) Framework group C1[X(C6H7N2O2)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.650185 0.124757 0.771183 2 6 0 0.545228 1.497664 0.214335 3 6 0 -0.639810 1.924245 -0.294344 4 6 0 -1.737938 1.019594 -0.366305 5 6 0 -1.684339 -0.335947 0.074245 6 6 0 -0.546307 -0.705368 0.738085 7 1 0 -0.512902 -1.664347 1.238399 8 7 0 -2.769532 -1.188038 -0.034884 9 1 0 -2.584423 -2.109032 -0.407030 10 1 0 -3.636384 -0.799243 -0.379456 11 1 0 -2.678607 1.396636 -0.753491 12 1 0 -0.764439 2.926301 -0.674081 13 1 0 1.441165 2.100809 0.201129 14 7 0 1.831667 -0.562806 -0.049977 15 8 0 2.828168 0.104982 -0.111666 16 8 0 1.507936 -1.465105 -0.791490 17 1 0 1.089700 0.136103 1.770608 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4528206 1.0741006 0.8280697 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 332 symmetry adapted cartesian basis functions of A symmetry. There are 312 symmetry adapted basis functions of A symmetry. 312 basis functions, 476 primitive gaussians, 332 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 516.3820621432 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 312 RedAO= T EigKep= 2.45D-06 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Initial guess from the checkpoint file: "/scratch/webmo-1704971/384803/Gau-13905.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999882 -0.013209 0.002853 0.007358 Ang= -1.76 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -492.523625102 A.U. after 15 cycles NFock= 15 Conv=0.80D-08 -V/T= 2.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000457864 0.006287106 0.002071713 2 6 0.001708945 -0.000395348 -0.004287129 3 6 0.011953608 0.003444670 -0.008067290 4 6 -0.008659971 0.003748298 0.002409640 5 6 0.010074074 0.004437253 0.007246724 6 6 -0.000191554 -0.001323204 -0.010815843 7 1 -0.000610978 -0.001573356 -0.001652230 8 7 -0.005846366 -0.002076560 0.006860244 9 1 -0.000319485 0.003331082 -0.003459173 10 1 -0.000808031 -0.001858892 0.000417354 11 1 0.000956889 -0.002938958 0.000735817 12 1 -0.000842420 -0.000361166 0.002134873 13 1 -0.001125267 -0.000141295 0.001279902 14 7 0.011872369 -0.035642270 0.032033237 15 8 -0.014821625 0.008721375 -0.014295738 16 8 -0.002949694 0.010106692 -0.014575620 17 1 -0.000848358 0.006234573 0.001963519 ------------------------------------------------------------------- Cartesian Forces: Max 0.035642270 RMS 0.008981391 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014852493 RMS 0.004773452 Search for a local minimum. Step number 4 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -4.10D-04 DEPred=-1.08D-02 R= 3.81D-02 Trust test= 3.81D-02 RLast= 7.87D-01 DXMaxT set to 4.24D-01 ITU= -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00225 0.00308 0.00376 0.01154 0.01424 Eigenvalues --- 0.01609 0.01818 0.02657 0.02846 0.02867 Eigenvalues --- 0.03800 0.04215 0.05314 0.06830 0.07565 Eigenvalues --- 0.14906 0.15954 0.15991 0.15994 0.16004 Eigenvalues --- 0.16014 0.16505 0.18838 0.20255 0.22003 Eigenvalues --- 0.22832 0.23623 0.24974 0.25446 0.27307 Eigenvalues --- 0.29823 0.30738 0.32070 0.33227 0.33241 Eigenvalues --- 0.33337 0.34616 0.44308 0.44512 0.50853 Eigenvalues --- 0.52728 0.53989 0.57422 0.93945 0.95462 RFO step: Lambda=-1.42195789D-02 EMin= 2.25137259D-03 Quartic linear search produced a step of -0.48199. Iteration 1 RMS(Cart)= 0.09761392 RMS(Int)= 0.00953710 Iteration 2 RMS(Cart)= 0.01035210 RMS(Int)= 0.00218464 Iteration 3 RMS(Cart)= 0.00015485 RMS(Int)= 0.00217957 Iteration 4 RMS(Cart)= 0.00000036 RMS(Int)= 0.00217957 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80672 -0.00374 0.00820 -0.02986 -0.02156 2.78516 R2 2.75265 0.00543 0.01980 -0.01442 0.00562 2.75827 R3 3.01347 0.01485 -0.03138 0.12764 0.09626 3.10974 R4 2.06331 0.00420 0.00009 0.01160 0.01169 2.07500 R5 2.56686 0.00100 -0.00667 0.02464 0.01785 2.58470 R6 2.04113 0.00148 0.00105 0.00461 0.00567 2.04680 R7 2.69209 -0.01104 -0.00393 -0.00612 -0.01029 2.68179 R8 2.03867 0.00223 0.00119 0.00605 0.00724 2.04591 R9 2.69539 -0.00287 -0.01522 0.04136 0.02601 2.72141 R10 2.05010 0.00112 0.00124 0.00063 0.00187 2.05197 R11 2.58573 0.00849 -0.01291 0.13958 0.12681 2.71254 R12 2.61549 -0.00788 -0.00060 -0.00556 -0.00616 2.60933 R13 2.04499 0.00120 -0.00067 0.00647 0.00581 2.05080 R14 1.90945 0.00049 0.00107 -0.00063 0.00043 1.90989 R15 1.90977 -0.00041 0.00195 -0.00688 -0.00492 1.90484 R16 2.26984 0.00765 0.00158 0.00196 0.00354 2.27338 R17 2.29023 -0.00246 0.00385 -0.01355 -0.00970 2.28052 A1 2.04904 -0.00126 -0.01352 0.02451 0.01139 2.06043 A2 1.83159 0.00171 0.01145 -0.01445 -0.00356 1.82803 A3 1.94123 -0.00069 -0.00131 -0.01271 -0.01380 1.92743 A4 1.92961 0.00106 -0.00918 0.04277 0.03290 1.96251 A5 1.93625 -0.00076 -0.00870 0.01479 0.00659 1.94283 A6 1.74933 0.00041 0.02765 -0.06977 -0.04204 1.70729 A7 2.08558 0.00081 0.00099 0.01162 0.01299 2.09858 A8 2.05120 0.00044 0.00197 -0.00760 -0.00583 2.04537 A9 2.14565 -0.00124 -0.00275 -0.00461 -0.00752 2.13814 A10 2.08517 0.00328 0.00162 0.01324 0.01491 2.10007 A11 2.12270 -0.00228 -0.00572 -0.00132 -0.00712 2.11558 A12 2.07489 -0.00101 0.00425 -0.01266 -0.00849 2.06640 A13 2.16390 -0.00001 0.00026 -0.00473 -0.00444 2.15945 A14 2.05523 -0.00007 0.00264 -0.00508 -0.00251 2.05272 A15 2.06362 0.00009 -0.00283 0.01019 0.00729 2.07091 A16 2.02382 0.00149 0.00078 -0.00793 -0.00683 2.01698 A17 2.13090 -0.00241 0.01278 -0.03778 -0.02535 2.10555 A18 2.12251 0.00097 -0.01939 0.05670 0.03702 2.15953 A19 2.14163 -0.00422 -0.00523 -0.01344 -0.01790 2.12373 A20 2.05914 0.00123 0.00949 -0.02173 -0.01254 2.04659 A21 2.08200 0.00301 -0.00406 0.03510 0.03074 2.11274 A22 2.03370 0.00205 -0.00425 0.03026 0.02551 2.05921 A23 2.05169 -0.00118 -0.00584 0.00874 0.00239 2.05409 A24 1.96300 0.00056 -0.00783 0.02457 0.01611 1.97911 A25 1.98385 0.00624 0.01478 0.00791 0.01140 1.99524 A26 2.02435 0.00149 0.00053 0.04968 0.03893 2.06328 A27 2.21943 0.00152 0.00901 0.00581 0.00352 2.22295 D1 0.00196 -0.00095 -0.03463 0.05241 0.01823 0.02019 D2 -3.09921 -0.00122 -0.04165 0.06836 0.02709 -3.07213 D3 2.15240 0.00096 -0.04647 0.11287 0.06657 2.21897 D4 -0.94878 0.00069 -0.05349 0.12882 0.07543 -0.87335 D5 -2.25444 0.00200 -0.00918 0.02071 0.01179 -2.24265 D6 0.92757 0.00173 -0.01620 0.03666 0.02064 0.94822 D7 0.14781 -0.00016 0.06914 -0.13470 -0.06514 0.08267 D8 -3.02536 0.00056 0.08663 -0.13692 -0.05038 -3.07574 D9 -1.95191 -0.00241 0.07085 -0.16837 -0.09721 -2.04912 D10 1.15811 -0.00169 0.08835 -0.17058 -0.08245 1.07566 D11 2.40655 -0.00307 0.04749 -0.11605 -0.06818 2.33837 D12 -0.76661 -0.00235 0.06499 -0.11826 -0.05342 -0.82003 D13 0.85900 0.01422 0.10116 0.10187 0.20243 1.06143 D14 -1.95676 -0.01216 -0.10373 -0.07769 -0.18157 -2.13833 D15 3.08436 0.01449 0.08640 0.14910 0.23564 -2.96319 D16 0.26860 -0.01189 -0.11848 -0.03046 -0.14836 0.12023 D17 -1.15507 0.01425 0.08685 0.14698 0.23363 -0.92145 D18 2.31235 -0.01212 -0.11804 -0.03258 -0.15037 2.16198 D19 -0.07191 0.00008 0.00611 -0.00697 -0.00048 -0.07239 D20 3.10168 0.00058 -0.00104 0.02048 0.01944 3.12112 D21 3.02698 0.00041 0.01361 -0.02387 -0.00975 3.01723 D22 -0.08262 0.00091 0.00646 0.00358 0.01017 -0.07245 D23 0.00540 0.00071 -0.00642 0.02656 0.02005 0.02545 D24 3.11454 0.00151 -0.00388 0.04100 0.03677 -3.13188 D25 3.11587 0.00020 0.00043 0.00006 0.00070 3.11657 D26 -0.05817 0.00100 0.00297 0.01450 0.01741 -0.04076 D27 0.13475 -0.00092 0.03889 -0.10072 -0.06197 0.07278 D28 -3.12220 -0.00036 -0.00427 0.00927 0.00440 -3.11780 D29 -2.97424 -0.00172 0.03625 -0.11496 -0.07868 -3.05292 D30 0.05199 -0.00116 -0.00690 -0.00497 -0.01231 0.03969 D31 -0.20835 0.00081 -0.07046 0.15436 0.08395 -0.12440 D32 2.96522 0.00012 -0.08814 0.15760 0.06942 3.03464 D33 3.04800 0.00050 -0.03151 0.05170 0.01987 3.06787 D34 -0.06162 -0.00020 -0.04919 0.05494 0.00535 -0.05627 D35 2.33060 0.00356 -0.05033 0.17067 0.12036 2.45096 D36 -0.07657 0.00142 -0.02443 0.07612 0.05138 -0.02518 D37 -0.93282 0.00417 -0.09340 0.28214 0.18905 -0.74377 D38 2.94320 0.00203 -0.06750 0.18759 0.12007 3.06327 Item Value Threshold Converged? Maximum Force 0.014852 0.000450 NO RMS Force 0.004773 0.000300 NO Maximum Displacement 0.394923 0.001800 NO RMS Displacement 0.098528 0.001200 NO Predicted change in Energy=-1.416117D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.176173 0.045126 0.066895 2 6 0 -0.017553 -0.062098 1.524009 3 6 0 1.058223 -0.013922 2.367318 4 6 0 2.376019 0.051225 1.844694 5 6 0 2.676424 0.101667 0.437171 6 6 0 1.539945 0.176337 -0.436471 7 1 0 1.663877 0.317453 -1.505331 8 7 0 3.984969 0.135862 -0.002310 9 1 0 4.223632 -0.402651 -0.823587 10 1 0 4.713058 0.146687 0.694706 11 1 0 3.197890 0.078418 2.553828 12 1 0 0.932480 -0.072282 3.441055 13 1 0 -1.028000 -0.225304 1.878280 14 7 0 -0.600131 -1.265258 -0.556202 15 8 0 -1.779228 -1.301129 -0.320177 16 8 0 0.034800 -2.035453 -1.234459 17 1 0 -0.479860 0.820141 -0.351045 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473842 0.000000 3 C 2.464436 1.367766 0.000000 4 C 2.828415 2.417617 1.419143 0.000000 5 C 2.528153 2.909562 2.521389 1.440107 0.000000 6 C 1.459613 2.515181 2.851226 2.432773 1.435413 7 H 2.181587 3.485422 3.933705 3.435213 2.201165 8 N 3.810506 4.288243 3.768743 2.450981 1.380798 9 H 4.168380 4.859510 4.511408 3.277102 2.058568 10 H 4.581243 4.807288 4.022593 2.606403 2.053346 11 H 3.913658 3.379252 2.149765 1.085856 2.180070 12 H 3.459876 2.139563 1.082649 2.155790 3.477775 13 H 2.191867 1.083119 2.153176 3.415398 3.988291 14 N 1.645602 2.472705 3.586495 4.044119 3.686609 15 O 2.405373 2.835440 4.114688 4.876639 4.732256 16 O 2.458112 3.392052 4.255206 4.395078 3.786794 17 H 1.098044 2.123182 3.232779 3.683551 3.331609 6 7 8 9 10 6 C 0.000000 7 H 1.085234 0.000000 8 N 2.483602 2.771194 0.000000 9 H 2.772591 2.745117 1.010669 0.000000 10 H 3.368841 3.763885 1.007999 1.687165 0.000000 11 H 3.420564 4.345930 2.675190 3.562374 2.399319 12 H 3.932688 5.015333 4.606276 5.397036 4.677944 13 H 3.480479 4.357707 5.366277 5.908568 5.873583 14 N 2.583110 2.920882 4.826290 4.907573 5.638115 15 O 3.635016 3.984893 5.949114 6.090567 6.728740 16 O 2.791820 2.874618 4.672968 4.514551 5.510854 17 H 2.121649 2.486097 4.530403 4.882761 5.339807 11 12 13 14 15 11 H 0.000000 12 H 2.437615 0.000000 13 H 4.290310 2.511805 0.000000 14 N 5.089471 4.444114 2.681656 0.000000 15 O 5.910563 4.796904 2.560265 1.203023 0.000000 16 O 5.368864 5.149786 3.754374 1.206801 2.160056 17 H 4.744922 4.143808 2.522559 2.098915 2.487789 16 17 16 O 0.000000 17 H 3.033102 0.000000 Stoichiometry C6H7N2O2(1+) Framework group C1[X(C6H7N2O2)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.631123 0.149377 0.703574 2 6 0 0.434364 1.512526 0.178866 3 6 0 -0.792652 1.902464 -0.282832 4 6 0 -1.863970 0.973676 -0.342835 5 6 0 -1.760158 -0.395819 0.090307 6 6 0 -0.507964 -0.763155 0.688208 7 1 0 -0.366653 -1.742171 1.134630 8 7 0 -2.836577 -1.253204 -0.022912 9 1 0 -2.656022 -2.206071 -0.307333 10 1 0 -3.695415 -0.880054 -0.396034 11 1 0 -2.816462 1.328063 -0.725263 12 1 0 -0.959546 2.905648 -0.654174 13 1 0 1.304172 2.156495 0.135453 14 7 0 1.919364 -0.439704 -0.133936 15 8 0 2.935476 0.186913 0.014832 16 8 0 1.772634 -1.458220 -0.764384 17 1 0 1.101088 0.184488 1.695341 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4811225 0.9892626 0.7705598 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 332 symmetry adapted cartesian basis functions of A symmetry. There are 312 symmetry adapted basis functions of A symmetry. 312 basis functions, 476 primitive gaussians, 332 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 507.8571978028 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 312 RedAO= T EigKep= 2.48D-06 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Initial guess from the checkpoint file: "/scratch/webmo-1704971/384803/Gau-13905.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999768 -0.000205 0.003175 -0.021320 Ang= -2.47 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -492.530451523 A.U. after 16 cycles NFock= 16 Conv=0.41D-08 -V/T= 2.0043 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.005763593 -0.001643659 0.006828949 2 6 0.003002026 -0.001833031 0.001002237 3 6 0.006981703 0.001439186 -0.007053644 4 6 -0.009963731 0.005234211 -0.009435318 5 6 -0.022809211 0.000828719 -0.012165167 6 6 0.030764335 -0.004456246 0.018109865 7 1 0.002601164 -0.001613478 0.001695116 8 7 -0.016243259 -0.002150732 0.003698094 9 1 -0.000900460 0.004211432 -0.002644638 10 1 0.000648600 -0.001034427 0.001331547 11 1 0.000810712 -0.002141635 -0.000787130 12 1 -0.001024297 -0.000035503 -0.000427017 13 1 0.000334311 0.000674396 0.001315737 14 7 -0.009912819 -0.013597287 -0.015888083 15 8 0.001985859 0.005793990 0.006611256 16 8 0.006188960 0.008710717 0.007323444 17 1 0.001772513 0.001613347 0.000484751 ------------------------------------------------------------------- Cartesian Forces: Max 0.030764335 RMS 0.008282500 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.042267259 RMS 0.006134308 Search for a local minimum. Step number 5 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -6.83D-03 DEPred=-1.42D-02 R= 4.82D-01 Trust test= 4.82D-01 RLast= 6.33D-01 DXMaxT set to 4.24D-01 ITU= 0 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00328 0.00399 0.01265 0.01426 Eigenvalues --- 0.01596 0.01764 0.02668 0.02846 0.02852 Eigenvalues --- 0.03474 0.04028 0.05363 0.06895 0.07366 Eigenvalues --- 0.15167 0.15932 0.15989 0.15995 0.15999 Eigenvalues --- 0.16019 0.16661 0.19042 0.20557 0.22014 Eigenvalues --- 0.23427 0.24441 0.25348 0.26702 0.28145 Eigenvalues --- 0.30731 0.31992 0.33211 0.33239 0.33312 Eigenvalues --- 0.34483 0.35509 0.44305 0.44523 0.51002 Eigenvalues --- 0.53060 0.54154 0.56907 0.93919 0.95480 RFO step: Lambda=-6.42936654D-03 EMin= 2.30042665D-03 Quartic linear search produced a step of -0.26056. Iteration 1 RMS(Cart)= 0.04065700 RMS(Int)= 0.00155483 Iteration 2 RMS(Cart)= 0.00124078 RMS(Int)= 0.00126539 Iteration 3 RMS(Cart)= 0.00000135 RMS(Int)= 0.00126539 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126539 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78516 -0.00315 0.00562 -0.01075 -0.00523 2.77993 R2 2.75827 -0.00232 -0.00146 0.00289 0.00138 2.75965 R3 3.10974 0.00084 -0.02508 0.02616 0.00107 3.11081 R4 2.07500 -0.00010 -0.00305 0.00428 0.00123 2.07624 R5 2.58470 -0.00835 -0.00465 -0.00743 -0.01213 2.57257 R6 2.04680 0.00002 -0.00148 0.00174 0.00026 2.04706 R7 2.68179 -0.01177 0.00268 -0.02017 -0.01744 2.66435 R8 2.04591 -0.00030 -0.00189 0.00184 -0.00005 2.04586 R9 2.72141 -0.01229 -0.00678 -0.01254 -0.01922 2.70219 R10 2.05197 0.00005 -0.00049 0.00100 0.00051 2.05248 R11 2.71254 -0.04227 -0.03304 -0.07433 -0.10733 2.60521 R12 2.60933 -0.01637 0.00160 -0.02651 -0.02490 2.58443 R13 2.05080 -0.00158 -0.00151 -0.00163 -0.00314 2.04765 R14 1.90989 -0.00031 -0.00011 -0.00021 -0.00032 1.90956 R15 1.90484 0.00138 0.00128 0.00116 0.00244 1.90729 R16 2.27338 -0.00082 -0.00092 0.00140 0.00048 2.27386 R17 2.28052 -0.00642 0.00253 -0.00654 -0.00401 2.27651 A1 2.06043 0.00072 -0.00297 0.00784 0.00477 2.06520 A2 1.82803 0.00099 0.00093 0.01193 0.01307 1.84110 A3 1.92743 -0.00019 0.00360 -0.01310 -0.00963 1.91780 A4 1.96251 -0.00143 -0.00857 0.00460 -0.00383 1.95868 A5 1.94283 -0.00083 -0.00172 -0.01674 -0.01867 1.92416 A6 1.70729 0.00081 0.01095 0.00699 0.01799 1.72528 A7 2.09858 -0.00508 -0.00339 -0.00958 -0.01324 2.08533 A8 2.04537 0.00388 0.00152 0.01243 0.01385 2.05922 A9 2.13814 0.00121 0.00196 -0.00146 0.00038 2.13852 A10 2.10007 -0.00320 -0.00388 -0.00575 -0.00961 2.09046 A11 2.11558 0.00047 0.00185 -0.00278 -0.00093 2.11465 A12 2.06640 0.00272 0.00221 0.00877 0.01096 2.07736 A13 2.15945 0.00199 0.00116 0.00181 0.00310 2.16256 A14 2.05272 0.00006 0.00066 0.00294 0.00346 2.05617 A15 2.07091 -0.00204 -0.00190 -0.00443 -0.00646 2.06445 A16 2.01698 0.00648 0.00178 0.01664 0.01869 2.03568 A17 2.10555 0.00140 0.00660 -0.00129 0.00529 2.11084 A18 2.15953 -0.00792 -0.00964 -0.01578 -0.02549 2.13404 A19 2.12373 -0.00088 0.00466 -0.00576 -0.00137 2.12236 A20 2.04659 0.00325 0.00327 0.01120 0.01407 2.06066 A21 2.11274 -0.00236 -0.00801 -0.00466 -0.01304 2.09969 A22 2.05921 0.00120 -0.00665 0.01875 0.01199 2.07120 A23 2.05409 -0.00034 -0.00062 0.00413 0.00339 2.05747 A24 1.97911 0.00085 -0.00420 0.01526 0.01092 1.99003 A25 1.99524 -0.00451 -0.00297 -0.01220 -0.00862 1.98662 A26 2.06328 -0.01009 -0.01014 -0.02749 -0.03108 2.03220 A27 2.22295 0.01477 -0.00092 0.03514 0.04079 2.26374 D1 0.02019 0.00039 -0.00475 0.03504 0.03010 0.05029 D2 -3.07213 0.00007 -0.00706 0.00400 -0.00344 -3.07556 D3 2.21897 -0.00016 -0.01735 0.05692 0.03968 2.25865 D4 -0.87335 -0.00049 -0.01965 0.02587 0.00615 -0.86721 D5 -2.24265 0.00113 -0.00307 0.06539 0.06230 -2.18035 D6 0.94822 0.00081 -0.00538 0.03434 0.02876 0.97698 D7 0.08267 -0.00059 0.01697 -0.06542 -0.04860 0.03408 D8 -3.07574 -0.00026 0.01313 -0.01226 0.00117 -3.07457 D9 -2.04912 -0.00131 0.02533 -0.09267 -0.06751 -2.11663 D10 1.07566 -0.00098 0.02148 -0.03951 -0.01774 1.05792 D11 2.33837 -0.00103 0.01776 -0.09419 -0.07666 2.26171 D12 -0.82003 -0.00070 0.01392 -0.04103 -0.02690 -0.84693 D13 1.06143 -0.00188 -0.05275 0.04377 -0.00887 1.05256 D14 -2.13833 0.00150 0.04731 -0.03216 0.01510 -2.12323 D15 -2.96319 -0.00119 -0.06140 0.06587 0.00453 -2.95866 D16 0.12023 0.00219 0.03866 -0.01006 0.02850 0.14873 D17 -0.92145 -0.00223 -0.06087 0.05217 -0.00863 -0.93008 D18 2.16198 0.00115 0.03918 -0.02376 0.01534 2.17731 D19 -0.07239 0.00036 0.00013 0.00149 0.00127 -0.07112 D20 3.12112 0.00034 -0.00506 -0.00437 -0.00959 3.11152 D21 3.01723 0.00076 0.00254 0.03462 0.03676 3.05399 D22 -0.07245 0.00074 -0.00265 0.02876 0.02589 -0.04655 D23 0.02545 0.00022 -0.00523 -0.00859 -0.01404 0.01141 D24 -3.13188 0.00091 -0.00958 0.01522 0.00571 -3.12617 D25 3.11657 0.00017 -0.00018 -0.00322 -0.00374 3.11283 D26 -0.04076 0.00087 -0.00454 0.02059 0.01601 -0.02475 D27 0.07278 0.00018 0.01615 -0.01835 -0.00205 0.07073 D28 -3.11780 -0.00094 -0.00115 -0.02811 -0.02906 3.13633 D29 -3.05292 -0.00054 0.02050 -0.04246 -0.02197 -3.07489 D30 0.03969 -0.00166 0.00321 -0.05221 -0.04898 -0.00929 D31 -0.12440 0.00035 -0.02187 0.05629 0.03434 -0.09006 D32 3.03464 -0.00005 -0.01809 0.00098 -0.01678 3.01786 D33 3.06787 0.00120 -0.00518 0.06588 0.06076 3.12863 D34 -0.05627 0.00080 -0.00139 0.01057 0.00963 -0.04664 D35 2.45096 0.00441 -0.03136 0.12848 0.09701 2.54797 D36 -0.02518 0.00148 -0.01339 0.06452 0.05096 0.02577 D37 -0.74377 0.00364 -0.04926 0.11888 0.06980 -0.67397 D38 3.06327 0.00071 -0.03128 0.05492 0.02374 3.08701 Item Value Threshold Converged? Maximum Force 0.042267 0.000450 NO RMS Force 0.006134 0.000300 NO Maximum Displacement 0.141339 0.001800 NO RMS Displacement 0.041072 0.001200 NO Predicted change in Energy=-4.642112D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.199432 0.018909 0.079559 2 6 0 -0.013949 -0.079558 1.531742 3 6 0 1.055665 -0.018958 2.371695 4 6 0 2.359895 0.050362 1.840619 5 6 0 2.650848 0.075624 0.440822 6 6 0 1.570306 0.115301 -0.414423 7 1 0 1.720261 0.251396 -1.478903 8 7 0 3.940556 0.149773 -0.008110 9 1 0 4.183957 -0.327858 -0.864691 10 1 0 4.679578 0.163030 0.679162 11 1 0 3.190583 0.082725 2.539605 12 1 0 0.927473 -0.060846 3.445887 13 1 0 -1.027921 -0.213645 1.888576 14 7 0 -0.608417 -1.259327 -0.571109 15 8 0 -1.789976 -1.254362 -0.343587 16 8 0 0.046135 -2.030901 -1.224930 17 1 0 -0.411707 0.833154 -0.333540 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.471076 0.000000 3 C 2.447132 1.361347 0.000000 4 C 2.787458 2.397377 1.409916 0.000000 5 C 2.478542 2.883632 2.506357 1.429938 0.000000 6 C 1.460344 2.517021 2.836430 2.390164 1.378619 7 H 2.189926 3.490129 3.916871 3.386557 2.140615 8 N 3.744439 4.249924 3.743600 2.434373 1.367620 9 H 4.109537 4.840141 4.511743 3.284654 2.053676 10 H 4.522389 4.776499 4.003815 2.596653 2.044551 11 H 3.873356 3.363205 2.143924 1.086127 2.167084 12 H 3.445079 2.133207 1.082625 2.154317 3.466851 13 H 2.198413 1.083258 2.147705 3.398425 3.963964 14 N 1.646170 2.483391 3.601080 4.042597 3.664548 15 O 2.399587 2.837481 4.122699 4.867698 4.701604 16 O 2.434525 3.377957 4.242968 4.368379 3.741218 17 H 1.098698 2.114363 3.193363 3.608532 3.248497 6 7 8 9 10 6 C 0.000000 7 H 1.083570 0.000000 8 N 2.405071 2.665196 0.000000 9 H 2.688922 2.604341 1.010498 0.000000 10 H 3.296328 3.663688 1.009292 1.694134 0.000000 11 H 3.369368 4.282371 2.656653 3.569958 2.384283 12 H 3.917430 4.997955 4.588368 5.408979 4.667245 13 H 3.487520 4.371347 5.330596 5.895523 5.846376 14 N 2.580889 2.920465 4.795382 4.890877 5.616865 15 O 3.629393 3.984722 5.909581 6.067770 6.701503 16 O 2.754306 2.841844 4.626285 4.489065 5.468793 17 H 2.109557 2.489093 4.417591 4.769717 5.234101 11 12 13 14 15 11 H 0.000000 12 H 2.442053 0.000000 13 H 4.278721 2.504423 0.000000 14 N 5.090191 4.464479 2.705454 0.000000 15 O 5.908178 4.813431 2.578055 1.203276 0.000000 16 O 5.341039 5.145329 3.761640 1.204677 2.179698 17 H 4.668468 4.108126 2.532450 2.115091 2.501490 16 17 16 O 0.000000 17 H 3.034305 0.000000 Stoichiometry C6H7N2O2(1+) Framework group C1[X(C6H7N2O2)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.611648 0.147153 0.671046 2 6 0 0.424599 1.514998 0.163034 3 6 0 -0.802372 1.902677 -0.281390 4 6 0 -1.856585 0.967784 -0.331106 5 6 0 -1.731935 -0.397354 0.075813 6 6 0 -0.521954 -0.772057 0.619995 7 1 0 -0.398894 -1.757811 1.052743 8 7 0 -2.797744 -1.251618 0.007486 9 1 0 -2.627163 -2.223001 -0.212567 10 1 0 -3.666858 -0.893581 -0.360101 11 1 0 -2.818116 1.307711 -0.704710 12 1 0 -0.977266 2.910847 -0.635059 13 1 0 1.285049 2.172851 0.145598 14 7 0 1.926840 -0.441407 -0.125034 15 8 0 2.932613 0.191650 0.063462 16 8 0 1.758612 -1.444736 -0.770230 17 1 0 1.029367 0.179644 1.686719 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5090191 1.0045072 0.7777817 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 332 symmetry adapted cartesian basis functions of A symmetry. There are 312 symmetry adapted basis functions of A symmetry. 312 basis functions, 476 primitive gaussians, 332 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 510.8520044834 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 312 RedAO= T EigKep= 2.28D-06 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Initial guess from the checkpoint file: "/scratch/webmo-1704971/384803/Gau-13905.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999998 -0.000976 0.000802 -0.001475 Ang= -0.22 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -492.535408542 A.U. after 13 cycles NFock= 13 Conv=0.74D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.002492245 -0.002053385 0.002569287 2 6 -0.001451105 -0.000023255 -0.003341505 3 6 0.007188686 0.001458690 -0.000721562 4 6 -0.004207876 0.001294583 -0.000207820 5 6 0.000898132 0.002525544 0.001690082 6 6 -0.002876936 -0.000683994 -0.000759477 7 1 -0.000313827 -0.002176605 -0.000087018 8 7 -0.000323560 -0.002656796 0.004913721 9 1 -0.000765836 0.003602120 -0.001218242 10 1 0.000630813 -0.001357120 -0.000896999 11 1 0.000350796 -0.001002693 -0.000251240 12 1 -0.000231068 0.000016972 -0.000273407 13 1 0.000187368 -0.000246431 0.000149581 14 7 -0.003932756 -0.002258478 -0.007091072 15 8 0.003796038 -0.000348584 0.001129265 16 8 -0.001588899 0.003373885 0.004214193 17 1 0.000147784 0.000535548 0.000182211 ------------------------------------------------------------------- Cartesian Forces: Max 0.007188686 RMS 0.002416288 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005560735 RMS 0.001375606 Search for a local minimum. Step number 6 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -4.96D-03 DEPred=-4.64D-03 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 2.66D-01 DXNew= 7.1352D-01 7.9697D-01 Trust test= 1.07D+00 RLast= 2.66D-01 DXMaxT set to 7.14D-01 ITU= 1 0 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00325 0.00396 0.01207 0.01426 Eigenvalues --- 0.01587 0.01742 0.02671 0.02843 0.02852 Eigenvalues --- 0.03260 0.03985 0.05364 0.06738 0.07290 Eigenvalues --- 0.15196 0.15943 0.15991 0.15999 0.16019 Eigenvalues --- 0.16047 0.16707 0.19174 0.20682 0.22011 Eigenvalues --- 0.23438 0.24433 0.25332 0.26539 0.27880 Eigenvalues --- 0.30739 0.31991 0.33215 0.33239 0.33315 Eigenvalues --- 0.34605 0.39161 0.44336 0.44539 0.49880 Eigenvalues --- 0.51382 0.54558 0.58013 0.93979 0.94954 RFO step: Lambda=-2.97512438D-03 EMin= 2.30498060D-03 Quartic linear search produced a step of 0.10777. Iteration 1 RMS(Cart)= 0.06470679 RMS(Int)= 0.00474845 Iteration 2 RMS(Cart)= 0.00453270 RMS(Int)= 0.00043511 Iteration 3 RMS(Cart)= 0.00005587 RMS(Int)= 0.00043164 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00043164 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77993 -0.00199 -0.00056 -0.01528 -0.01582 2.76411 R2 2.75965 -0.00176 0.00015 -0.02021 -0.02013 2.73952 R3 3.11081 0.00094 0.00012 0.03569 0.03580 3.14661 R4 2.07624 0.00025 0.00013 0.00188 0.00202 2.07825 R5 2.57257 0.00235 -0.00131 0.00889 0.00768 2.58025 R6 2.04706 -0.00010 0.00003 -0.00067 -0.00064 2.04642 R7 2.66435 -0.00556 -0.00188 -0.01056 -0.01237 2.65198 R8 2.04586 -0.00024 -0.00000 -0.00110 -0.00110 2.04476 R9 2.70219 -0.00296 -0.00207 0.00488 0.00279 2.70499 R10 2.05248 0.00008 0.00006 -0.00063 -0.00057 2.05191 R11 2.60521 0.00225 -0.01157 0.00952 -0.00214 2.60307 R12 2.58443 -0.00137 -0.00268 -0.00759 -0.01028 2.57415 R13 2.04765 -0.00023 -0.00034 -0.00043 -0.00077 2.04689 R14 1.90956 -0.00085 -0.00003 -0.00288 -0.00292 1.90665 R15 1.90729 -0.00017 0.00026 -0.00191 -0.00165 1.90564 R16 2.27386 -0.00352 0.00005 -0.00500 -0.00495 2.26892 R17 2.27651 -0.00531 -0.00043 -0.01031 -0.01074 2.26577 A1 2.06520 -0.00080 0.00051 0.01005 0.01011 2.07531 A2 1.84110 0.00070 0.00141 0.00259 0.00380 1.84490 A3 1.91780 0.00013 -0.00104 -0.00756 -0.00852 1.90929 A4 1.95868 0.00057 -0.00041 0.01626 0.01572 1.97440 A5 1.92416 0.00007 -0.00201 -0.00131 -0.00308 1.92108 A6 1.72528 -0.00060 0.00194 -0.02623 -0.02430 1.70099 A7 2.08533 0.00017 -0.00143 -0.00181 -0.00344 2.08189 A8 2.05922 0.00012 0.00149 0.00204 0.00361 2.06283 A9 2.13852 -0.00030 0.00004 -0.00028 -0.00016 2.13836 A10 2.09046 0.00046 -0.00104 -0.00073 -0.00191 2.08855 A11 2.11465 -0.00051 -0.00010 -0.00009 -0.00014 2.11451 A12 2.07736 0.00004 0.00118 0.00040 0.00163 2.07899 A13 2.16256 0.00013 0.00033 -0.00130 -0.00125 2.16130 A14 2.05617 0.00032 0.00037 0.00200 0.00248 2.05865 A15 2.06445 -0.00046 -0.00070 -0.00073 -0.00133 2.06312 A16 2.03568 0.00058 0.00201 0.00121 0.00248 2.03816 A17 2.11084 -0.00189 0.00057 -0.01632 -0.01586 2.09498 A18 2.13404 0.00133 -0.00275 0.01837 0.01554 2.14959 A19 2.12236 -0.00050 -0.00015 -0.00268 -0.00394 2.11842 A20 2.06066 -0.00012 0.00152 -0.00456 -0.00344 2.05722 A21 2.09969 0.00063 -0.00141 0.00923 0.00743 2.10712 A22 2.07120 0.00026 0.00129 0.01805 0.01756 2.08876 A23 2.05747 0.00157 0.00037 0.02256 0.02114 2.07862 A24 1.99003 -0.00044 0.00118 0.01538 0.01453 2.00456 A25 1.98662 -0.00003 -0.00093 -0.00660 -0.00791 1.97872 A26 2.03220 -0.00140 -0.00335 -0.00152 -0.00524 2.02696 A27 2.26374 0.00150 0.00440 0.00968 0.01370 2.27744 D1 0.05029 -0.00028 0.00324 0.02809 0.03141 0.08170 D2 -3.07556 -0.00023 -0.00037 0.03114 0.03084 -3.04472 D3 2.25865 0.00052 0.00428 0.05992 0.06423 2.32288 D4 -0.86721 0.00057 0.00066 0.06298 0.06367 -0.80354 D5 -2.18035 0.00020 0.00671 0.02846 0.03522 -2.14513 D6 0.97698 0.00025 0.00310 0.03151 0.03466 1.01164 D7 0.03408 -0.00006 -0.00524 -0.07004 -0.07533 -0.04125 D8 -3.07457 -0.00042 0.00013 -0.13955 -0.13938 3.06924 D9 -2.11663 -0.00091 -0.00728 -0.09700 -0.10440 -2.22102 D10 1.05792 -0.00127 -0.00191 -0.16651 -0.16845 0.88946 D11 2.26171 -0.00052 -0.00826 -0.07333 -0.08167 2.18005 D12 -0.84693 -0.00088 -0.00290 -0.14284 -0.14572 -0.99265 D13 1.05256 -0.00111 -0.00096 -0.05573 -0.05658 0.99599 D14 -2.12323 0.00097 0.00163 -0.01251 -0.01078 -2.13401 D15 -2.95866 -0.00120 0.00049 -0.02926 -0.02881 -2.98747 D16 0.14873 0.00088 0.00307 0.01396 0.01699 0.16572 D17 -0.93008 -0.00123 -0.00093 -0.03862 -0.03962 -0.96969 D18 2.17731 0.00085 0.00165 0.00460 0.00619 2.18350 D19 -0.07112 0.00002 0.00014 -0.00202 -0.00173 -0.07285 D20 3.11152 0.00021 -0.00103 0.01004 0.00902 3.12055 D21 3.05399 -0.00003 0.00396 -0.00520 -0.00110 3.05288 D22 -0.04655 0.00016 0.00279 0.00686 0.00965 -0.03690 D23 0.01141 0.00036 -0.00151 0.01477 0.01319 0.02460 D24 -3.12617 0.00047 0.00062 0.02536 0.02580 -3.10037 D25 3.11283 0.00015 -0.00040 0.00295 0.00261 3.11544 D26 -0.02475 0.00027 0.00173 0.01355 0.01523 -0.00953 D27 0.07073 -0.00060 -0.00022 -0.05395 -0.05420 0.01653 D28 3.13633 -0.00027 -0.00313 -0.00597 -0.00958 3.12674 D29 -3.07489 -0.00072 -0.00237 -0.06458 -0.06684 3.14146 D30 -0.00929 -0.00039 -0.00528 -0.01660 -0.02222 -0.03151 D31 -0.09006 0.00038 0.00370 0.08019 0.08374 -0.00632 D32 3.01786 0.00074 -0.00181 0.15097 0.14940 -3.11592 D33 3.12863 0.00020 0.00655 0.03317 0.03910 -3.11546 D34 -0.04664 0.00056 0.00104 0.10395 0.10476 0.05812 D35 2.54797 0.00311 0.01045 0.18235 0.19324 2.74121 D36 0.02577 0.00093 0.00549 0.08286 0.08795 0.11372 D37 -0.67397 0.00342 0.00752 0.23221 0.24013 -0.43385 D38 3.08701 0.00123 0.00256 0.13271 0.13484 -3.06134 Item Value Threshold Converged? Maximum Force 0.005561 0.000450 NO RMS Force 0.001376 0.000300 NO Maximum Displacement 0.361373 0.001800 NO RMS Displacement 0.066684 0.001200 NO Predicted change in Energy=-2.070475D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.222564 -0.000076 0.079831 2 6 0 -0.003793 -0.090093 1.522108 3 6 0 1.062518 -0.013982 2.371538 4 6 0 2.362851 0.060405 1.849002 5 6 0 2.658547 0.091474 0.448805 6 6 0 1.584347 0.064670 -0.413082 7 1 0 1.735278 0.061789 -1.485676 8 7 0 3.950509 0.181845 0.026662 9 1 0 4.197234 -0.136628 -0.898374 10 1 0 4.693467 0.126245 0.706243 11 1 0 3.192411 0.080478 2.549320 12 1 0 0.927859 -0.057688 3.444277 13 1 0 -1.018728 -0.229887 1.872930 14 7 0 -0.658073 -1.242787 -0.593044 15 8 0 -1.826426 -1.201127 -0.319554 16 8 0 -0.040303 -2.031784 -1.251397 17 1 0 -0.367544 0.831967 -0.331216 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.462704 0.000000 3 C 2.440827 1.365410 0.000000 4 C 2.777491 2.393850 1.403369 0.000000 5 C 2.465469 2.876282 2.501066 1.431417 0.000000 6 C 1.449693 2.508207 2.834184 2.392303 1.377487 7 H 2.177830 3.477672 3.916178 3.393219 2.143717 8 N 3.732761 4.236368 3.725223 2.419985 1.362182 9 H 4.095551 4.848662 4.531425 3.309359 2.057785 10 H 4.516340 4.772494 3.997082 2.596537 2.051435 11 H 3.863270 3.361544 2.139386 1.085825 2.167325 12 H 3.438060 2.136295 1.082041 2.148965 3.462713 13 H 2.192902 1.082918 2.151002 3.394101 3.956483 14 N 1.665116 2.496127 3.641310 4.097302 3.723663 15 O 2.408399 2.819238 4.122776 4.883046 4.730345 16 O 2.443175 3.385827 4.291083 4.445772 3.831801 17 H 1.099765 2.101742 3.172631 3.578229 3.211540 6 7 8 9 10 6 C 0.000000 7 H 1.083165 0.000000 8 N 2.409529 2.684927 0.000000 9 H 2.665184 2.538803 1.008955 0.000000 10 H 3.305043 3.682330 1.008419 1.700043 0.000000 11 H 3.370748 4.290079 2.636055 3.597693 2.377434 12 H 3.914737 4.997063 4.568794 5.436328 4.659449 13 H 3.476869 4.353144 5.317100 5.907206 5.840990 14 N 2.601975 2.868247 4.863398 4.989070 5.674626 15 O 3.639280 3.954811 5.950248 6.144320 6.732249 16 O 2.781614 2.755109 4.739217 4.655423 5.558599 17 H 2.098887 2.519487 4.381361 4.700750 5.214231 11 12 13 14 15 11 H 0.000000 12 H 2.438901 0.000000 13 H 4.276391 2.507585 0.000000 14 N 5.143122 4.496620 2.690179 0.000000 15 O 5.921289 4.802078 2.530349 1.200659 0.000000 16 O 5.418260 5.184953 3.737053 1.198993 2.179118 17 H 4.640636 4.089486 2.531764 2.111295 2.502387 16 17 16 O 0.000000 17 H 3.025705 0.000000 Stoichiometry C6H7N2O2(1+) Framework group C1[X(C6H7N2O2)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.590168 0.126608 0.640662 2 6 0 0.407330 1.494712 0.156550 3 6 0 -0.827197 1.892938 -0.269716 4 6 0 -1.877659 0.963739 -0.320325 5 6 0 -1.751495 -0.404441 0.081074 6 6 0 -0.521516 -0.800228 0.558544 7 1 0 -0.348125 -1.826701 0.857769 8 7 0 -2.828272 -1.236199 0.015742 9 1 0 -2.686367 -2.233349 -0.043778 10 1 0 -3.680052 -0.903212 -0.409111 11 1 0 -2.837336 1.300679 -0.700469 12 1 0 -1.000928 2.903378 -0.615609 13 1 0 1.269016 2.150359 0.138249 14 7 0 1.967257 -0.435978 -0.107493 15 8 0 2.933973 0.245344 0.099489 16 8 0 1.842000 -1.430083 -0.766013 17 1 0 0.985334 0.152034 1.666664 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5540007 0.9856777 0.7657757 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 332 symmetry adapted cartesian basis functions of A symmetry. There are 312 symmetry adapted basis functions of A symmetry. 312 basis functions, 476 primitive gaussians, 332 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 510.3523523790 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 312 RedAO= T EigKep= 2.25D-06 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Initial guess from the checkpoint file: "/scratch/webmo-1704971/384803/Gau-13905.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999985 -0.002964 0.002056 -0.004027 Ang= -0.62 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -492.537363777 A.U. after 13 cycles NFock= 13 Conv=0.68D-08 -V/T= 2.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.003587743 -0.003752309 0.000147336 2 6 -0.000913069 0.000801526 0.000151472 3 6 0.003792747 0.000298220 -0.001027731 4 6 -0.002404796 0.002123928 -0.001350481 5 6 0.003655019 0.001145300 0.003908709 6 6 -0.000248864 -0.004217953 -0.003642099 7 1 -0.000019993 0.001353608 -0.000239977 8 7 -0.000586035 -0.001989625 0.002735032 9 1 -0.000562005 0.002250120 -0.000771342 10 1 0.000229205 -0.000471811 -0.000571909 11 1 0.000367818 -0.000774014 -0.000172772 12 1 -0.000469667 0.000010326 0.000089299 13 1 0.000037685 0.000747094 0.000299196 14 7 0.000682180 0.000473115 0.002925752 15 8 0.000490898 -0.000213494 -0.001248999 16 8 -0.000165784 0.000843670 -0.001334602 17 1 -0.000297595 0.001372299 0.000103115 ------------------------------------------------------------------- Cartesian Forces: Max 0.004217953 RMS 0.001741516 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003942328 RMS 0.000965237 Search for a local minimum. Step number 7 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 6 7 DE= -1.96D-03 DEPred=-2.07D-03 R= 9.44D-01 TightC=F SS= 1.41D+00 RLast= 5.37D-01 DXNew= 1.2000D+00 1.6106D+00 Trust test= 9.44D-01 RLast= 5.37D-01 DXMaxT set to 1.20D+00 ITU= 1 1 0 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00216 0.00354 0.00551 0.00852 0.01447 Eigenvalues --- 0.01587 0.01726 0.02680 0.02792 0.02848 Eigenvalues --- 0.02895 0.03798 0.05308 0.07067 0.07444 Eigenvalues --- 0.15399 0.15939 0.15979 0.15994 0.16012 Eigenvalues --- 0.16044 0.17509 0.19356 0.21009 0.22021 Eigenvalues --- 0.23568 0.24500 0.25414 0.26536 0.27924 Eigenvalues --- 0.30763 0.32013 0.33215 0.33240 0.33317 Eigenvalues --- 0.34601 0.39152 0.44302 0.44540 0.48801 Eigenvalues --- 0.51307 0.54582 0.57334 0.93584 0.94971 RFO step: Lambda=-1.67690557D-03 EMin= 2.15752296D-03 Quartic linear search produced a step of 0.26512. Iteration 1 RMS(Cart)= 0.06042292 RMS(Int)= 0.00655781 Iteration 2 RMS(Cart)= 0.00655350 RMS(Int)= 0.00085154 Iteration 3 RMS(Cart)= 0.00011746 RMS(Int)= 0.00084261 Iteration 4 RMS(Cart)= 0.00000014 RMS(Int)= 0.00084261 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76411 0.00031 -0.00419 -0.00603 -0.01010 2.75401 R2 2.73952 0.00267 -0.00534 0.00187 -0.00325 2.73628 R3 3.14661 -0.00149 0.00949 0.01356 0.02305 3.16966 R4 2.07825 0.00116 0.00053 0.00469 0.00523 2.08348 R5 2.58025 0.00102 0.00204 0.00546 0.00738 2.58764 R6 2.04642 -0.00003 -0.00017 -0.00072 -0.00089 2.04553 R7 2.65198 -0.00226 -0.00328 -0.00919 -0.01270 2.63928 R8 2.04476 0.00015 -0.00029 -0.00032 -0.00061 2.04415 R9 2.70499 -0.00247 0.00074 -0.00235 -0.00174 2.70325 R10 2.05191 0.00016 -0.00015 -0.00012 -0.00027 2.05164 R11 2.60307 0.00394 -0.00057 0.00754 0.00708 2.61016 R12 2.57415 -0.00132 -0.00272 -0.00880 -0.01152 2.56263 R13 2.04689 0.00023 -0.00020 0.00019 -0.00001 2.04688 R14 1.90665 -0.00014 -0.00077 -0.00169 -0.00246 1.90418 R15 1.90564 -0.00019 -0.00044 -0.00136 -0.00180 1.90384 R16 2.26892 -0.00077 -0.00131 -0.00333 -0.00464 2.26427 R17 2.26577 0.00009 -0.00285 -0.00499 -0.00784 2.25793 A1 2.07531 -0.00083 0.00268 0.00391 0.00654 2.08185 A2 1.84490 0.00218 0.00101 0.01687 0.01748 1.86238 A3 1.90929 -0.00051 -0.00226 -0.01281 -0.01496 1.89433 A4 1.97440 -0.00100 0.00417 0.00175 0.00548 1.97988 A5 1.92108 0.00031 -0.00082 -0.00247 -0.00323 1.91785 A6 1.70099 0.00006 -0.00644 -0.00989 -0.01618 1.68480 A7 2.08189 -0.00014 -0.00091 -0.00356 -0.00455 2.07734 A8 2.06283 0.00037 0.00096 0.00481 0.00575 2.06858 A9 2.13836 -0.00022 -0.00004 -0.00103 -0.00109 2.13727 A10 2.08855 0.00107 -0.00051 0.00266 0.00178 2.09033 A11 2.11451 -0.00101 -0.00004 -0.00518 -0.00504 2.10947 A12 2.07899 -0.00006 0.00043 0.00290 0.00352 2.08250 A13 2.16130 0.00074 -0.00033 0.00218 0.00144 2.16274 A14 2.05865 -0.00002 0.00066 0.00239 0.00324 2.06189 A15 2.06312 -0.00072 -0.00035 -0.00463 -0.00480 2.05832 A16 2.03816 0.00000 0.00066 -0.00038 0.00011 2.03827 A17 2.09498 -0.00032 -0.00421 -0.00749 -0.01179 2.08319 A18 2.14959 0.00031 0.00412 0.00797 0.01201 2.16160 A19 2.11842 -0.00081 -0.00104 -0.00471 -0.00814 2.11028 A20 2.05722 0.00041 -0.00091 0.00250 -0.00122 2.05600 A21 2.10712 0.00043 0.00197 0.00627 0.00534 2.11246 A22 2.08876 -0.00019 0.00466 0.01266 0.01409 2.10285 A23 2.07862 0.00097 0.00561 0.02148 0.02385 2.10247 A24 2.00456 -0.00003 0.00385 0.01346 0.01386 2.01842 A25 1.97872 0.00121 -0.00210 -0.00036 -0.00263 1.97609 A26 2.02696 -0.00065 -0.00139 -0.00469 -0.00625 2.02071 A27 2.27744 -0.00054 0.00363 0.00545 0.00891 2.28635 D1 0.08170 -0.00040 0.00833 0.01330 0.02176 0.10346 D2 -3.04472 -0.00052 0.00818 -0.00296 0.00534 -3.03938 D3 2.32288 -0.00044 0.01703 0.03450 0.05165 2.37453 D4 -0.80354 -0.00056 0.01688 0.01824 0.03523 -0.76831 D5 -2.14513 0.00037 0.00934 0.02584 0.03515 -2.10998 D6 1.01164 0.00025 0.00919 0.00958 0.01873 1.03037 D7 -0.04125 0.00023 -0.01997 -0.05101 -0.07095 -0.11220 D8 3.06924 0.00118 -0.03695 0.09766 0.06034 3.12957 D9 -2.22102 -0.00122 -0.02768 -0.08085 -0.10838 -2.32940 D10 0.88946 -0.00027 -0.04466 0.06783 0.02291 0.91238 D11 2.18005 -0.00094 -0.02165 -0.06844 -0.08988 2.09016 D12 -0.99265 0.00001 -0.03863 0.08024 0.04141 -0.95125 D13 0.99599 0.00060 -0.01500 -0.09565 -0.11077 0.88522 D14 -2.13401 -0.00104 -0.00286 -0.12836 -0.13133 -2.26534 D15 -2.98747 0.00053 -0.00764 -0.07524 -0.08277 -3.07024 D16 0.16572 -0.00111 0.00450 -0.10795 -0.10333 0.06238 D17 -0.96969 0.00056 -0.01050 -0.08275 -0.09324 -1.06294 D18 2.18350 -0.00108 0.00164 -0.11546 -0.11381 2.06969 D19 -0.07285 0.00016 -0.00046 0.00993 0.00972 -0.06313 D20 3.12055 0.00008 0.00239 0.00097 0.00346 3.12401 D21 3.05288 0.00029 -0.00029 0.02698 0.02687 3.07975 D22 -0.03690 0.00021 0.00256 0.01803 0.02061 -0.01629 D23 0.02460 0.00012 0.00350 0.00194 0.00539 0.02999 D24 -3.10037 0.00021 0.00684 0.00617 0.01280 -3.08757 D25 3.11544 0.00016 0.00069 0.01046 0.01130 3.12674 D26 -0.00953 0.00025 0.00404 0.01470 0.01870 0.00918 D27 0.01653 -0.00025 -0.01437 -0.03762 -0.05219 -0.03566 D28 3.12674 -0.00054 -0.00254 -0.03402 -0.03703 3.08972 D29 3.14146 -0.00034 -0.01772 -0.04180 -0.05952 3.08195 D30 -0.03151 -0.00063 -0.00589 -0.03820 -0.04435 -0.07586 D31 -0.00632 0.00008 0.02220 0.06083 0.08285 0.07654 D32 -3.11592 -0.00090 0.03961 -0.09200 -0.05257 3.11469 D33 -3.11546 0.00039 0.01037 0.05742 0.06742 -3.04804 D34 0.05812 -0.00058 0.02778 -0.09541 -0.06801 -0.00988 D35 2.74121 0.00219 0.05123 0.17722 0.22900 2.97022 D36 0.11372 0.00060 0.02332 0.07136 0.09418 0.20790 D37 -0.43385 0.00187 0.06366 0.18088 0.24504 -0.18880 D38 -3.06134 0.00029 0.03575 0.07501 0.11021 -2.95112 Item Value Threshold Converged? Maximum Force 0.003942 0.000450 NO RMS Force 0.000965 0.000300 NO Maximum Displacement 0.348693 0.001800 NO RMS Displacement 0.063810 0.001200 NO Predicted change in Energy=-1.129521D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.240510 -0.046848 0.080042 2 6 0 0.002126 -0.092782 1.517037 3 6 0 1.068742 0.000069 2.370700 4 6 0 2.365680 0.060114 1.855944 5 6 0 2.670189 0.066425 0.458247 6 6 0 1.602304 -0.034921 -0.411902 7 1 0 1.751788 -0.012073 -1.484454 8 7 0 3.960582 0.188215 0.059481 9 1 0 4.212680 0.047892 -0.905981 10 1 0 4.711668 0.094383 0.724355 11 1 0 3.194320 0.081727 2.557084 12 1 0 0.924473 -0.014447 3.442656 13 1 0 -1.016078 -0.198280 1.868919 14 7 0 -0.705596 -1.250925 -0.604400 15 8 0 -1.850502 -1.208873 -0.253531 16 8 0 -0.142457 -1.990569 -1.355034 17 1 0 -0.317713 0.805713 -0.340791 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.457359 0.000000 3 C 2.436244 1.369318 0.000000 4 C 2.771573 2.392619 1.396649 0.000000 5 C 2.461546 2.874882 2.495298 1.430497 0.000000 6 C 1.447975 2.506935 2.833511 2.394765 1.381235 7 H 2.175503 3.475166 3.915215 3.397106 2.150281 8 N 3.727548 4.227625 3.706734 2.405702 1.356083 9 H 4.093818 4.859997 4.541285 3.322617 2.059305 10 H 4.519550 4.779452 3.998782 2.604865 2.058939 11 H 3.857105 3.361883 2.135296 1.085684 2.163345 12 H 3.431622 2.136555 1.081718 2.144829 3.458433 13 H 2.191353 1.082446 2.153508 3.391640 3.955834 14 N 1.677313 2.518464 3.682999 4.147873 3.776315 15 O 2.415348 2.795139 4.107324 4.882254 4.750754 16 O 2.446253 3.445474 4.394398 4.561406 3.928128 17 H 1.102530 2.088328 3.150159 3.547134 3.180026 6 7 8 9 10 6 C 0.000000 7 H 1.083160 0.000000 8 N 2.415257 2.702337 0.000000 9 H 2.658013 2.528679 1.007651 0.000000 10 H 3.312996 3.694734 1.007467 1.705622 0.000000 11 H 3.370904 4.292286 2.614673 3.609850 2.379369 12 H 3.913756 4.996085 4.550264 5.452232 4.663029 13 H 3.476313 4.352110 5.309481 5.924574 5.848311 14 N 2.615745 2.889287 4.927990 5.095813 5.737786 15 O 3.650358 3.990488 5.984859 6.226341 6.761420 16 O 2.785363 2.742144 4.856221 4.829512 5.677447 17 H 2.097185 2.501914 4.341121 4.627979 5.189912 11 12 13 14 15 11 H 0.000000 12 H 2.438379 0.000000 13 H 4.275444 2.505231 0.000000 14 N 5.194255 4.534828 2.705877 0.000000 15 O 5.917384 4.773776 2.494465 1.198202 0.000000 16 O 5.543749 5.297284 3.790697 1.194843 2.177562 17 H 4.610446 4.065730 2.525576 2.109432 2.532906 16 17 16 O 0.000000 17 H 2.979697 0.000000 Stoichiometry C6H7N2O2(1+) Framework group C1[X(C6H7N2O2)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.576195 0.109726 0.597429 2 6 0 0.381520 1.487990 0.165705 3 6 0 -0.863371 1.886954 -0.241852 4 6 0 -1.902173 0.955888 -0.309941 5 6 0 -1.766601 -0.419643 0.058647 6 6 0 -0.513063 -0.834867 0.463667 7 1 0 -0.338512 -1.855535 0.781479 8 7 0 -2.852857 -1.230186 0.013605 9 1 0 -2.752155 -2.226577 0.125069 10 1 0 -3.699007 -0.925513 -0.440483 11 1 0 -2.864874 1.289395 -0.685025 12 1 0 -1.045040 2.906936 -0.552894 13 1 0 1.230562 2.159241 0.181114 14 7 0 2.006260 -0.417470 -0.102826 15 8 0 2.924434 0.331033 0.077138 16 8 0 1.947957 -1.461929 -0.680195 17 1 0 0.941037 0.116520 1.637822 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5841141 0.9710186 0.7496729 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 332 symmetry adapted cartesian basis functions of A symmetry. There are 312 symmetry adapted basis functions of A symmetry. 312 basis functions, 476 primitive gaussians, 332 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 509.4288824640 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 312 RedAO= T EigKep= 2.37D-06 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Initial guess from the checkpoint file: "/scratch/webmo-1704971/384803/Gau-13905.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999981 0.000078 0.002266 -0.005679 Ang= 0.70 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -492.538093736 A.U. after 13 cycles NFock= 13 Conv=0.99D-08 -V/T= 2.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.005868562 -0.004926201 -0.001105871 2 6 0.001372856 0.001461338 0.002274900 3 6 -0.001393789 -0.000459425 -0.000548908 4 6 0.000487731 -0.000758596 -0.001455963 5 6 0.001125820 -0.001077618 0.003303277 6 6 0.001430118 0.004757724 -0.002431521 7 1 0.000564951 -0.002249628 -0.000150186 8 7 0.000638061 -0.000873988 -0.000777070 9 1 -0.000339045 0.000262854 -0.000504557 10 1 -0.000096381 0.000488230 0.000163228 11 1 0.000190976 0.000522236 0.000146539 12 1 -0.000290137 0.000085578 0.000379939 13 1 -0.000092337 -0.000234118 0.000106830 14 7 0.003391277 0.005614225 0.004997260 15 8 -0.002553650 -0.001063438 -0.000675310 16 8 0.001066245 -0.002350448 -0.003503619 17 1 0.000365868 0.000801272 -0.000218969 ------------------------------------------------------------------- Cartesian Forces: Max 0.005868562 RMS 0.002090319 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004158033 RMS 0.000970847 Search for a local minimum. Step number 8 out of a maximum of 92 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 7 8 DE= -7.30D-04 DEPred=-1.13D-03 R= 6.46D-01 TightC=F SS= 1.41D+00 RLast= 5.22D-01 DXNew= 2.0182D+00 1.5672D+00 Trust test= 6.46D-01 RLast= 5.22D-01 DXMaxT set to 1.57D+00 ITU= 1 1 1 0 -1 1 1 0 Eigenvalues --- 0.00185 0.00495 0.00645 0.01078 0.01491 Eigenvalues --- 0.01601 0.01739 0.02435 0.02686 0.02846 Eigenvalues --- 0.02909 0.03605 0.05239 0.07020 0.07361 Eigenvalues --- 0.14535 0.15907 0.15963 0.15994 0.16020 Eigenvalues --- 0.16042 0.16942 0.19725 0.20916 0.22010 Eigenvalues --- 0.23457 0.24557 0.25342 0.26625 0.27952 Eigenvalues --- 0.30769 0.31965 0.33216 0.33239 0.33317 Eigenvalues --- 0.34602 0.38317 0.44314 0.44528 0.49206 Eigenvalues --- 0.51293 0.54501 0.57463 0.94067 0.95491 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 RFO step: Lambda=-1.09264263D-03. DidBck=F Rises=F RFO-DIIS coefs: 1.12380 -0.12380 Iteration 1 RMS(Cart)= 0.04570283 RMS(Int)= 0.00241929 Iteration 2 RMS(Cart)= 0.00233965 RMS(Int)= 0.00067853 Iteration 3 RMS(Cart)= 0.00000553 RMS(Int)= 0.00067852 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00067852 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75401 0.00157 -0.00125 0.00697 0.00574 2.75975 R2 2.73628 0.00305 -0.00040 0.02900 0.02898 2.76525 R3 3.16966 -0.00299 0.00285 -0.02158 -0.01872 3.15094 R4 2.08348 0.00052 0.00065 0.00473 0.00538 2.08886 R5 2.58764 -0.00079 0.00091 -0.00336 -0.00281 2.58483 R6 2.04553 0.00014 -0.00011 0.00214 0.00203 2.04756 R7 2.63928 0.00130 -0.00157 -0.00933 -0.01127 2.62801 R8 2.04415 0.00041 -0.00008 0.00306 0.00299 2.04714 R9 2.70325 -0.00071 -0.00022 -0.01436 -0.01462 2.68863 R10 2.05164 0.00025 -0.00003 0.00235 0.00232 2.05396 R11 2.61016 0.00136 0.00088 0.01038 0.01161 2.62177 R12 2.56263 0.00051 -0.00143 -0.00424 -0.00567 2.55696 R13 2.04688 0.00018 -0.00000 0.00084 0.00084 2.04771 R14 1.90418 0.00036 -0.00030 0.00116 0.00085 1.90504 R15 1.90384 -0.00001 -0.00022 0.00088 0.00066 1.90449 R16 2.26427 0.00221 -0.00057 0.00273 0.00215 2.26643 R17 2.25793 0.00416 -0.00097 0.00371 0.00273 2.26066 A1 2.08185 -0.00082 0.00081 -0.01001 -0.00876 2.07309 A2 1.86238 0.00192 0.00216 0.02510 0.02687 1.88925 A3 1.89433 0.00007 -0.00185 -0.00744 -0.00965 1.88467 A4 1.97988 -0.00106 0.00068 -0.00620 -0.00572 1.97415 A5 1.91785 0.00005 -0.00040 -0.01075 -0.01145 1.90640 A6 1.68480 0.00007 -0.00200 0.01428 0.01242 1.69722 A7 2.07734 0.00026 -0.00056 0.00387 0.00333 2.08068 A8 2.06858 -0.00006 0.00071 0.00152 0.00221 2.07078 A9 2.13727 -0.00020 -0.00014 -0.00539 -0.00555 2.13172 A10 2.09033 0.00044 0.00022 0.00645 0.00630 2.09662 A11 2.10947 -0.00045 -0.00062 -0.00877 -0.00922 2.10025 A12 2.08250 0.00001 0.00044 0.00248 0.00310 2.08560 A13 2.16274 0.00028 0.00018 0.00249 0.00265 2.16539 A14 2.06189 -0.00011 0.00040 0.00157 0.00199 2.06387 A15 2.05832 -0.00016 -0.00059 -0.00409 -0.00467 2.05365 A16 2.03827 0.00006 0.00001 0.00490 0.00555 2.04382 A17 2.08319 0.00152 -0.00146 0.00813 0.00617 2.08937 A18 2.16160 -0.00159 0.00149 -0.01346 -0.01244 2.14916 A19 2.11028 -0.00017 -0.00101 -0.00277 -0.00576 2.10452 A20 2.05600 0.00061 -0.00015 0.01307 0.00919 2.06519 A21 2.11246 -0.00034 0.00066 0.00340 0.00038 2.11284 A22 2.10285 -0.00038 0.00174 0.00261 0.00345 2.10629 A23 2.10247 0.00016 0.00295 0.00717 0.00922 2.11169 A24 2.01842 0.00039 0.00172 0.00498 0.00574 2.02417 A25 1.97609 0.00205 -0.00033 0.01061 0.01012 1.98621 A26 2.02071 -0.00014 -0.00077 -0.01022 -0.01115 2.00955 A27 2.28635 -0.00192 0.00110 -0.00065 0.00030 2.28665 D1 0.10346 -0.00036 0.00269 -0.03667 -0.03390 0.06956 D2 -3.03938 -0.00014 0.00066 -0.03818 -0.03734 -3.07672 D3 2.37453 -0.00071 0.00639 -0.02947 -0.02314 2.35139 D4 -0.76831 -0.00048 0.00436 -0.03098 -0.02658 -0.79489 D5 -2.10998 0.00019 0.00435 -0.00592 -0.00185 -2.11183 D6 1.03037 0.00041 0.00232 -0.00743 -0.00529 1.02507 D7 -0.11220 0.00075 -0.00878 0.06002 0.05099 -0.06121 D8 3.12957 -0.00038 0.00747 -0.09404 -0.08708 3.04249 D9 -2.32940 -0.00024 -0.01342 0.03844 0.02507 -2.30432 D10 0.91238 -0.00137 0.00284 -0.11562 -0.11300 0.79938 D11 2.09016 0.00019 -0.01113 0.03046 0.01945 2.10961 D12 -0.95125 -0.00094 0.00513 -0.12360 -0.11863 -1.06987 D13 0.88522 0.00058 -0.01371 -0.08246 -0.09627 0.78895 D14 -2.26534 -0.00039 -0.01626 -0.10851 -0.12486 -2.39020 D15 -3.07024 0.00027 -0.01025 -0.07914 -0.08915 3.12379 D16 0.06238 -0.00070 -0.01279 -0.10519 -0.11775 -0.05536 D17 -1.06294 0.00001 -0.01154 -0.08582 -0.09750 -1.16044 D18 2.06969 -0.00095 -0.01409 -0.11187 -0.12610 1.94360 D19 -0.06313 -0.00009 0.00120 0.00637 0.00772 -0.05541 D20 3.12401 -0.00003 0.00043 0.00239 0.00295 3.12696 D21 3.07975 -0.00032 0.00333 0.00795 0.01129 3.09104 D22 -0.01629 -0.00026 0.00255 0.00396 0.00652 -0.00977 D23 0.02999 0.00013 0.00067 0.00187 0.00264 0.03262 D24 -3.08757 -0.00009 0.00158 0.00300 0.00454 -3.08304 D25 3.12674 0.00006 0.00140 0.00549 0.00704 3.13378 D26 0.00918 -0.00016 0.00232 0.00663 0.00894 0.01812 D27 -0.03566 0.00022 -0.00646 0.01958 0.01309 -0.02257 D28 3.08972 0.00002 -0.00458 -0.00834 -0.01327 3.07645 D29 3.08195 0.00044 -0.00737 0.01852 0.01128 3.09323 D30 -0.07586 0.00024 -0.00549 -0.00940 -0.01508 -0.09094 D31 0.07654 -0.00062 0.01026 -0.04960 -0.03937 0.03717 D32 3.11469 0.00060 -0.00651 0.11000 0.10300 -3.06549 D33 -3.04804 -0.00045 0.00835 -0.02053 -0.01223 -3.06027 D34 -0.00988 0.00078 -0.00842 0.13907 0.13015 0.12026 D35 2.97022 0.00036 0.02835 0.05415 0.08262 3.05284 D36 0.20790 -0.00026 0.01166 0.00785 0.01939 0.22729 D37 -0.18880 0.00017 0.03033 0.02434 0.05479 -0.13401 D38 -2.95112 -0.00046 0.01364 -0.02196 -0.00844 -2.95957 Item Value Threshold Converged? Maximum Force 0.004158 0.000450 NO RMS Force 0.000971 0.000300 NO Maximum Displacement 0.191144 0.001800 NO RMS Displacement 0.045594 0.001200 NO Predicted change in Energy=-6.369230D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.226155 -0.050498 0.082041 2 6 0 -0.001341 -0.073487 1.524428 3 6 0 1.069759 0.013432 2.370687 4 6 0 2.362128 0.055739 1.858838 5 6 0 2.669681 0.052602 0.469719 6 6 0 1.602666 -0.023834 -0.413718 7 1 0 1.765955 -0.101273 -1.482144 8 7 0 3.955988 0.172386 0.067354 9 1 0 4.199152 0.095669 -0.907969 10 1 0 4.715971 0.069349 0.721190 11 1 0 3.192860 0.068822 2.559615 12 1 0 0.920835 0.011751 3.443699 13 1 0 -1.018572 -0.154817 1.888631 14 7 0 -0.695922 -1.254446 -0.611156 15 8 0 -1.821437 -1.299873 -0.199365 16 8 0 -0.142646 -1.895481 -1.456183 17 1 0 -0.328513 0.808779 -0.337294 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.460399 0.000000 3 C 2.440011 1.367832 0.000000 4 C 2.780409 2.390506 1.390683 0.000000 5 C 2.476236 2.874486 2.484948 1.422761 0.000000 6 C 1.463308 2.516290 2.835188 2.397420 1.387380 7 H 2.195503 3.487633 3.916906 3.397386 2.156424 8 N 3.736516 4.224213 3.696069 2.400710 1.353082 9 H 4.097095 4.856883 4.533150 3.321366 2.058922 10 H 4.536664 4.787340 4.002353 2.614383 2.061751 11 H 3.867034 3.360772 2.132210 1.086911 2.154448 12 H 3.433250 2.131027 1.083299 2.142673 3.450317 13 H 2.196360 1.083521 2.149840 3.387382 3.957215 14 N 1.667405 2.537287 3.690058 4.143564 3.768813 15 O 2.415111 2.790741 4.085211 4.855523 4.737827 16 O 2.430248 3.496236 4.445087 4.590263 3.925979 17 H 1.105376 2.086011 3.149746 3.553817 3.195660 6 7 8 9 10 6 C 0.000000 7 H 1.083602 0.000000 8 N 2.409991 2.696679 0.000000 9 H 2.645809 2.507770 1.008102 0.000000 10 H 3.315021 3.685971 1.007815 1.709372 0.000000 11 H 3.373131 4.289616 2.608535 3.610745 2.387399 12 H 3.917375 4.999093 4.542870 5.448983 4.671020 13 H 3.491255 4.372480 5.307576 5.925231 5.856462 14 N 2.614746 2.854692 4.912891 5.086517 5.728539 15 O 3.660425 3.993939 5.968026 6.220704 6.742395 16 O 2.763316 2.619659 4.836946 4.807955 5.675180 17 H 2.104409 2.554540 4.350366 4.618869 5.207107 11 12 13 14 15 11 H 0.000000 12 H 2.438639 0.000000 13 H 4.270409 2.491442 0.000000 14 N 5.189167 4.545218 2.749950 0.000000 15 O 5.884596 4.744716 2.513060 1.199341 0.000000 16 O 5.577698 5.364454 3.871038 1.196290 2.180064 17 H 4.619490 4.061039 2.521794 2.113501 2.587327 16 17 16 O 0.000000 17 H 2.932487 0.000000 Stoichiometry C6H7N2O2(1+) Framework group C1[X(C6H7N2O2)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.589398 0.118774 0.597009 2 6 0 0.366407 1.504482 0.193460 3 6 0 -0.881095 1.888120 -0.215838 4 6 0 -1.904357 0.950891 -0.308221 5 6 0 -1.761431 -0.421819 0.037450 6 6 0 -0.509661 -0.838496 0.466722 7 1 0 -0.310339 -1.882217 0.679116 8 7 0 -2.836402 -1.241923 -0.014506 9 1 0 -2.737365 -2.231060 0.153029 10 1 0 -3.686331 -0.954930 -0.473796 11 1 0 -2.868379 1.277587 -0.689412 12 1 0 -1.070090 2.914522 -0.506211 13 1 0 1.198456 2.197399 0.233190 14 7 0 2.004506 -0.409373 -0.109227 15 8 0 2.908581 0.374357 -0.026552 16 8 0 1.960645 -1.511262 -0.572936 17 1 0 0.947944 0.121296 1.642616 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5606967 0.9792385 0.7473221 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 332 symmetry adapted cartesian basis functions of A symmetry. There are 312 symmetry adapted basis functions of A symmetry. 312 basis functions, 476 primitive gaussians, 332 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 509.3351971808 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 312 RedAO= T EigKep= 2.43D-06 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Initial guess from the checkpoint file: "/scratch/webmo-1704971/384803/Gau-13905.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999993 0.002763 -0.000152 -0.002586 Ang= 0.43 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -492.538247356 A.U. after 13 cycles NFock= 13 Conv=0.92D-08 -V/T= 2.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.001881826 -0.001807995 -0.002353031 2 6 -0.000315363 0.000423859 0.000308595 3 6 -0.006443847 -0.000150528 0.003240819 4 6 0.005374396 -0.000937516 0.001031345 5 6 -0.003125905 0.004814130 -0.005259985 6 6 -0.002871638 -0.005049950 0.004882234 7 1 -0.000665030 0.001375377 0.000358130 8 7 0.003845192 -0.001551405 -0.001376403 9 1 -0.000265413 -0.000345143 0.000301404 10 1 -0.000525508 0.000488515 -0.000049868 11 1 -0.000558731 0.000115801 -0.000033131 12 1 0.000349544 0.000134965 -0.000521113 13 1 0.000519718 -0.000544461 -0.000623484 14 7 0.003465530 0.008538138 0.003232315 15 8 -0.000455998 -0.001753659 -0.000571000 16 8 -0.000493632 -0.003387152 -0.002564300 17 1 0.000284860 -0.000362974 -0.000002528 ------------------------------------------------------------------- Cartesian Forces: Max 0.008538138 RMS 0.002639475 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005957758 RMS 0.001411575 Search for a local minimum. Step number 9 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 9 DE= -1.54D-04 DEPred=-6.37D-04 R= 2.41D-01 Trust test= 2.41D-01 RLast= 3.98D-01 DXMaxT set to 1.57D+00 ITU= 0 1 1 1 0 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00193 0.00498 0.00906 0.01214 0.01487 Eigenvalues --- 0.01656 0.01939 0.02287 0.02679 0.02846 Eigenvalues --- 0.02878 0.03608 0.05306 0.07087 0.07296 Eigenvalues --- 0.14011 0.15926 0.15982 0.15991 0.16027 Eigenvalues --- 0.16045 0.16435 0.19763 0.21660 0.22015 Eigenvalues --- 0.23393 0.25091 0.25255 0.27539 0.28670 Eigenvalues --- 0.31220 0.31994 0.33228 0.33250 0.33392 Eigenvalues --- 0.34619 0.38919 0.44307 0.44531 0.50424 Eigenvalues --- 0.51427 0.54514 0.57447 0.93110 0.94574 RFO step: Lambda=-4.59714065D-04 EMin= 1.93164738D-03 Quartic linear search produced a step of -0.41954. Iteration 1 RMS(Cart)= 0.02584687 RMS(Int)= 0.00054920 Iteration 2 RMS(Cart)= 0.00058233 RMS(Int)= 0.00020310 Iteration 3 RMS(Cart)= 0.00000034 RMS(Int)= 0.00020310 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75975 0.00017 -0.00241 0.00595 0.00346 2.76321 R2 2.76525 -0.00478 -0.01216 0.00265 -0.00969 2.75556 R3 3.15094 -0.00389 0.00786 -0.02352 -0.01567 3.13527 R4 2.08886 -0.00042 -0.00226 0.00078 -0.00147 2.08738 R5 2.58483 -0.00019 0.00118 -0.00257 -0.00128 2.58355 R6 2.04756 -0.00066 -0.00085 -0.00033 -0.00118 2.04638 R7 2.62801 0.00596 0.00473 0.00626 0.01117 2.63918 R8 2.04714 -0.00056 -0.00125 0.00041 -0.00084 2.04630 R9 2.68863 0.00336 0.00613 -0.00142 0.00480 2.69342 R10 2.05396 -0.00045 -0.00097 0.00034 -0.00063 2.05333 R11 2.62177 -0.00242 -0.00487 -0.00010 -0.00509 2.61668 R12 2.55696 0.00311 0.00238 0.00461 0.00699 2.56394 R13 2.04771 -0.00055 -0.00035 -0.00038 -0.00073 2.04698 R14 1.90504 -0.00033 -0.00036 0.00053 0.00017 1.90521 R15 1.90449 -0.00048 -0.00028 -0.00011 -0.00039 1.90410 R16 2.26643 0.00030 -0.00090 0.00238 0.00147 2.26790 R17 2.26066 0.00340 -0.00115 0.00630 0.00515 2.26581 A1 2.07309 0.00097 0.00367 -0.00471 -0.00137 2.07172 A2 1.88925 0.00066 -0.01127 0.01658 0.00550 1.89475 A3 1.88467 -0.00030 0.00405 -0.00244 0.00182 1.88649 A4 1.97415 -0.00128 0.00240 -0.00691 -0.00435 1.96981 A5 1.90640 -0.00004 0.00480 -0.00532 -0.00039 1.90601 A6 1.69722 -0.00023 -0.00521 0.00436 -0.00094 1.69628 A7 2.08068 0.00003 -0.00140 0.00084 -0.00078 2.07990 A8 2.07078 -0.00045 -0.00093 -0.00127 -0.00209 2.06869 A9 2.13172 0.00042 0.00233 0.00041 0.00284 2.13456 A10 2.09662 -0.00126 -0.00264 0.00045 -0.00216 2.09446 A11 2.10025 0.00092 0.00387 -0.00045 0.00339 2.10364 A12 2.08560 0.00034 -0.00130 0.00026 -0.00107 2.08453 A13 2.16539 -0.00110 -0.00111 -0.00018 -0.00129 2.16410 A14 2.06387 0.00021 -0.00083 -0.00068 -0.00151 2.06236 A15 2.05365 0.00089 0.00196 0.00088 0.00284 2.05649 A16 2.04382 -0.00127 -0.00233 -0.00132 -0.00408 2.03974 A17 2.08937 0.00087 -0.00259 0.00849 0.00594 2.09530 A18 2.14916 0.00043 0.00522 -0.00632 -0.00107 2.14809 A19 2.10452 0.00261 0.00242 0.00347 0.00610 2.11061 A20 2.06519 -0.00186 -0.00386 -0.00054 -0.00334 2.06185 A21 2.11284 -0.00071 -0.00016 -0.00312 -0.00221 2.11063 A22 2.10629 -0.00016 -0.00145 -0.00232 -0.00357 2.10272 A23 2.11169 -0.00014 -0.00387 0.00169 -0.00197 2.10971 A24 2.02417 0.00030 -0.00241 0.00337 0.00117 2.02534 A25 1.98621 0.00076 -0.00425 0.00948 0.00529 1.99150 A26 2.00955 0.00256 0.00468 0.00244 0.00717 2.01673 A27 2.28665 -0.00329 -0.00013 -0.01213 -0.01220 2.27444 D1 0.06956 0.00047 0.01422 0.02337 0.03747 0.10703 D2 -3.07672 0.00052 0.01567 0.01773 0.03328 -3.04344 D3 2.35139 0.00014 0.00971 0.02574 0.03542 2.38682 D4 -0.79489 0.00020 0.01115 0.02010 0.03123 -0.76366 D5 -2.11183 0.00004 0.00078 0.03660 0.03745 -2.07438 D6 1.02507 0.00010 0.00222 0.03095 0.03326 1.05833 D7 -0.06121 -0.00080 -0.02139 -0.03425 -0.05557 -0.11679 D8 3.04249 0.00031 0.03654 -0.03986 -0.00310 3.03939 D9 -2.30432 -0.00141 -0.01052 -0.04739 -0.05798 -2.36230 D10 0.79938 -0.00030 0.04741 -0.05300 -0.00551 0.79387 D11 2.10961 -0.00048 -0.00816 -0.04622 -0.05449 2.05512 D12 -1.06987 0.00063 0.04977 -0.05183 -0.00202 -1.07190 D13 0.78895 -0.00080 0.04039 -0.06446 -0.02399 0.76496 D14 -2.39020 -0.00015 0.05238 -0.06983 -0.01736 -2.40756 D15 3.12379 0.00004 0.03740 -0.06195 -0.02468 3.09910 D16 -0.05536 0.00068 0.04940 -0.06732 -0.01806 -0.07342 D17 -1.16044 -0.00056 0.04091 -0.06802 -0.02706 -1.18750 D18 1.94360 0.00009 0.05290 -0.07339 -0.02044 1.92316 D19 -0.05541 -0.00006 -0.00324 -0.00263 -0.00593 -0.06134 D20 3.12696 -0.00005 -0.00124 -0.00979 -0.01104 3.11592 D21 3.09104 -0.00012 -0.00474 0.00323 -0.00156 3.08948 D22 -0.00977 -0.00011 -0.00274 -0.00394 -0.00667 -0.01644 D23 0.03262 -0.00000 -0.00111 -0.00915 -0.01021 0.02241 D24 -3.08304 0.00003 -0.00190 -0.01053 -0.01232 -3.09536 D25 3.13378 0.00000 -0.00295 -0.00206 -0.00506 3.12873 D26 0.01812 0.00003 -0.00375 -0.00344 -0.00717 0.01095 D27 -0.02257 -0.00025 -0.00549 -0.00133 -0.00675 -0.02932 D28 3.07645 0.00061 0.00557 0.01998 0.02575 3.10220 D29 3.09323 -0.00029 -0.00473 0.00002 -0.00470 3.08853 D30 -0.09094 0.00057 0.00633 0.02134 0.02779 -0.06314 D31 0.03717 0.00066 0.01652 0.02313 0.03964 0.07681 D32 -3.06549 -0.00046 -0.04321 0.02884 -0.01428 -3.07977 D33 -3.06027 -0.00025 0.00513 0.00063 0.00589 -3.05437 D34 0.12026 -0.00136 -0.05460 0.00634 -0.04803 0.07223 D35 3.05284 -0.00075 -0.03466 -0.02896 -0.06367 2.98917 D36 0.22729 -0.00079 -0.00813 -0.03984 -0.04796 0.17932 D37 -0.13401 0.00012 -0.02299 -0.00614 -0.02914 -0.16315 D38 -2.95957 0.00008 0.00354 -0.01702 -0.01343 -2.97300 Item Value Threshold Converged? Maximum Force 0.005958 0.000450 NO RMS Force 0.001412 0.000300 NO Maximum Displacement 0.111565 0.001800 NO RMS Displacement 0.025832 0.001200 NO Predicted change in Energy=-4.048437D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.230070 -0.059262 0.086830 2 6 0 -0.000273 -0.093745 1.530391 3 6 0 1.067237 0.010193 2.378173 4 6 0 2.364080 0.073368 1.863699 5 6 0 2.670580 0.062962 0.471784 6 6 0 1.603436 -0.051193 -0.403161 7 1 0 1.764907 -0.123128 -1.471858 8 7 0 3.958180 0.173973 0.058730 9 1 0 4.197795 0.036631 -0.910896 10 1 0 4.719368 0.110251 0.715850 11 1 0 3.192888 0.111437 2.565321 12 1 0 0.919685 0.011078 3.450927 13 1 0 -1.017020 -0.192892 1.889639 14 7 0 -0.701305 -1.233486 -0.624781 15 8 0 -1.823970 -1.290269 -0.204439 16 8 0 -0.164924 -1.863909 -1.492252 17 1 0 -0.308015 0.812811 -0.325584 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.462230 0.000000 3 C 2.440477 1.367156 0.000000 4 C 2.780081 2.393571 1.396595 0.000000 5 C 2.473705 2.877266 2.491548 1.425299 0.000000 6 C 1.458180 2.512432 2.833214 2.394316 1.384687 7 H 2.188449 3.482846 3.915004 3.394636 2.152352 8 N 3.735504 4.231643 3.710012 2.410226 1.356779 9 H 4.092370 4.858050 4.540822 3.325994 2.060311 10 H 4.536320 4.793757 4.013900 2.620363 2.063816 11 H 3.866567 3.362953 2.136274 1.086575 2.158251 12 H 3.434773 2.132081 1.082854 2.146963 3.455954 13 H 2.196181 1.082896 2.150357 3.391667 3.959061 14 N 1.659113 2.536774 3.700299 4.158965 3.775294 15 O 2.412322 2.786966 4.089030 4.865847 4.742309 16 O 2.430282 3.506702 4.473328 4.627235 3.950994 17 H 1.104596 2.088347 3.137805 3.532680 3.173342 6 7 8 9 10 6 C 0.000000 7 H 1.083217 0.000000 8 N 2.410159 2.690988 0.000000 9 H 2.645034 2.501829 1.008193 0.000000 10 H 3.314708 3.683663 1.007608 1.709901 0.000000 11 H 3.371156 4.288701 2.621560 3.619325 2.398059 12 H 3.914766 4.996621 4.556971 5.456387 4.682742 13 H 3.484795 4.363902 5.314078 5.923678 5.863090 14 N 2.599762 2.834190 4.915173 5.069146 5.743398 15 O 3.649919 3.981031 5.970471 6.206561 6.754530 16 O 2.756656 2.599034 4.853709 4.794095 5.712209 17 H 2.099087 2.546945 4.330846 4.609486 5.181965 11 12 13 14 15 11 H 0.000000 12 H 2.441684 0.000000 13 H 4.274632 2.496007 0.000000 14 N 5.210595 4.559380 2.739492 0.000000 15 O 5.899594 4.752141 2.498112 1.200120 0.000000 16 O 5.625014 5.396940 3.867240 1.199017 2.177145 17 H 4.594080 4.051180 2.534036 2.105120 2.595331 16 17 16 O 0.000000 17 H 2.923425 0.000000 Stoichiometry C6H7N2O2(1+) Framework group C1[X(C6H7N2O2)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.586495 0.120854 0.580582 2 6 0 0.361632 1.507553 0.174852 3 6 0 -0.891385 1.893706 -0.212381 4 6 0 -1.920269 0.952312 -0.287553 5 6 0 -1.765890 -0.425144 0.044496 6 6 0 -0.501704 -0.838038 0.430129 7 1 0 -0.296900 -1.880438 0.641830 8 7 0 -2.832382 -1.261820 -0.013957 9 1 0 -2.708044 -2.256838 0.090602 10 1 0 -3.699301 -0.966013 -0.433749 11 1 0 -2.893219 1.283015 -0.640609 12 1 0 -1.087958 2.920538 -0.494426 13 1 0 1.197192 2.195913 0.200599 14 7 0 2.006667 -0.404198 -0.097715 15 8 0 2.905691 0.387684 -0.027229 16 8 0 1.985277 -1.515611 -0.547097 17 1 0 0.927221 0.121905 1.631314 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5603257 0.9782490 0.7432400 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 332 symmetry adapted cartesian basis functions of A symmetry. There are 312 symmetry adapted basis functions of A symmetry. 312 basis functions, 476 primitive gaussians, 332 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 509.1345951919 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 312 RedAO= T EigKep= 2.46D-06 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Initial guess from the checkpoint file: "/scratch/webmo-1704971/384803/Gau-13905.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999998 0.000119 0.000201 -0.002169 Ang= 0.25 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -492.538766172 A.U. after 13 cycles NFock= 13 Conv=0.41D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.000604019 -0.005936212 -0.000614010 2 6 -0.000520749 0.001189140 -0.000244827 3 6 -0.002481164 0.000430168 0.000676078 4 6 0.002430520 0.000312375 0.000510417 5 6 0.000111268 0.001027708 -0.002199069 6 6 -0.000988789 -0.000496637 0.001111443 7 1 -0.000523823 0.000377210 0.000002045 8 7 0.000373709 -0.000931069 -0.000002513 9 1 -0.000165041 0.000287112 0.000338882 10 1 -0.000392829 0.000146314 -0.000043010 11 1 -0.000336061 -0.000190247 -0.000025336 12 1 0.000254901 -0.000133203 -0.000314145 13 1 0.000152095 -0.000185199 -0.000308099 14 7 0.002910566 0.004506004 0.001795279 15 8 -0.000488081 -0.000312108 0.000200785 16 8 0.000055495 -0.000835085 -0.001122154 17 1 0.000212003 0.000743728 0.000238235 ------------------------------------------------------------------- Cartesian Forces: Max 0.005936212 RMS 0.001375211 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004143685 RMS 0.000679331 Search for a local minimum. Step number 10 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 8 9 10 DE= -5.19D-04 DEPred=-4.05D-04 R= 1.28D+00 TightC=F SS= 1.41D+00 RLast= 1.85D-01 DXNew= 2.6357D+00 5.5543D-01 Trust test= 1.28D+00 RLast= 1.85D-01 DXMaxT set to 1.57D+00 ITU= 1 0 1 1 1 0 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00132 0.00485 0.00919 0.01226 0.01395 Eigenvalues --- 0.01642 0.01915 0.02282 0.02670 0.02850 Eigenvalues --- 0.02871 0.03794 0.05306 0.07142 0.07282 Eigenvalues --- 0.12896 0.15623 0.15976 0.15993 0.16030 Eigenvalues --- 0.16046 0.16166 0.19961 0.21680 0.21910 Eigenvalues --- 0.23000 0.24493 0.25152 0.25687 0.29076 Eigenvalues --- 0.31424 0.32228 0.33226 0.33263 0.33314 Eigenvalues --- 0.34616 0.38914 0.44359 0.44493 0.48798 Eigenvalues --- 0.52258 0.54577 0.57067 0.92726 0.94624 RFO step: Lambda=-5.93196206D-04 EMin= 1.32190860D-03 Quartic linear search produced a step of 0.42177. Iteration 1 RMS(Cart)= 0.06119643 RMS(Int)= 0.00332095 Iteration 2 RMS(Cart)= 0.00397709 RMS(Int)= 0.00016657 Iteration 3 RMS(Cart)= 0.00001639 RMS(Int)= 0.00016615 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00016615 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76321 -0.00070 0.00146 0.00045 0.00193 2.76514 R2 2.75556 -0.00156 -0.00409 0.00004 -0.00400 2.75156 R3 3.13527 -0.00414 -0.00661 -0.04343 -0.05003 3.08523 R4 2.08738 0.00040 -0.00062 0.00479 0.00417 2.09155 R5 2.58355 -0.00023 -0.00054 -0.00268 -0.00324 2.58031 R6 2.04638 -0.00023 -0.00050 -0.00061 -0.00111 2.04527 R7 2.63918 0.00213 0.00471 0.00546 0.01013 2.64932 R8 2.04630 -0.00035 -0.00035 -0.00042 -0.00077 2.04553 R9 2.69342 0.00103 0.00202 -0.00324 -0.00124 2.69218 R10 2.05333 -0.00028 -0.00027 -0.00019 -0.00046 2.05287 R11 2.61668 -0.00052 -0.00215 0.00043 -0.00170 2.61498 R12 2.56394 -0.00030 0.00295 -0.00093 0.00201 2.56596 R13 2.04698 -0.00011 -0.00031 -0.00035 -0.00065 2.04633 R14 1.90521 -0.00040 0.00007 -0.00105 -0.00098 1.90423 R15 1.90410 -0.00033 -0.00016 -0.00108 -0.00124 1.90286 R16 2.26790 0.00054 0.00062 0.00299 0.00361 2.27151 R17 2.26581 0.00128 0.00217 0.00668 0.00886 2.27467 A1 2.07172 0.00074 -0.00058 0.00090 -0.00027 2.07145 A2 1.89475 0.00070 0.00232 0.04033 0.04252 1.93727 A3 1.88649 -0.00068 0.00077 -0.02414 -0.02367 1.86282 A4 1.96981 -0.00074 -0.00183 -0.00062 -0.00297 1.96683 A5 1.90601 -0.00029 -0.00016 -0.02198 -0.02244 1.88357 A6 1.69628 0.00009 -0.00040 0.00355 0.00344 1.69973 A7 2.07990 -0.00023 -0.00033 -0.00341 -0.00373 2.07617 A8 2.06869 -0.00013 -0.00088 0.00012 -0.00078 2.06791 A9 2.13456 0.00037 0.00120 0.00324 0.00442 2.13898 A10 2.09446 -0.00014 -0.00091 0.00252 0.00156 2.09603 A11 2.10364 0.00027 0.00143 -0.00142 0.00003 2.10367 A12 2.08453 -0.00014 -0.00045 -0.00123 -0.00166 2.08288 A13 2.16410 -0.00054 -0.00054 -0.00075 -0.00135 2.16275 A14 2.06236 0.00006 -0.00064 -0.00093 -0.00155 2.06081 A15 2.05649 0.00048 0.00120 0.00154 0.00276 2.05925 A16 2.03974 -0.00048 -0.00172 -0.00143 -0.00337 2.03637 A17 2.09530 -0.00017 0.00250 0.00499 0.00725 2.10256 A18 2.14809 0.00065 -0.00045 -0.00338 -0.00406 2.14403 A19 2.11061 0.00066 0.00257 0.00090 0.00337 2.11398 A20 2.06185 -0.00084 -0.00141 -0.00288 -0.00450 2.05734 A21 2.11063 0.00017 -0.00093 0.00219 0.00105 2.11168 A22 2.10272 0.00010 -0.00151 0.00181 -0.00004 2.10268 A23 2.10971 -0.00022 -0.00083 0.00546 0.00428 2.11400 A24 2.02534 0.00018 0.00050 0.00815 0.00829 2.03363 A25 1.99150 -0.00010 0.00223 0.00942 0.01163 2.00312 A26 2.01673 0.00067 0.00303 -0.00028 0.00273 2.01946 A27 2.27444 -0.00057 -0.00515 -0.00953 -0.01469 2.25975 D1 0.10703 -0.00020 0.01580 0.01255 0.02829 0.13532 D2 -3.04344 -0.00011 0.01404 0.00578 0.01976 -3.02369 D3 2.38682 0.00011 0.01494 0.05317 0.06845 2.45527 D4 -0.76366 0.00019 0.01317 0.04640 0.05991 -0.70374 D5 -2.07438 0.00022 0.01579 0.06388 0.07943 -1.99494 D6 1.05833 0.00031 0.01403 0.05711 0.07090 1.12923 D7 -0.11679 0.00024 -0.02344 -0.01361 -0.03718 -0.15396 D8 3.03939 0.00047 -0.00131 -0.03015 -0.03156 3.00782 D9 -2.36230 -0.00077 -0.02445 -0.07442 -0.09869 -2.46100 D10 0.79387 -0.00054 -0.00232 -0.09096 -0.09308 0.70079 D11 2.05512 -0.00037 -0.02298 -0.06633 -0.08927 1.96584 D12 -1.07190 -0.00013 -0.00085 -0.08287 -0.08366 -1.15556 D13 0.76496 -0.00066 -0.01012 -0.14371 -0.15395 0.61101 D14 -2.40756 -0.00063 -0.00732 -0.15574 -0.16318 -2.57075 D15 3.09910 0.00037 -0.01041 -0.10651 -0.11672 2.98238 D16 -0.07342 0.00039 -0.00762 -0.11855 -0.12596 -0.19938 D17 -1.18750 -0.00015 -0.01141 -0.12981 -0.14131 -1.32881 D18 1.92316 -0.00013 -0.00862 -0.14184 -0.15054 1.77262 D19 -0.06134 0.00001 -0.00250 -0.00571 -0.00822 -0.06957 D20 3.11592 0.00019 -0.00466 -0.00149 -0.00613 3.10979 D21 3.08948 -0.00008 -0.00066 0.00136 0.00071 3.09019 D22 -0.01644 0.00010 -0.00281 0.00557 0.00280 -0.01364 D23 0.02241 0.00018 -0.00431 -0.00073 -0.00499 0.01742 D24 -3.09536 0.00020 -0.00520 0.00621 0.00109 -3.09427 D25 3.12873 0.00000 -0.00213 -0.00490 -0.00702 3.12170 D26 0.01095 0.00003 -0.00302 0.00204 -0.00094 0.01002 D27 -0.02932 -0.00006 -0.00285 0.00022 -0.00256 -0.03188 D28 3.10220 0.00001 0.01086 0.01859 0.02962 3.13182 D29 3.08853 -0.00009 -0.00198 -0.00672 -0.00869 3.07984 D30 -0.06314 -0.00001 0.01172 0.01165 0.02349 -0.03965 D31 0.07681 -0.00016 0.01672 0.00706 0.02382 0.10063 D32 -3.07977 -0.00041 -0.00602 0.02402 0.01798 -3.06179 D33 -3.05437 -0.00023 0.00249 -0.01197 -0.00927 -3.06364 D34 0.07223 -0.00048 -0.02026 0.00499 -0.01510 0.05713 D35 2.98917 0.00014 -0.02686 0.03144 0.00458 2.99375 D36 0.17932 -0.00014 -0.02023 -0.02470 -0.04502 0.13430 D37 -0.16315 0.00021 -0.01229 0.05101 0.03881 -0.12434 D38 -2.97300 -0.00006 -0.00566 -0.00513 -0.01079 -2.98378 Item Value Threshold Converged? Maximum Force 0.004144 0.000450 NO RMS Force 0.000679 0.000300 NO Maximum Displacement 0.290515 0.001800 NO RMS Displacement 0.061198 0.001200 NO Predicted change in Energy=-3.957689D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.232792 -0.100556 0.100255 2 6 0 -0.000443 -0.116607 1.544706 3 6 0 1.063729 0.028815 2.387807 4 6 0 2.364597 0.106538 1.870907 5 6 0 2.671325 0.063558 0.480340 6 6 0 1.605204 -0.102058 -0.386163 7 1 0 1.764888 -0.217836 -1.450920 8 7 0 3.957798 0.156099 0.055879 9 1 0 4.189062 -0.000851 -0.912262 10 1 0 4.723820 0.140894 0.709275 11 1 0 3.190435 0.176888 2.573158 12 1 0 0.916897 0.050188 3.460035 13 1 0 -1.015926 -0.227385 1.902362 14 7 0 -0.704650 -1.202736 -0.655987 15 8 0 -1.793838 -1.355197 -0.170905 16 8 0 -0.225995 -1.710175 -1.636956 17 1 0 -0.266976 0.805242 -0.293159 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.463248 0.000000 3 C 2.437230 1.365441 0.000000 4 C 2.778973 2.397836 1.401958 0.000000 5 C 2.473427 2.881610 2.494795 1.424642 0.000000 6 C 1.456063 2.511288 2.829352 2.390513 1.383788 7 H 2.183395 3.478565 3.910024 3.391077 2.151877 8 N 3.734101 4.237764 3.718834 2.415589 1.357845 9 H 4.084998 4.858194 4.545222 3.329599 2.060829 10 H 4.538561 4.804468 4.028188 2.629924 2.066671 11 H 3.865214 3.365346 2.139896 1.086330 2.159215 12 H 3.432032 2.130215 1.082446 2.150428 3.457858 13 H 2.196126 1.082309 2.150874 3.397121 3.962652 14 N 1.632636 2.553162 3.729419 4.185650 3.780469 15 O 2.398933 2.773750 4.077767 4.857803 4.730186 16 O 2.412314 3.565572 4.570141 4.724056 4.002940 17 H 1.106803 2.073305 3.092119 3.478009 3.127620 6 7 8 9 10 6 C 0.000000 7 H 1.082871 0.000000 8 N 2.407643 2.686843 0.000000 9 H 2.638815 2.492761 1.007677 0.000000 10 H 3.314329 3.681088 1.006950 1.713312 0.000000 11 H 3.368731 4.287330 2.631725 3.630014 2.413841 12 H 3.910266 4.990831 4.565805 5.461378 4.697613 13 H 3.481863 4.356318 5.319256 5.921598 5.873990 14 N 2.572882 2.774988 4.908320 5.045654 5.756524 15 O 3.629074 3.949247 5.951198 6.178912 6.744840 16 O 2.739308 2.495054 4.883931 4.789540 5.782034 17 H 2.082523 2.552561 4.288581 4.570487 5.133642 11 12 13 14 15 11 H 0.000000 12 H 2.443681 0.000000 13 H 4.278653 2.497838 0.000000 14 N 5.244276 4.597920 2.755604 0.000000 15 O 5.892380 4.744145 2.485064 1.202031 0.000000 16 O 5.740911 5.512204 3.917834 1.203704 2.175648 17 H 4.534787 4.007259 2.539203 2.086906 2.648348 16 17 16 O 0.000000 17 H 2.852155 0.000000 Stoichiometry C6H7N2O2(1+) Framework group C1[X(C6H7N2O2)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.589620 0.129809 0.528568 2 6 0 0.336386 1.524706 0.166313 3 6 0 -0.933208 1.901219 -0.166551 4 6 0 -1.954195 0.943231 -0.239574 5 6 0 -1.765984 -0.441715 0.036296 6 6 0 -0.480869 -0.842198 0.357171 7 1 0 -0.243982 -1.888082 0.507581 8 7 0 -2.808527 -1.307859 -0.045210 9 1 0 -2.654260 -2.301240 0.024137 10 1 0 -3.700565 -1.015779 -0.409772 11 1 0 -2.941876 1.271382 -0.550887 12 1 0 -1.154963 2.932320 -0.410158 13 1 0 1.163623 2.222240 0.189123 14 7 0 2.012101 -0.385073 -0.085389 15 8 0 2.876934 0.449023 -0.120411 16 8 0 2.056961 -1.547379 -0.395125 17 1 0 0.885334 0.126230 1.595129 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5491211 0.9821405 0.7348409 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 332 symmetry adapted cartesian basis functions of A symmetry. There are 312 symmetry adapted basis functions of A symmetry. 312 basis functions, 476 primitive gaussians, 332 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 509.1258544516 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 312 RedAO= T EigKep= 2.55D-06 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Initial guess from the checkpoint file: "/scratch/webmo-1704971/384803/Gau-13905.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999971 0.001311 0.000388 -0.007454 Ang= 0.87 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -492.539301216 A.U. after 14 cycles NFock= 14 Conv=0.50D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.001595288 -0.006029544 -0.000282464 2 6 -0.001519125 0.000289102 -0.001357723 3 6 0.001070890 0.000874832 -0.000631428 4 6 -0.000255382 0.000485734 0.001206287 5 6 0.002148508 -0.000776061 -0.000761817 6 6 0.000495108 0.000133968 -0.001107080 7 1 -0.000554934 0.000272970 -0.000306923 8 7 -0.001823579 0.000083394 0.000669989 9 1 0.000272969 0.000347301 0.000217885 10 1 -0.000065117 0.000015208 0.000065422 11 1 -0.000211116 -0.000264076 -0.000003321 12 1 0.000258907 0.000006753 -0.000054437 13 1 -0.000083095 0.000029721 -0.000006606 14 7 0.001984604 0.001311565 -0.000624297 15 8 -0.000036500 0.000350037 0.000959132 16 8 -0.000066814 0.001120783 0.001505073 17 1 -0.000020035 0.001748313 0.000512310 ------------------------------------------------------------------- Cartesian Forces: Max 0.006029544 RMS 0.001198108 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003811563 RMS 0.000696092 Search for a local minimum. Step number 11 out of a maximum of 92 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 9 10 11 DE= -5.35D-04 DEPred=-3.96D-04 R= 1.35D+00 TightC=F SS= 1.41D+00 RLast= 4.38D-01 DXNew= 2.6357D+00 1.3140D+00 Trust test= 1.35D+00 RLast= 4.38D-01 DXMaxT set to 1.57D+00 ITU= 1 1 0 1 1 1 0 -1 1 1 0 Eigenvalues --- 0.00087 0.00454 0.00874 0.01190 0.01409 Eigenvalues --- 0.01677 0.01966 0.02250 0.02668 0.02849 Eigenvalues --- 0.02854 0.03396 0.05340 0.07138 0.07329 Eigenvalues --- 0.12719 0.15430 0.15976 0.15994 0.16026 Eigenvalues --- 0.16071 0.16155 0.20338 0.21280 0.22026 Eigenvalues --- 0.23038 0.24545 0.25410 0.25938 0.29767 Eigenvalues --- 0.31387 0.32961 0.33229 0.33285 0.33774 Eigenvalues --- 0.34679 0.40142 0.44333 0.44510 0.49835 Eigenvalues --- 0.53798 0.55993 0.61706 0.93390 0.98165 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 RFO step: Lambda=-5.99866079D-04. DidBck=F Rises=F RFO-DIIS coefs: 2.85714 -1.85714 Iteration 1 RMS(Cart)= 0.10068000 RMS(Int)= 0.01886890 Iteration 2 RMS(Cart)= 0.02240861 RMS(Int)= 0.00103583 Iteration 3 RMS(Cart)= 0.00068852 RMS(Int)= 0.00079669 Iteration 4 RMS(Cart)= 0.00000059 RMS(Int)= 0.00079669 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76514 -0.00124 0.00358 -0.00347 0.00031 2.76544 R2 2.75156 0.00084 -0.00743 0.01191 0.00465 2.75621 R3 3.08523 -0.00381 -0.09292 0.00178 -0.09114 2.99410 R4 2.09155 0.00126 0.00775 0.00424 0.01199 2.10354 R5 2.58031 0.00058 -0.00602 0.00274 -0.00320 2.57711 R6 2.04527 0.00007 -0.00206 0.00086 -0.00120 2.04407 R7 2.64932 -0.00086 0.01882 -0.00706 0.01162 2.66094 R8 2.04553 -0.00009 -0.00143 0.00075 -0.00068 2.04484 R9 2.69218 0.00051 -0.00230 0.00012 -0.00241 2.68978 R10 2.05287 -0.00018 -0.00086 -0.00006 -0.00092 2.05195 R11 2.61498 0.00103 -0.00316 0.00626 0.00302 2.61800 R12 2.56596 -0.00180 0.00374 -0.00407 -0.00033 2.56563 R13 2.04633 0.00019 -0.00121 0.00082 -0.00039 2.04594 R14 1.90423 -0.00020 -0.00181 0.00046 -0.00135 1.90288 R15 1.90286 -0.00001 -0.00231 0.00093 -0.00138 1.90148 R16 2.27151 0.00038 0.00671 -0.00078 0.00592 2.27743 R17 2.27467 -0.00173 0.01645 -0.00544 0.01101 2.28568 A1 2.07145 0.00074 -0.00050 0.00136 -0.00217 2.06928 A2 1.93727 -0.00048 0.07897 -0.01279 0.06547 2.00274 A3 1.86282 -0.00081 -0.04396 -0.00563 -0.05111 1.81170 A4 1.96683 0.00026 -0.00552 0.00707 -0.00088 1.96595 A5 1.88357 -0.00036 -0.04167 0.00280 -0.04036 1.84322 A6 1.69973 0.00050 0.00639 0.00857 0.01664 1.71637 A7 2.07617 -0.00043 -0.00694 -0.00203 -0.00895 2.06721 A8 2.06791 0.00019 -0.00146 0.00291 0.00115 2.06906 A9 2.13898 0.00024 0.00820 -0.00117 0.00672 2.14569 A10 2.09603 0.00054 0.00290 0.00219 0.00498 2.10101 A11 2.10367 -0.00002 0.00005 -0.00100 -0.00090 2.10277 A12 2.08288 -0.00052 -0.00307 -0.00096 -0.00398 2.07889 A13 2.16275 -0.00001 -0.00250 0.00185 -0.00107 2.16168 A14 2.06081 -0.00013 -0.00288 -0.00003 -0.00272 2.05810 A15 2.05925 0.00015 0.00513 -0.00161 0.00372 2.06297 A16 2.03637 -0.00014 -0.00625 0.00084 -0.00619 2.03018 A17 2.10256 -0.00091 0.01347 -0.00333 0.00990 2.11245 A18 2.14403 0.00106 -0.00754 0.00316 -0.00457 2.13946 A19 2.11398 -0.00067 0.00626 -0.00756 -0.00151 2.11248 A20 2.05734 -0.00025 -0.00836 0.00169 -0.00693 2.05042 A21 2.11168 0.00092 0.00194 0.00538 0.00709 2.11877 A22 2.10268 0.00055 -0.00008 0.00616 0.00413 2.10681 A23 2.11400 -0.00032 0.00795 -0.00108 0.00492 2.11892 A24 2.03363 -0.00016 0.01540 -0.00351 0.00991 2.04354 A25 2.00312 -0.00080 0.02159 -0.00470 0.01685 2.01997 A26 2.01946 -0.00044 0.00506 -0.00372 0.00130 2.02076 A27 2.25975 0.00125 -0.02729 0.00864 -0.01869 2.24106 D1 0.13532 -0.00018 0.05254 0.02251 0.07505 0.21037 D2 -3.02369 -0.00033 0.03669 0.00423 0.04092 -2.98277 D3 2.45527 0.00046 0.12712 0.02066 0.14942 2.60468 D4 -0.70374 0.00031 0.11127 0.00238 0.11528 -0.58846 D5 -1.99494 0.00045 0.14752 0.02252 0.16867 -1.82627 D6 1.12923 0.00030 0.13167 0.00423 0.13453 1.26377 D7 -0.15396 0.00028 -0.06904 -0.02760 -0.09733 -0.25129 D8 3.00782 0.00046 -0.05862 0.00037 -0.05905 2.94877 D9 -2.46100 -0.00005 -0.18329 -0.01703 -0.19934 -2.66034 D10 0.70079 0.00012 -0.17286 0.01094 -0.16107 0.53973 D11 1.96584 -0.00057 -0.16580 -0.03186 -0.19729 1.76856 D12 -1.15556 -0.00040 -0.15537 -0.00389 -0.15901 -1.31456 D13 0.61101 -0.00075 -0.28590 -0.00169 -0.28810 0.32291 D14 -2.57075 -0.00056 -0.30305 0.00384 -0.29972 -2.87047 D15 2.98238 0.00012 -0.21677 -0.00550 -0.22124 2.76114 D16 -0.19938 0.00030 -0.23392 0.00003 -0.23286 -0.43224 D17 -1.32881 0.00005 -0.26243 0.00427 -0.25867 -1.58748 D18 1.77262 0.00024 -0.27958 0.00981 -0.27029 1.50232 D19 -0.06957 -0.00000 -0.01527 -0.00897 -0.02432 -0.09389 D20 3.10979 0.00003 -0.01139 -0.01608 -0.02753 3.08225 D21 3.09019 0.00015 0.00131 0.01005 0.01148 3.10166 D22 -0.01364 0.00018 0.00519 0.00295 0.00827 -0.00538 D23 0.01742 0.00017 -0.00927 -0.00015 -0.00943 0.00799 D24 -3.09427 0.00005 0.00203 -0.00896 -0.00683 -3.10110 D25 3.12170 0.00015 -0.01304 0.00687 -0.00620 3.11550 D26 0.01002 0.00004 -0.00174 -0.00194 -0.00360 0.00642 D27 -0.03188 -0.00010 -0.00475 -0.00480 -0.00947 -0.04135 D28 3.13182 -0.00050 0.05501 -0.03791 0.01747 -3.13389 D29 3.07984 0.00002 -0.01614 0.00402 -0.01218 3.06766 D30 -0.03965 -0.00039 0.04362 -0.02909 0.01477 -0.02489 D31 0.10063 -0.00021 0.04423 0.01827 0.06270 0.16333 D32 -3.06179 -0.00040 0.03340 -0.01063 0.02275 -3.03904 D33 -3.06364 0.00017 -0.01721 0.05214 0.03550 -3.02814 D34 0.05713 -0.00002 -0.02804 0.02325 -0.00446 0.05267 D35 2.99375 0.00044 0.00850 0.02938 0.03790 3.03165 D36 0.13430 0.00017 -0.08361 0.02333 -0.06057 0.07374 D37 -0.12434 0.00003 0.07208 -0.00580 0.06657 -0.05777 D38 -2.98378 -0.00024 -0.02003 -0.01185 -0.03190 -3.01568 Item Value Threshold Converged? Maximum Force 0.003812 0.000450 NO RMS Force 0.000696 0.000300 NO Maximum Displacement 0.595561 0.001800 NO RMS Displacement 0.114641 0.001200 NO Predicted change in Energy=-4.251727D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.238963 -0.184015 0.119518 2 6 0 -0.000411 -0.169249 1.563142 3 6 0 1.057124 0.054473 2.394633 4 6 0 2.362482 0.152885 1.875866 5 6 0 2.676304 0.041283 0.492016 6 6 0 1.616236 -0.227243 -0.358539 7 1 0 1.773562 -0.421646 -1.411922 8 7 0 3.958205 0.136645 0.055084 9 1 0 4.186703 -0.036243 -0.910250 10 1 0 4.726364 0.225501 0.698913 11 1 0 3.179219 0.293129 2.577531 12 1 0 0.908778 0.126865 3.464052 13 1 0 -1.014554 -0.287732 1.920213 14 7 0 -0.722210 -1.138387 -0.702474 15 8 0 -1.736421 -1.468826 -0.141573 16 8 0 -0.369726 -1.395017 -1.830684 17 1 0 -0.167898 0.792397 -0.227152 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.463410 0.000000 3 C 2.429488 1.363748 0.000000 4 C 2.776255 2.405167 1.408106 0.000000 5 C 2.475913 2.890750 2.498372 1.423368 0.000000 6 C 1.458523 2.511926 2.823460 2.386199 1.385386 7 H 2.181002 3.472995 3.902542 3.389168 2.157366 8 N 3.733596 4.247170 3.727803 2.421124 1.357673 9 H 4.082512 4.864903 4.552444 3.335565 2.062442 10 H 4.543145 4.821320 4.045743 2.641672 2.068693 11 H 3.861942 3.369395 2.143290 1.085846 2.160028 12 H 3.425085 2.127855 1.082084 2.153200 3.458969 13 H 2.196489 1.081676 2.152679 3.405948 3.971199 14 N 1.584409 2.567731 3.765769 4.222623 3.790557 15 O 2.370876 2.758385 4.068990 4.847785 4.706804 16 O 2.374936 3.627253 4.689374 4.857929 4.090990 17 H 1.113148 2.039110 2.986464 3.351788 3.028342 6 7 8 9 10 6 C 0.000000 7 H 1.082663 0.000000 8 N 2.405892 2.690067 0.000000 9 H 2.635937 2.494686 1.006961 0.000000 10 H 3.316033 3.686932 1.006221 1.717309 0.000000 11 H 3.366632 4.289814 2.644626 3.645288 2.434633 12 H 3.903601 4.982353 4.573857 5.468630 4.714837 13 H 3.481009 4.346797 5.327957 5.926874 5.891784 14 N 2.533142 2.691823 4.909775 5.035406 5.788872 15 O 3.581748 3.876900 5.919880 6.142195 6.733852 16 O 2.734037 2.390920 4.963174 4.842986 5.915664 17 H 2.059141 2.578148 4.187409 4.485065 5.013259 11 12 13 14 15 11 H 0.000000 12 H 2.443044 0.000000 13 H 4.284529 2.500907 0.000000 14 N 5.294225 4.649831 2.772646 0.000000 15 O 5.887404 4.748036 2.483352 1.205165 0.000000 16 O 5.905693 5.655523 3.963724 1.209530 2.174029 17 H 4.395305 3.902199 2.548467 2.064249 2.753311 16 17 16 O 0.000000 17 H 2.719712 0.000000 Stoichiometry C6H7N2O2(1+) Framework group C1[X(C6H7N2O2)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.596654 0.135379 0.427111 2 6 0 0.302760 1.542297 0.151833 3 6 0 -0.993194 1.903503 -0.071420 4 6 0 -2.002264 0.924379 -0.147947 5 6 0 -1.766444 -0.470971 0.004913 6 6 0 -0.448239 -0.854419 0.190917 7 1 0 -0.163592 -1.898527 0.222118 8 7 0 -2.782227 -1.366907 -0.088675 9 1 0 -2.597889 -2.356743 -0.074017 10 1 0 -3.715461 -1.078188 -0.329915 11 1 0 -3.014126 1.252974 -0.365252 12 1 0 -1.254998 2.942327 -0.223761 13 1 0 1.115245 2.255706 0.182485 14 7 0 2.021649 -0.352974 -0.064064 15 8 0 2.826518 0.517113 -0.282140 16 8 0 2.177439 -1.551230 -0.117671 17 1 0 0.787562 0.113544 1.523549 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5535365 0.9814451 0.7243476 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 332 symmetry adapted cartesian basis functions of A symmetry. There are 312 symmetry adapted basis functions of A symmetry. 312 basis functions, 476 primitive gaussians, 332 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 509.3083067964 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 312 RedAO= T EigKep= 2.59D-06 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Initial guess from the checkpoint file: "/scratch/webmo-1704971/384803/Gau-13905.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999939 -0.000428 0.000385 -0.011064 Ang= -1.27 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -492.539422652 A.U. after 15 cycles NFock= 15 Conv=0.75D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.001293155 -0.004341952 -0.000543639 2 6 -0.003281303 0.000164507 -0.002363638 3 6 0.005703595 0.000682168 -0.001537656 4 6 -0.003607400 0.000580493 0.002179563 5 6 0.002541795 -0.001754358 0.000083681 6 6 0.000674842 0.002186362 -0.002695950 7 1 -0.000575586 0.000508671 -0.000698550 8 7 -0.003653501 0.000286833 0.001532531 9 1 0.000580447 0.000357772 -0.000093950 10 1 0.000414954 -0.000299401 0.000231380 11 1 0.000046925 -0.000246907 0.000071094 12 1 0.000217722 -0.000074600 0.000200413 13 1 -0.000365586 0.000526205 0.000330194 14 7 -0.001427475 -0.001660256 -0.003522955 15 8 -0.000336768 0.000104766 0.002092509 16 8 0.001205123 0.001308288 0.003871656 17 1 0.000569062 0.001671408 0.000863317 ------------------------------------------------------------------- Cartesian Forces: Max 0.005703595 RMS 0.001851145 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004501265 RMS 0.001145313 Search for a local minimum. Step number 12 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 11 12 DE= -1.21D-04 DEPred=-4.25D-04 R= 2.86D-01 Trust test= 2.86D-01 RLast= 8.28D-01 DXMaxT set to 1.57D+00 ITU= 0 1 1 0 1 1 1 0 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00155 0.00574 0.00895 0.01172 0.01406 Eigenvalues --- 0.01683 0.01924 0.02189 0.02654 0.02792 Eigenvalues --- 0.02853 0.03123 0.05217 0.06926 0.07404 Eigenvalues --- 0.13731 0.15329 0.15962 0.15991 0.16012 Eigenvalues --- 0.16068 0.16130 0.20838 0.21189 0.22044 Eigenvalues --- 0.23120 0.24514 0.25387 0.25928 0.29811 Eigenvalues --- 0.31182 0.32724 0.33229 0.33277 0.33579 Eigenvalues --- 0.34661 0.39911 0.44336 0.44518 0.49856 Eigenvalues --- 0.53723 0.55862 0.61492 0.93383 0.97679 RFO step: Lambda=-2.56451392D-04 EMin= 1.54998346D-03 Quartic linear search produced a step of -0.39378. Iteration 1 RMS(Cart)= 0.04084484 RMS(Int)= 0.00087313 Iteration 2 RMS(Cart)= 0.00133711 RMS(Int)= 0.00020844 Iteration 3 RMS(Cart)= 0.00000139 RMS(Int)= 0.00020843 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00020843 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76544 -0.00116 -0.00012 -0.00252 -0.00275 2.76269 R2 2.75621 0.00084 -0.00183 -0.00173 -0.00370 2.75251 R3 2.99410 -0.00078 0.03589 -0.01495 0.02094 3.01504 R4 2.10354 0.00099 -0.00472 0.00342 -0.00130 2.10224 R5 2.57711 0.00181 0.00126 0.00164 0.00292 2.58003 R6 2.04407 0.00039 0.00047 0.00002 0.00049 2.04456 R7 2.66094 -0.00450 -0.00458 -0.00159 -0.00603 2.65490 R8 2.04484 0.00016 0.00027 -0.00021 0.00006 2.04491 R9 2.68978 0.00029 0.00095 0.00156 0.00263 2.69240 R10 2.05195 0.00005 0.00036 -0.00038 -0.00001 2.05194 R11 2.61800 0.00146 -0.00119 0.00042 -0.00079 2.61721 R12 2.56563 -0.00302 0.00013 -0.00247 -0.00234 2.56329 R13 2.04594 0.00050 0.00015 0.00045 0.00060 2.04654 R14 1.90288 0.00016 0.00053 -0.00015 0.00038 1.90326 R15 1.90148 0.00044 0.00054 0.00020 0.00074 1.90222 R16 2.27743 0.00123 -0.00233 0.00162 -0.00071 2.27672 R17 2.28568 -0.00354 -0.00434 -0.00046 -0.00480 2.28088 A1 2.06928 0.00124 0.00085 0.00682 0.00811 2.07739 A2 2.00274 -0.00256 -0.02578 0.00266 -0.02280 1.97993 A3 1.81170 -0.00077 0.02013 -0.01676 0.00377 1.81548 A4 1.96595 0.00154 0.00035 0.00626 0.00732 1.97327 A5 1.84322 -0.00098 0.01589 -0.01391 0.00234 1.84555 A6 1.71637 0.00144 -0.00655 0.00992 0.00288 1.71925 A7 2.06721 -0.00082 0.00353 -0.00288 0.00041 2.06762 A8 2.06906 0.00067 -0.00045 0.00146 0.00118 2.07024 A9 2.14569 0.00015 -0.00264 0.00148 -0.00099 2.14470 A10 2.10101 0.00071 -0.00196 0.00105 -0.00095 2.10006 A11 2.10277 -0.00013 0.00035 0.00099 0.00135 2.10413 A12 2.07889 -0.00058 0.00157 -0.00218 -0.00060 2.07829 A13 2.16168 0.00042 0.00042 0.00030 0.00079 2.16247 A14 2.05810 -0.00023 0.00107 -0.00111 -0.00007 2.05803 A15 2.06297 -0.00019 -0.00146 0.00086 -0.00064 2.06233 A16 2.03018 0.00064 0.00244 0.00090 0.00328 2.03346 A17 2.11245 -0.00179 -0.00390 -0.00332 -0.00714 2.10531 A18 2.13946 0.00116 0.00180 0.00240 0.00427 2.14373 A19 2.11248 -0.00202 0.00059 -0.00161 -0.00131 2.11116 A20 2.05042 0.00037 0.00273 -0.00349 -0.00053 2.04989 A21 2.11877 0.00167 -0.00279 0.00501 0.00246 2.12122 A22 2.10681 0.00072 -0.00163 0.00336 0.00220 2.10902 A23 2.11892 -0.00028 -0.00194 -0.00035 -0.00182 2.11710 A24 2.04354 -0.00044 -0.00390 -0.00005 -0.00347 2.04007 A25 2.01997 -0.00080 -0.00663 0.00131 -0.00533 2.01464 A26 2.02076 -0.00211 -0.00051 -0.00272 -0.00324 2.01752 A27 2.24106 0.00295 0.00736 0.00178 0.00913 2.25019 D1 0.21037 -0.00071 -0.02955 -0.01501 -0.04466 0.16571 D2 -2.98277 -0.00076 -0.01611 -0.01355 -0.02975 -3.01252 D3 2.60468 0.00016 -0.05884 0.00773 -0.05152 2.55317 D4 -0.58846 0.00011 -0.04540 0.00919 -0.03661 -0.62507 D5 -1.82627 0.00042 -0.06642 0.01112 -0.05495 -1.88123 D6 1.26377 0.00037 -0.05298 0.01258 -0.04004 1.22372 D7 -0.25129 0.00093 0.03833 0.02574 0.06426 -0.18704 D8 2.94877 0.00048 0.02325 0.02726 0.05079 2.99957 D9 -2.66034 0.00173 0.07850 0.00491 0.08317 -2.57717 D10 0.53973 0.00127 0.06342 0.00643 0.06970 0.60943 D11 1.76856 -0.00007 0.07769 -0.00200 0.07555 1.84410 D12 -1.31456 -0.00052 0.06261 -0.00048 0.06208 -1.25248 D13 0.32291 -0.00090 0.11345 -0.05471 0.05892 0.38183 D14 -2.87047 -0.00004 0.11803 -0.04751 0.07070 -2.79977 D15 2.76114 -0.00008 0.08712 -0.03297 0.05383 2.81497 D16 -0.43224 0.00079 0.09170 -0.02577 0.06560 -0.36663 D17 -1.58748 0.00002 0.10186 -0.04171 0.06028 -1.52720 D18 1.50232 0.00089 0.10644 -0.03451 0.07206 1.57438 D19 -0.09389 0.00038 0.00958 -0.00135 0.00817 -0.08572 D20 3.08225 0.00026 0.01084 0.00348 0.01432 3.09657 D21 3.10166 0.00041 -0.00452 -0.00287 -0.00748 3.09418 D22 -0.00538 0.00030 -0.00325 0.00196 -0.00134 -0.00671 D23 0.00799 0.00015 0.00371 0.00968 0.01340 0.02140 D24 -3.10110 -0.00002 0.00269 0.00757 0.01030 -3.09080 D25 3.11550 0.00027 0.00244 0.00498 0.00738 3.12289 D26 0.00642 0.00010 0.00142 0.00287 0.00428 0.01069 D27 -0.04135 -0.00019 0.00373 0.00052 0.00430 -0.03705 D28 -3.13389 -0.00053 -0.00688 0.00087 -0.00598 -3.13987 D29 3.06766 -0.00002 0.00480 0.00260 0.00742 3.07508 D30 -0.02489 -0.00036 -0.00581 0.00295 -0.00286 -0.02774 D31 0.16333 -0.00056 -0.02469 -0.01869 -0.04340 0.11993 D32 -3.03904 -0.00014 -0.00896 -0.02056 -0.02948 -3.06853 D33 -3.02814 -0.00031 -0.01398 -0.01922 -0.03322 -3.06136 D34 0.05267 0.00011 0.00175 -0.02109 -0.01931 0.03337 D35 3.03165 0.00043 -0.01492 0.01777 0.00282 3.03447 D36 0.07374 0.00041 0.02385 -0.00155 0.02235 0.09609 D37 -0.05777 0.00010 -0.02621 0.01820 -0.00807 -0.06584 D38 -3.01568 0.00008 0.01256 -0.00112 0.01146 -3.00422 Item Value Threshold Converged? Maximum Force 0.004501 0.000450 NO RMS Force 0.001145 0.000300 NO Maximum Displacement 0.187166 0.001800 NO RMS Displacement 0.040875 0.001200 NO Predicted change in Energy=-3.173036D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.238838 -0.162501 0.110723 2 6 0 -0.003506 -0.146840 1.552367 3 6 0 1.057215 0.052900 2.388429 4 6 0 2.361365 0.135321 1.872500 5 6 0 2.674213 0.047153 0.485313 6 6 0 1.611969 -0.175670 -0.374993 7 1 0 1.764456 -0.323094 -1.437001 8 7 0 3.959334 0.133441 0.059946 9 1 0 4.194367 -0.019644 -0.907369 10 1 0 4.724327 0.178665 0.712640 11 1 0 3.180512 0.246490 2.576548 12 1 0 0.910411 0.112280 3.458896 13 1 0 -1.018979 -0.259387 1.908365 14 7 0 -0.714200 -1.166754 -0.682231 15 8 0 -1.739113 -1.459471 -0.120640 16 8 0 -0.330003 -1.494061 -1.778630 17 1 0 -0.198488 0.795991 -0.246490 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461955 0.000000 3 C 2.429832 1.365293 0.000000 4 C 2.774469 2.403064 1.404914 0.000000 5 C 2.472918 2.889017 2.497312 1.424758 0.000000 6 C 1.456565 2.515016 2.827807 2.389463 1.384969 7 H 2.179162 3.477510 3.908385 3.394001 2.158711 8 N 3.732593 4.243816 3.721641 2.416373 1.356435 9 H 4.086946 4.867095 4.550743 3.333404 2.062739 10 H 4.538536 4.812847 4.033831 2.632630 2.066867 11 H 3.860183 3.367733 2.140387 1.085838 2.160865 12 H 3.425898 2.130080 1.082117 2.149989 3.457953 13 H 2.196134 1.081936 2.153733 3.403499 3.969724 14 N 1.595488 2.557096 3.748922 4.204896 3.783923 15 O 2.376542 2.744865 4.049956 4.830102 4.702610 16 O 2.380397 3.607928 4.656377 4.819658 4.065230 17 H 1.112458 2.040302 3.011938 3.388134 3.057565 6 7 8 9 10 6 C 0.000000 7 H 1.082981 0.000000 8 N 2.407248 2.695694 0.000000 9 H 2.641315 2.505406 1.007161 0.000000 10 H 3.315912 3.692365 1.006613 1.715988 0.000000 11 H 3.368997 4.293974 2.636784 3.638187 2.421181 12 H 3.908171 4.988863 4.566097 5.464983 4.700243 13 H 3.484626 4.352360 5.324900 5.929992 5.882789 14 N 2.547097 2.724917 4.907469 5.045847 5.773507 15 O 3.597581 3.911413 5.919652 6.156153 6.719665 16 O 2.734888 2.423764 4.942423 4.837657 5.877984 17 H 2.058736 2.553981 4.221416 4.516547 5.053229 11 12 13 14 15 11 H 0.000000 12 H 2.439244 0.000000 13 H 4.282301 2.502964 0.000000 14 N 5.271212 4.628631 2.761773 0.000000 15 O 5.864114 4.722654 2.464884 1.204788 0.000000 16 O 5.858397 5.616996 3.948802 1.206991 2.176170 17 H 4.437244 3.927722 2.535829 2.075620 2.734314 16 17 16 O 0.000000 17 H 2.758458 0.000000 Stoichiometry C6H7N2O2(1+) Framework group C1[X(C6H7N2O2)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.594825 0.127258 0.459605 2 6 0 0.318594 1.533094 0.168686 3 6 0 -0.969589 1.902769 -0.091987 4 6 0 -1.981954 0.932647 -0.180113 5 6 0 -1.764926 -0.462181 0.012993 6 6 0 -0.460183 -0.856628 0.258339 7 1 0 -0.192243 -1.901877 0.350595 8 7 0 -2.792128 -1.342067 -0.089832 9 1 0 -2.628015 -2.334766 -0.045235 10 1 0 -3.707974 -1.044802 -0.383310 11 1 0 -2.983421 1.264809 -0.436579 12 1 0 -1.218722 2.940570 -0.270536 13 1 0 1.137012 2.239909 0.203196 14 7 0 2.016747 -0.363467 -0.072285 15 8 0 2.828769 0.507243 -0.256672 16 8 0 2.144513 -1.557575 -0.193153 17 1 0 0.814176 0.115789 1.550162 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5506956 0.9845253 0.7286964 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 332 symmetry adapted cartesian basis functions of A symmetry. There are 312 symmetry adapted basis functions of A symmetry. 312 basis functions, 476 primitive gaussians, 332 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 509.5268773762 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 312 RedAO= T EigKep= 2.64D-06 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Initial guess from the checkpoint file: "/scratch/webmo-1704971/384803/Gau-13905.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 -0.000355 -0.000080 0.003775 Ang= -0.43 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -492.539733047 A.U. after 14 cycles NFock= 14 Conv=0.26D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.001669717 -0.002099303 -0.000180710 2 6 -0.000797409 -0.000292793 -0.000990205 3 6 0.003451983 0.000594228 -0.001020495 4 6 -0.002568831 0.000166261 0.001100696 5 6 0.002011417 -0.001450670 0.000591373 6 6 0.000945381 0.000621575 -0.001745178 7 1 -0.000176531 -0.000194532 -0.000157735 8 7 -0.001996565 0.000563841 0.000714252 9 1 0.000311242 0.000172222 0.000016376 10 1 0.000123557 0.000009504 0.000020465 11 1 0.000115523 -0.000086201 -0.000025408 12 1 0.000000014 0.000106282 0.000170254 13 1 -0.000053851 0.000059081 0.000163911 14 7 0.000581594 -0.000495864 -0.001448646 15 8 -0.000154388 0.000221214 0.000415121 16 8 -0.000025317 0.000813785 0.002015693 17 1 -0.000098102 0.001291371 0.000360234 ------------------------------------------------------------------- Cartesian Forces: Max 0.003451983 RMS 0.001043286 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002894469 RMS 0.000596694 Search for a local minimum. Step number 13 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 11 12 13 DE= -3.10D-04 DEPred=-3.17D-04 R= 9.78D-01 TightC=F SS= 1.41D+00 RLast= 2.67D-01 DXNew= 2.6357D+00 8.0066D-01 Trust test= 9.78D-01 RLast= 2.67D-01 DXMaxT set to 1.57D+00 ITU= 1 0 1 1 0 1 1 1 0 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00164 0.00674 0.00899 0.01165 0.01441 Eigenvalues --- 0.01692 0.01944 0.02155 0.02633 0.02702 Eigenvalues --- 0.02856 0.03054 0.04932 0.06855 0.07382 Eigenvalues --- 0.13755 0.15384 0.15803 0.15992 0.15996 Eigenvalues --- 0.16034 0.16118 0.20535 0.20862 0.21910 Eigenvalues --- 0.23005 0.24559 0.25559 0.26241 0.28746 Eigenvalues --- 0.30643 0.32092 0.33234 0.33266 0.33325 Eigenvalues --- 0.34630 0.39281 0.44337 0.44499 0.49443 Eigenvalues --- 0.50648 0.54202 0.56606 0.93333 0.93992 RFO step: Lambda=-1.35137014D-04 EMin= 1.63970273D-03 Quartic linear search produced a step of 0.09769. Iteration 1 RMS(Cart)= 0.01045214 RMS(Int)= 0.00008974 Iteration 2 RMS(Cart)= 0.00011287 RMS(Int)= 0.00001736 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001736 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76269 -0.00046 -0.00027 -0.00089 -0.00117 2.76153 R2 2.75251 0.00153 -0.00036 0.00474 0.00437 2.75688 R3 3.01504 -0.00107 0.00205 -0.01189 -0.00985 3.00519 R4 2.10224 0.00104 -0.00013 0.00419 0.00406 2.10630 R5 2.58003 0.00092 0.00029 0.00185 0.00213 2.58216 R6 2.04456 0.00010 0.00005 -0.00004 0.00000 2.04457 R7 2.65490 -0.00289 -0.00059 -0.00490 -0.00549 2.64941 R8 2.04491 0.00017 0.00001 0.00041 0.00041 2.04532 R9 2.69240 -0.00014 0.00026 -0.00023 0.00004 2.69244 R10 2.05194 0.00006 -0.00000 0.00004 0.00004 2.05198 R11 2.61721 0.00118 -0.00008 0.00284 0.00277 2.61998 R12 2.56329 -0.00167 -0.00023 -0.00317 -0.00340 2.55989 R13 2.04654 0.00016 0.00006 0.00019 0.00025 2.04679 R14 1.90326 0.00003 0.00004 0.00001 0.00005 1.90331 R15 1.90222 0.00011 0.00007 0.00021 0.00028 1.90251 R16 2.27672 0.00027 -0.00007 0.00097 0.00090 2.27762 R17 2.28088 -0.00206 -0.00047 -0.00126 -0.00173 2.27915 A1 2.07739 -0.00012 0.00079 0.00072 0.00146 2.07885 A2 1.97993 -0.00024 -0.00223 0.00398 0.00175 1.98168 A3 1.81548 -0.00029 0.00037 -0.01101 -0.01066 1.80481 A4 1.97327 0.00039 0.00071 0.00262 0.00334 1.97661 A5 1.84555 -0.00008 0.00023 -0.00725 -0.00707 1.83849 A6 1.71925 0.00037 0.00028 0.00956 0.00986 1.72911 A7 2.06762 -0.00005 0.00004 -0.00122 -0.00120 2.06642 A8 2.07024 0.00017 0.00012 0.00145 0.00156 2.07180 A9 2.14470 -0.00012 -0.00010 -0.00050 -0.00060 2.14411 A10 2.10006 0.00050 -0.00009 0.00117 0.00107 2.10113 A11 2.10413 -0.00021 0.00013 -0.00071 -0.00057 2.10355 A12 2.07829 -0.00028 -0.00006 -0.00038 -0.00044 2.07785 A13 2.16247 0.00035 0.00008 0.00078 0.00086 2.16332 A14 2.05803 -0.00007 -0.00001 0.00037 0.00036 2.05839 A15 2.06233 -0.00027 -0.00006 -0.00107 -0.00114 2.06119 A16 2.03346 0.00030 0.00032 0.00109 0.00136 2.03483 A17 2.10531 -0.00081 -0.00070 -0.00178 -0.00252 2.10279 A18 2.14373 0.00053 0.00042 0.00126 0.00163 2.14536 A19 2.11116 -0.00096 -0.00013 -0.00364 -0.00380 2.10737 A20 2.04989 0.00026 -0.00005 -0.00084 -0.00089 2.04901 A21 2.12122 0.00070 0.00024 0.00418 0.00442 2.12564 A22 2.10902 0.00039 0.00022 0.00379 0.00396 2.11298 A23 2.11710 -0.00012 -0.00018 0.00016 -0.00006 2.11704 A24 2.04007 -0.00024 -0.00034 -0.00092 -0.00131 2.03876 A25 2.01464 -0.00011 -0.00052 0.00243 0.00190 2.01654 A26 2.01752 -0.00072 -0.00032 -0.00223 -0.00256 2.01496 A27 2.25019 0.00082 0.00089 0.00010 0.00098 2.25117 D1 0.16571 -0.00006 -0.00436 0.00832 0.00394 0.16966 D2 -3.01252 -0.00019 -0.00291 0.00032 -0.00259 -3.01512 D3 2.55317 0.00015 -0.00503 0.01864 0.01361 2.56677 D4 -0.62507 0.00002 -0.00358 0.01065 0.00707 -0.61800 D5 -1.88123 0.00034 -0.00537 0.02546 0.02007 -1.86115 D6 1.22372 0.00020 -0.00391 0.01747 0.01354 1.23726 D7 -0.18704 0.00020 0.00628 -0.00636 -0.00008 -0.18712 D8 2.99957 0.00014 0.00496 0.00101 0.00597 3.00554 D9 -2.57717 0.00025 0.00813 -0.01720 -0.00908 -2.58625 D10 0.60943 0.00019 0.00681 -0.00983 -0.00303 0.60640 D11 1.84410 -0.00031 0.00738 -0.02561 -0.01822 1.82588 D12 -1.25248 -0.00036 0.00607 -0.01824 -0.01217 -1.26465 D13 0.38183 -0.00001 0.00576 0.00178 0.00754 0.38937 D14 -2.79977 0.00003 0.00691 0.00904 0.01594 -2.78383 D15 2.81497 -0.00002 0.00526 0.01059 0.01584 2.83081 D16 -0.36663 0.00002 0.00641 0.01784 0.02425 -0.34239 D17 -1.52720 0.00020 0.00589 0.00813 0.01402 -1.51318 D18 1.57438 0.00025 0.00704 0.01538 0.02243 1.59681 D19 -0.08572 -0.00004 0.00080 -0.00544 -0.00466 -0.09037 D20 3.09657 -0.00011 0.00140 -0.00767 -0.00628 3.09030 D21 3.09418 0.00009 -0.00073 0.00287 0.00212 3.09630 D22 -0.00671 0.00003 -0.00013 0.00064 0.00050 -0.00621 D23 0.02140 0.00004 0.00131 0.00074 0.00205 0.02345 D24 -3.09080 -0.00007 0.00101 -0.00249 -0.00147 -3.09227 D25 3.12289 0.00010 0.00072 0.00293 0.00365 3.12654 D26 0.01069 -0.00001 0.00042 -0.00030 0.00012 0.01081 D27 -0.03705 -0.00000 0.00042 0.00107 0.00150 -0.03555 D28 -3.13987 -0.00047 -0.00058 -0.01517 -0.01572 3.12759 D29 3.07508 0.00011 0.00073 0.00433 0.00506 3.08014 D30 -0.02774 -0.00035 -0.00028 -0.01190 -0.01217 -0.03991 D31 0.11993 -0.00015 -0.00424 0.00163 -0.00260 0.11733 D32 -3.06853 -0.00011 -0.00288 -0.00618 -0.00908 -3.07761 D33 -3.06136 0.00029 -0.00325 0.01818 0.01498 -3.04639 D34 0.03337 0.00033 -0.00189 0.01037 0.00850 0.04187 D35 3.03447 0.00037 0.00028 0.02122 0.02150 3.05597 D36 0.09609 0.00022 0.00218 0.00344 0.00562 0.10171 D37 -0.06584 -0.00012 -0.00079 0.00394 0.00316 -0.06267 D38 -3.00422 -0.00026 0.00112 -0.01384 -0.01272 -3.01693 Item Value Threshold Converged? Maximum Force 0.002894 0.000450 NO RMS Force 0.000597 0.000300 NO Maximum Displacement 0.038862 0.001800 NO RMS Displacement 0.010459 0.001200 NO Predicted change in Energy=-7.048844D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.239010 -0.172090 0.110069 2 6 0 -0.002980 -0.153411 1.551110 3 6 0 1.059332 0.051080 2.385847 4 6 0 2.361011 0.129481 1.870951 5 6 0 2.675260 0.035129 0.484468 6 6 0 1.613509 -0.188419 -0.378612 7 1 0 1.762882 -0.332414 -1.441668 8 7 0 3.958421 0.136565 0.062280 9 1 0 4.199468 -0.001489 -0.905845 10 1 0 4.721420 0.192755 0.716686 11 1 0 3.180119 0.245989 2.574216 12 1 0 0.912486 0.118704 3.456041 13 1 0 -1.018323 -0.261100 1.908983 14 7 0 -0.720824 -1.161873 -0.682415 15 8 0 -1.754248 -1.438906 -0.127483 16 8 0 -0.328454 -1.503952 -1.770371 17 1 0 -0.185372 0.798768 -0.235884 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461337 0.000000 3 C 2.429382 1.366423 0.000000 4 C 2.773903 2.402245 1.402010 0.000000 5 C 2.473545 2.888986 2.495339 1.424777 0.000000 6 C 1.458878 2.517556 2.829612 2.391726 1.386432 7 H 2.180775 3.479516 3.910489 3.397727 2.162757 8 N 3.732502 4.241863 3.716313 2.413101 1.354635 9 H 4.092238 4.870346 4.549555 3.332817 2.063376 10 H 4.537962 4.809995 4.027041 2.628282 2.065320 11 H 3.859654 3.367252 2.138039 1.085861 2.160183 12 H 3.425442 2.130936 1.082336 2.147289 3.456096 13 H 2.196565 1.081939 2.154416 3.402044 3.969830 14 N 1.590277 2.553611 3.748926 4.205351 3.785210 15 O 2.373675 2.745380 4.056245 4.836211 4.708270 16 O 2.373168 3.600295 4.649540 4.812540 4.058985 17 H 1.114608 2.033042 2.996966 3.372057 3.047173 6 7 8 9 10 6 C 0.000000 7 H 1.083114 0.000000 8 N 2.408031 2.702257 0.000000 9 H 2.645770 2.516658 1.007189 0.000000 10 H 3.317240 3.699627 1.006763 1.715451 0.000000 11 H 3.370782 4.297724 2.632023 3.634713 2.414303 12 H 3.910284 4.991416 4.560225 5.463034 4.692284 13 H 3.487823 4.355118 5.323197 5.934306 5.879814 14 N 2.547355 2.726401 4.912825 5.060206 5.780184 15 O 3.601190 3.914284 5.928972 6.174039 6.731213 16 O 2.727423 2.419552 4.942388 4.848389 5.879242 17 H 2.056911 2.555226 4.206951 4.507336 5.035003 11 12 13 14 15 11 H 0.000000 12 H 2.436386 0.000000 13 H 4.280957 2.503131 0.000000 14 N 5.273052 4.629730 2.759572 0.000000 15 O 5.872481 4.730673 2.464955 1.205265 0.000000 16 O 5.852163 5.611445 3.944394 1.206076 2.176282 17 H 4.419136 3.911277 2.533295 2.080916 2.735016 16 17 16 O 0.000000 17 H 2.770856 0.000000 Stoichiometry C6H7N2O2(1+) Framework group C1[X(C6H7N2O2)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.596723 0.124831 0.450621 2 6 0 0.321297 1.530474 0.161115 3 6 0 -0.969117 1.900784 -0.093469 4 6 0 -1.980154 0.933524 -0.182037 5 6 0 -1.764721 -0.462217 0.006340 6 6 0 -0.459506 -0.861292 0.249956 7 1 0 -0.191039 -1.906070 0.347414 8 7 0 -2.797436 -1.334651 -0.079630 9 1 0 -2.644510 -2.328429 -0.020907 10 1 0 -3.715390 -1.032325 -0.361644 11 1 0 -2.982814 1.267074 -0.432059 12 1 0 -1.219197 2.939734 -0.265209 13 1 0 1.138721 2.238355 0.197345 14 7 0 2.018479 -0.363739 -0.067927 15 8 0 2.836726 0.504998 -0.236543 16 8 0 2.138397 -1.555962 -0.205200 17 1 0 0.798811 0.121483 1.546750 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5614876 0.9834928 0.7283318 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 332 symmetry adapted cartesian basis functions of A symmetry. There are 312 symmetry adapted basis functions of A symmetry. 312 basis functions, 476 primitive gaussians, 332 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 509.6720369083 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 312 RedAO= T EigKep= 2.66D-06 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Initial guess from the checkpoint file: "/scratch/webmo-1704971/384803/Gau-13905.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000152 0.000061 0.000629 Ang= -0.07 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -492.539815624 A.U. after 12 cycles NFock= 12 Conv=0.38D-08 -V/T= 2.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.000812065 -0.000940778 -0.000358590 2 6 -0.000148743 0.000002252 -0.000336908 3 6 0.001591521 0.000246244 -0.000294588 4 6 -0.001294463 -0.000069736 0.000612698 5 6 0.000270133 0.000079672 -0.000314662 6 6 0.000345314 0.000516459 -0.000208859 7 1 0.000080903 -0.000208623 0.000112915 8 7 -0.000381993 0.000024944 0.000306695 9 1 0.000061401 -0.000001345 -0.000000396 10 1 0.000040003 -0.000051671 -0.000029829 11 1 0.000108709 -0.000035369 -0.000028891 12 1 -0.000084173 -0.000025875 0.000047921 13 1 -0.000099696 -0.000079574 0.000014784 14 7 0.001006981 -0.000428608 0.000079357 15 8 -0.000241887 0.000475419 0.000144464 16 8 -0.000385620 0.000160241 0.000038105 17 1 -0.000056324 0.000336346 0.000215783 ------------------------------------------------------------------- Cartesian Forces: Max 0.001591521 RMS 0.000428262 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001295324 RMS 0.000240864 Search for a local minimum. Step number 14 out of a maximum of 92 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 11 12 13 14 DE= -8.26D-05 DEPred=-7.05D-05 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 7.36D-02 DXNew= 2.6357D+00 2.2069D-01 Trust test= 1.17D+00 RLast= 7.36D-02 DXMaxT set to 1.57D+00 ITU= 1 1 0 1 1 0 1 1 1 0 -1 1 1 0 Eigenvalues --- 0.00158 0.00597 0.00901 0.01198 0.01416 Eigenvalues --- 0.01707 0.01954 0.02286 0.02601 0.02677 Eigenvalues --- 0.02857 0.03031 0.04983 0.06695 0.07620 Eigenvalues --- 0.13297 0.15550 0.15726 0.15984 0.16000 Eigenvalues --- 0.16050 0.16115 0.19487 0.21365 0.21943 Eigenvalues --- 0.23062 0.24650 0.25747 0.26083 0.29321 Eigenvalues --- 0.30641 0.31965 0.33225 0.33259 0.33301 Eigenvalues --- 0.34680 0.39362 0.44339 0.44475 0.46323 Eigenvalues --- 0.50227 0.54053 0.56384 0.93503 0.93984 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 RFO step: Lambda=-3.82867586D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.43556 -0.43556 Iteration 1 RMS(Cart)= 0.00650053 RMS(Int)= 0.00003067 Iteration 2 RMS(Cart)= 0.00003632 RMS(Int)= 0.00001221 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001221 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76153 -0.00012 -0.00051 -0.00035 -0.00086 2.76067 R2 2.75688 0.00041 0.00190 0.00040 0.00231 2.75919 R3 3.00519 -0.00049 -0.00429 -0.00278 -0.00706 2.99812 R4 2.10630 0.00025 0.00177 0.00057 0.00234 2.10864 R5 2.58216 0.00038 0.00093 0.00053 0.00146 2.58362 R6 2.04457 0.00011 0.00000 0.00037 0.00037 2.04494 R7 2.64941 -0.00130 -0.00239 -0.00161 -0.00401 2.64541 R8 2.04532 0.00006 0.00018 0.00011 0.00029 2.04561 R9 2.69244 0.00012 0.00002 0.00054 0.00055 2.69299 R10 2.05198 0.00006 0.00002 0.00014 0.00016 2.05214 R11 2.61998 0.00007 0.00120 -0.00058 0.00063 2.62061 R12 2.55989 -0.00035 -0.00148 -0.00046 -0.00194 2.55795 R13 2.04679 -0.00007 0.00011 -0.00032 -0.00021 2.04658 R14 1.90331 0.00002 0.00002 0.00003 0.00005 1.90336 R15 1.90251 0.00001 0.00012 -0.00004 0.00008 1.90259 R16 2.27762 0.00016 0.00039 0.00031 0.00070 2.27832 R17 2.27915 -0.00021 -0.00075 0.00027 -0.00048 2.27867 A1 2.07885 -0.00022 0.00064 -0.00008 0.00053 2.07938 A2 1.98168 -0.00030 0.00076 -0.00007 0.00066 1.98234 A3 1.80481 -0.00005 -0.00464 -0.00410 -0.00877 1.79605 A4 1.97661 0.00058 0.00145 0.00460 0.00604 1.98264 A5 1.83849 -0.00002 -0.00308 -0.00168 -0.00480 1.83368 A6 1.72911 0.00001 0.00429 -0.00019 0.00413 1.73323 A7 2.06642 0.00011 -0.00052 0.00023 -0.00028 2.06614 A8 2.07180 -0.00008 0.00068 -0.00046 0.00021 2.07201 A9 2.14411 -0.00003 -0.00026 0.00029 0.00002 2.14413 A10 2.10113 0.00008 0.00047 -0.00019 0.00028 2.10141 A11 2.10355 -0.00012 -0.00025 -0.00048 -0.00073 2.10282 A12 2.07785 0.00004 -0.00019 0.00060 0.00040 2.07826 A13 2.16332 0.00012 0.00037 0.00023 0.00060 2.16392 A14 2.05839 0.00003 0.00016 0.00029 0.00045 2.05884 A15 2.06119 -0.00016 -0.00050 -0.00057 -0.00107 2.06012 A16 2.03483 0.00011 0.00059 0.00014 0.00073 2.03556 A17 2.10279 -0.00029 -0.00110 -0.00087 -0.00200 2.10079 A18 2.14536 0.00018 0.00071 0.00055 0.00124 2.14659 A19 2.10737 -0.00019 -0.00165 -0.00024 -0.00188 2.10549 A20 2.04901 0.00018 -0.00039 0.00079 0.00039 2.04939 A21 2.12564 0.00002 0.00192 -0.00021 0.00170 2.12734 A22 2.11298 0.00004 0.00173 -0.00010 0.00161 2.11459 A23 2.11704 0.00002 -0.00003 0.00009 0.00004 2.11709 A24 2.03876 -0.00007 -0.00057 -0.00007 -0.00066 2.03810 A25 2.01654 -0.00067 0.00083 -0.00336 -0.00254 2.01399 A26 2.01496 0.00058 -0.00112 0.00306 0.00194 2.01689 A27 2.25117 0.00007 0.00043 0.00005 0.00047 2.25164 D1 0.16966 -0.00009 0.00172 -0.00088 0.00084 0.17050 D2 -3.01512 -0.00010 -0.00113 0.00062 -0.00051 -3.01562 D3 2.56677 0.00022 0.00593 0.00673 0.01265 2.57942 D4 -0.61800 0.00021 0.00308 0.00822 0.01130 -0.60670 D5 -1.86115 0.00009 0.00874 0.00434 0.01306 -1.84809 D6 1.23726 0.00008 0.00590 0.00583 0.01171 1.24897 D7 -0.18712 0.00010 -0.00004 0.00069 0.00065 -0.18647 D8 3.00554 -0.00002 0.00260 -0.00685 -0.00425 3.00129 D9 -2.58625 0.00014 -0.00396 -0.00504 -0.00902 -2.59527 D10 0.60640 0.00002 -0.00132 -0.01258 -0.01391 0.59249 D11 1.82588 -0.00011 -0.00794 -0.00586 -0.01378 1.81209 D12 -1.26465 -0.00023 -0.00530 -0.01339 -0.01868 -1.28333 D13 0.38937 0.00024 0.00328 -0.00010 0.00317 0.39254 D14 -2.78383 -0.00024 0.00694 -0.00768 -0.00075 -2.78458 D15 2.83081 0.00022 0.00690 0.00515 0.01206 2.84287 D16 -0.34239 -0.00027 0.01056 -0.00243 0.00814 -0.33425 D17 -1.51318 0.00040 0.00611 0.00468 0.01080 -1.50238 D18 1.59681 -0.00009 0.00977 -0.00290 0.00688 1.60369 D19 -0.09037 0.00003 -0.00203 0.00007 -0.00197 -0.09234 D20 3.09030 0.00002 -0.00273 0.00225 -0.00049 3.08981 D21 3.09630 0.00004 0.00092 -0.00148 -0.00056 3.09574 D22 -0.00621 0.00003 0.00022 0.00070 0.00092 -0.00530 D23 0.02345 0.00001 0.00089 0.00100 0.00190 0.02535 D24 -3.09227 0.00002 -0.00064 0.00359 0.00295 -3.08932 D25 3.12654 0.00001 0.00159 -0.00117 0.00042 3.12695 D26 0.01081 0.00002 0.00005 0.00142 0.00147 0.01228 D27 -0.03555 -0.00003 0.00065 -0.00123 -0.00057 -0.03612 D28 3.12759 0.00001 -0.00685 0.00799 0.00115 3.12874 D29 3.08014 -0.00004 0.00220 -0.00380 -0.00160 3.07854 D30 -0.03991 0.00001 -0.00530 0.00541 0.00012 -0.03979 D31 0.11733 -0.00002 -0.00113 0.00033 -0.00080 0.11653 D32 -3.07761 0.00011 -0.00396 0.00824 0.00427 -3.07333 D33 -3.04639 -0.00007 0.00652 -0.00915 -0.00261 -3.04900 D34 0.04187 0.00006 0.00370 -0.00125 0.00246 0.04432 D35 3.05597 -0.00003 0.00936 -0.00355 0.00581 3.06178 D36 0.10171 0.00001 0.00245 -0.00307 -0.00063 0.10108 D37 -0.06267 0.00002 0.00138 0.00628 0.00766 -0.05502 D38 -3.01693 0.00007 -0.00554 0.00675 0.00122 -3.01572 Item Value Threshold Converged? Maximum Force 0.001295 0.000450 NO RMS Force 0.000241 0.000300 YES Maximum Displacement 0.028166 0.001800 NO RMS Displacement 0.006500 0.001200 NO Predicted change in Energy=-1.917798D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.240221 -0.180225 0.108896 2 6 0 -0.001577 -0.159618 1.549483 3 6 0 1.060801 0.051277 2.383807 4 6 0 2.360343 0.131725 1.869602 5 6 0 2.675773 0.035652 0.483207 6 6 0 1.615600 -0.192778 -0.381070 7 1 0 1.765345 -0.342295 -1.443200 8 7 0 3.958940 0.138402 0.064662 9 1 0 4.203691 0.004611 -0.903159 10 1 0 4.720105 0.197149 0.721041 11 1 0 3.179608 0.250498 2.572438 12 1 0 0.913255 0.120875 3.453932 13 1 0 -1.016665 -0.269642 1.907955 14 7 0 -0.724927 -1.159507 -0.682685 15 8 0 -1.761870 -1.424001 -0.127394 16 8 0 -0.337168 -1.504815 -1.770992 17 1 0 -0.178758 0.797511 -0.228148 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.460883 0.000000 3 C 2.429437 1.367194 0.000000 4 C 2.773502 2.401254 1.399889 0.000000 5 C 2.473585 2.888473 2.494125 1.425067 0.000000 6 C 1.460100 2.518609 2.830532 2.392795 1.386767 7 H 2.182034 3.480162 3.911172 3.399025 2.163970 8 N 3.732606 4.240189 3.712847 2.411092 1.353608 9 H 4.094816 4.871006 4.547976 3.332010 2.063373 10 H 4.537233 4.807065 4.022011 2.625252 2.064446 11 H 3.859346 3.366685 2.136496 1.085947 2.159837 12 H 3.425331 2.131319 1.082488 2.145759 3.455276 13 H 2.196445 1.082133 2.155293 3.400993 3.969535 14 N 1.586539 2.550605 3.749426 4.207177 3.788465 15 O 2.368794 2.740295 4.055866 4.837450 4.711274 16 O 2.371054 3.598295 4.651677 4.817546 4.065989 17 H 1.115845 2.026687 2.985914 3.360188 3.038882 6 7 8 9 10 6 C 0.000000 7 H 1.083004 0.000000 8 N 2.408236 2.704917 0.000000 9 H 2.647595 2.521413 1.007215 0.000000 10 H 3.317324 3.702100 1.006805 1.715162 0.000000 11 H 3.371324 4.298476 2.628472 3.631664 2.409076 12 H 3.911381 4.992242 4.556715 5.461202 4.686855 13 H 3.489178 4.356041 5.321736 5.935461 5.876835 14 N 2.550215 2.729041 4.917489 5.069029 5.784404 15 O 3.603826 3.916973 5.933436 6.183095 6.735278 16 O 2.732512 2.424759 4.952406 4.863219 5.889220 17 H 2.055183 2.560282 4.200084 4.504463 5.025958 11 12 13 14 15 11 H 0.000000 12 H 2.435198 0.000000 13 H 4.280280 2.503426 0.000000 14 N 5.275352 4.629754 2.754703 0.000000 15 O 5.874628 4.729570 2.455712 1.205636 0.000000 16 O 5.857834 5.613043 3.939800 1.205822 2.176631 17 H 4.406941 3.899749 2.530582 2.082024 2.729746 16 17 16 O 0.000000 17 H 2.775998 0.000000 Stoichiometry C6H7N2O2(1+) Framework group C1[X(C6H7N2O2)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.597707 0.121504 0.441369 2 6 0 0.322212 1.527156 0.154273 3 6 0 -0.970085 1.898808 -0.092842 4 6 0 -1.980712 0.933920 -0.178346 5 6 0 -1.766468 -0.462617 0.007661 6 6 0 -0.460780 -0.864922 0.245260 7 1 0 -0.191805 -1.909996 0.336748 8 7 0 -2.801400 -1.330939 -0.077113 9 1 0 -2.653682 -2.325362 -0.015605 10 1 0 -3.719253 -1.025140 -0.355839 11 1 0 -2.984103 1.267980 -0.425108 12 1 0 -1.219678 2.938438 -0.262115 13 1 0 1.140355 2.234656 0.187411 14 7 0 2.019944 -0.363337 -0.067824 15 8 0 2.837775 0.508521 -0.224588 16 8 0 2.144239 -1.554592 -0.207353 17 1 0 0.790993 0.124829 1.540341 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5694678 0.9819079 0.7274939 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 332 symmetry adapted cartesian basis functions of A symmetry. There are 312 symmetry adapted basis functions of A symmetry. 312 basis functions, 476 primitive gaussians, 332 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 509.7184338848 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 312 RedAO= T EigKep= 2.67D-06 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Initial guess from the checkpoint file: "/scratch/webmo-1704971/384803/Gau-13905.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000243 0.000062 -0.000006 Ang= -0.03 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -492.539836045 A.U. after 12 cycles NFock= 12 Conv=0.34D-08 -V/T= 2.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.000039991 0.000052446 -0.000404810 2 6 0.000067765 -0.000058776 0.000183525 3 6 0.000271509 0.000080735 0.000117239 4 6 -0.000240254 -0.000078089 0.000193209 5 6 -0.000381293 -0.000014203 -0.000172560 6 6 -0.000324934 -0.000078948 0.000335627 7 1 0.000099248 -0.000042042 0.000025853 8 7 0.000435263 0.000100268 -0.000122768 9 1 -0.000032614 -0.000045366 -0.000006350 10 1 0.000006207 0.000003618 -0.000038946 11 1 0.000054465 0.000031376 -0.000050169 12 1 -0.000100317 -0.000021129 -0.000041619 13 1 0.000033909 -0.000041882 -0.000079659 14 7 0.000699307 0.000419112 0.000424780 15 8 -0.000366353 -0.000025041 -0.000108314 16 8 -0.000100449 -0.000205133 -0.000304283 17 1 -0.000081467 -0.000076946 0.000049245 ------------------------------------------------------------------- Cartesian Forces: Max 0.000699307 RMS 0.000208444 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000443915 RMS 0.000116177 Search for a local minimum. Step number 15 out of a maximum of 92 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 11 12 13 14 15 DE= -2.04D-05 DEPred=-1.92D-05 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 4.73D-02 DXNew= 2.6357D+00 1.4176D-01 Trust test= 1.06D+00 RLast= 4.73D-02 DXMaxT set to 1.57D+00 ITU= 1 1 1 0 1 1 0 1 1 1 0 -1 1 1 0 Eigenvalues --- 0.00155 0.00462 0.00889 0.01203 0.01461 Eigenvalues --- 0.01723 0.01946 0.02273 0.02587 0.02687 Eigenvalues --- 0.02860 0.03050 0.04996 0.06716 0.07376 Eigenvalues --- 0.14562 0.15504 0.15764 0.15979 0.16008 Eigenvalues --- 0.16080 0.16124 0.19790 0.21289 0.21968 Eigenvalues --- 0.23126 0.24422 0.25924 0.26835 0.29651 Eigenvalues --- 0.31250 0.32254 0.33243 0.33285 0.33409 Eigenvalues --- 0.34663 0.40136 0.44336 0.44498 0.47939 Eigenvalues --- 0.50469 0.54018 0.56591 0.93517 0.95025 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 RFO step: Lambda=-1.37034628D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.76301 0.79250 -0.55550 Iteration 1 RMS(Cart)= 0.00433538 RMS(Int)= 0.00002863 Iteration 2 RMS(Cart)= 0.00002624 RMS(Int)= 0.00001413 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001413 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76067 0.00015 -0.00045 0.00052 0.00008 2.76074 R2 2.75919 -0.00032 0.00188 -0.00163 0.00026 2.75945 R3 2.99812 -0.00026 -0.00380 0.00262 -0.00117 2.99695 R4 2.10864 -0.00005 0.00170 -0.00143 0.00027 2.10891 R5 2.58362 0.00011 0.00084 -0.00054 0.00030 2.58392 R6 2.04494 -0.00005 -0.00008 0.00011 0.00003 2.04496 R7 2.64541 -0.00009 -0.00210 0.00129 -0.00081 2.64459 R8 2.04561 -0.00003 0.00016 -0.00014 0.00003 2.04563 R9 2.69299 0.00016 -0.00011 0.00028 0.00016 2.69315 R10 2.05214 0.00001 -0.00001 0.00006 0.00005 2.05219 R11 2.62061 -0.00016 0.00139 -0.00132 0.00007 2.62068 R12 2.55795 0.00044 -0.00143 0.00140 -0.00003 2.55792 R13 2.04658 -0.00001 0.00019 -0.00021 -0.00002 2.04656 R14 1.90336 0.00000 0.00002 0.00002 0.00003 1.90339 R15 1.90259 -0.00002 0.00014 -0.00011 0.00003 1.90261 R16 2.27832 0.00027 0.00033 -0.00016 0.00018 2.27850 R17 2.27867 0.00030 -0.00085 0.00080 -0.00005 2.27863 A1 2.07938 -0.00011 0.00069 -0.00087 -0.00021 2.07917 A2 1.98234 0.00018 0.00081 -0.00092 -0.00014 1.98220 A3 1.79605 0.00002 -0.00384 0.00284 -0.00103 1.79501 A4 1.98264 -0.00008 0.00042 0.00044 0.00084 1.98348 A5 1.83368 0.00008 -0.00279 0.00269 -0.00015 1.83353 A6 1.73323 -0.00008 0.00450 -0.00397 0.00056 1.73379 A7 2.06614 0.00006 -0.00060 0.00068 0.00008 2.06622 A8 2.07201 -0.00010 0.00082 -0.00098 -0.00017 2.07184 A9 2.14413 0.00004 -0.00034 0.00041 0.00006 2.14420 A10 2.10141 -0.00008 0.00053 -0.00057 -0.00004 2.10136 A11 2.10282 -0.00007 -0.00015 -0.00019 -0.00034 2.10249 A12 2.07826 0.00015 -0.00034 0.00071 0.00037 2.07863 A13 2.16392 -0.00003 0.00033 -0.00023 0.00010 2.16402 A14 2.05884 0.00009 0.00010 0.00019 0.00029 2.05912 A15 2.06012 -0.00006 -0.00038 -0.00001 -0.00038 2.05974 A16 2.03556 -0.00002 0.00059 -0.00046 0.00011 2.03567 A17 2.10079 0.00011 -0.00093 0.00079 -0.00016 2.10062 A18 2.14659 -0.00010 0.00061 -0.00052 0.00007 2.14667 A19 2.10549 0.00017 -0.00167 0.00144 -0.00021 2.10529 A20 2.04939 0.00002 -0.00058 0.00090 0.00031 2.04970 A21 2.12734 -0.00019 0.00205 -0.00214 -0.00009 2.12725 A22 2.11459 -0.00007 0.00182 -0.00169 0.00009 2.11468 A23 2.11709 0.00007 -0.00004 0.00009 0.00001 2.11710 A24 2.03810 0.00000 -0.00057 0.00033 -0.00027 2.03783 A25 2.01399 0.00012 0.00166 -0.00212 -0.00047 2.01353 A26 2.01689 0.00020 -0.00188 0.00248 0.00060 2.01750 A27 2.25164 -0.00033 0.00043 -0.00058 -0.00014 2.25149 D1 0.17050 0.00004 0.00199 -0.00084 0.00116 0.17166 D2 -3.01562 0.00005 -0.00132 0.00188 0.00056 -3.01506 D3 2.57942 0.00000 0.00456 -0.00241 0.00215 2.58157 D4 -0.60670 0.00001 0.00125 0.00031 0.00156 -0.60515 D5 -1.84809 -0.00001 0.00805 -0.00583 0.00220 -1.84589 D6 1.24897 -0.00001 0.00474 -0.00312 0.00161 1.25058 D7 -0.18647 -0.00005 -0.00020 -0.00081 -0.00101 -0.18749 D8 3.00129 -0.00002 0.00433 -0.00551 -0.00119 3.00010 D9 -2.59527 -0.00011 -0.00291 0.00130 -0.00162 -2.59689 D10 0.59249 -0.00008 0.00162 -0.00340 -0.00180 0.59069 D11 1.81209 -0.00003 -0.00686 0.00430 -0.00255 1.80955 D12 -1.28333 0.00001 -0.00233 -0.00041 -0.00272 -1.28605 D13 0.39254 0.00016 0.00344 0.00952 0.01294 0.40548 D14 -2.78458 0.00003 0.00903 0.00375 0.01277 -2.77181 D15 2.84287 0.00010 0.00594 0.00751 0.01346 2.85633 D16 -0.33425 -0.00003 0.01154 0.00174 0.01328 -0.32097 D17 -1.50238 0.00012 0.00523 0.00863 0.01387 -1.48850 D18 1.60369 -0.00001 0.01083 0.00286 0.01370 1.61739 D19 -0.09234 -0.00003 -0.00212 0.00157 -0.00056 -0.09291 D20 3.08981 -0.00002 -0.00337 0.00286 -0.00051 3.08929 D21 3.09574 -0.00002 0.00131 -0.00123 0.00006 3.09580 D22 -0.00530 -0.00001 0.00006 0.00006 0.00011 -0.00519 D23 0.02535 -0.00000 0.00069 -0.00091 -0.00022 0.02514 D24 -3.08932 -0.00001 -0.00152 0.00126 -0.00025 -3.08957 D25 3.12695 -0.00002 0.00193 -0.00220 -0.00028 3.12667 D26 0.01228 -0.00002 -0.00028 -0.00004 -0.00032 0.01196 D27 -0.03612 0.00001 0.00097 -0.00063 0.00034 -0.03578 D28 3.12874 0.00001 -0.00901 0.00819 -0.00080 3.12794 D29 3.07854 0.00002 0.00319 -0.00280 0.00039 3.07892 D30 -0.03979 0.00001 -0.00679 0.00603 -0.00075 -0.04054 D31 0.11653 0.00003 -0.00126 0.00155 0.00029 0.11682 D32 -3.07333 0.00000 -0.00606 0.00656 0.00049 -3.07285 D33 -3.04900 0.00004 0.00894 -0.00751 0.00146 -3.04754 D34 0.04432 0.00001 0.00414 -0.00250 0.00165 0.04598 D35 3.06178 -0.00003 0.01056 -0.01148 -0.00092 3.06086 D36 0.10108 -0.00000 0.00327 -0.00301 0.00025 0.10133 D37 -0.05502 -0.00003 -0.00006 -0.00208 -0.00213 -0.05715 D38 -3.01572 -0.00000 -0.00735 0.00639 -0.00096 -3.01668 Item Value Threshold Converged? Maximum Force 0.000444 0.000450 YES RMS Force 0.000116 0.000300 YES Maximum Displacement 0.024477 0.001800 NO RMS Displacement 0.004336 0.001200 NO Predicted change in Energy=-4.613052D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.240276 -0.181255 0.108895 2 6 0 -0.001007 -0.161687 1.549623 3 6 0 1.061505 0.049974 2.383842 4 6 0 2.360456 0.131462 1.869474 5 6 0 2.675791 0.035537 0.482959 6 6 0 1.615708 -0.193475 -0.381335 7 1 0 1.765667 -0.343333 -1.443376 8 7 0 3.958758 0.140309 0.064347 9 1 0 4.203897 0.005929 -0.903313 10 1 0 4.719881 0.200263 0.720686 11 1 0 3.180004 0.251045 2.571880 12 1 0 0.913780 0.119245 3.453977 13 1 0 -1.015977 -0.272499 1.908233 14 7 0 -0.725841 -1.158544 -0.682722 15 8 0 -1.768812 -1.411048 -0.132959 16 8 0 -0.333224 -1.514695 -1.765752 17 1 0 -0.178142 0.797594 -0.226085 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.460923 0.000000 3 C 2.429665 1.367354 0.000000 4 C 2.773552 2.400989 1.399459 0.000000 5 C 2.473592 2.888238 2.493889 1.425153 0.000000 6 C 1.460236 2.518606 2.830656 2.392984 1.386804 7 H 2.182346 3.480255 3.911283 3.399144 2.163940 8 N 3.732626 4.239927 3.712450 2.411043 1.353594 9 H 4.095106 4.870956 4.547742 3.332024 2.063428 10 H 4.537257 4.806759 4.021491 2.625135 2.064449 11 H 3.859427 3.366629 2.136311 1.085971 2.159690 12 H 3.425417 2.131273 1.082502 2.145616 3.455233 13 H 2.196386 1.082148 2.155488 3.400733 3.969313 14 N 1.585917 2.549994 3.749526 4.207499 3.788897 15 O 2.367977 2.741736 4.059503 4.841479 4.714494 16 O 2.370921 3.596207 4.648934 4.814624 4.063753 17 H 1.115989 2.026015 2.984524 3.358509 3.037829 6 7 8 9 10 6 C 0.000000 7 H 1.082994 0.000000 8 N 2.408304 2.704956 0.000000 9 H 2.647819 2.521630 1.007233 0.000000 10 H 3.317434 3.702167 1.006818 1.715044 0.000000 11 H 3.371364 4.298362 2.628010 3.631171 2.408468 12 H 3.911536 4.992370 4.556525 5.461107 4.686561 13 H 3.489145 4.356127 5.321495 5.935436 5.876550 14 N 2.550499 2.729611 4.918394 5.070205 5.785482 15 O 3.605433 3.917875 5.937229 6.186640 6.740041 16 O 2.731404 2.425151 4.950698 4.862259 5.887046 17 H 2.055290 2.561621 4.198847 4.504180 5.024322 11 12 13 14 15 11 H 0.000000 12 H 2.435414 0.000000 13 H 4.280279 2.503348 0.000000 14 N 5.275889 4.629620 2.753598 0.000000 15 O 5.879582 4.733308 2.455507 1.205730 0.000000 16 O 5.854541 5.609844 3.937939 1.205797 2.176619 17 H 4.405050 3.898116 2.530292 2.082058 2.723417 16 17 16 O 0.000000 17 H 2.782320 0.000000 Stoichiometry C6H7N2O2(1+) Framework group C1[X(C6H7N2O2)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.597985 0.121570 0.439749 2 6 0 0.322873 1.526748 0.149775 3 6 0 -0.969656 1.898680 -0.096582 4 6 0 -1.980526 0.934420 -0.179238 5 6 0 -1.766817 -0.462025 0.008724 6 6 0 -0.461131 -0.864800 0.245752 7 1 0 -0.192754 -1.909941 0.338124 8 7 0 -2.802621 -1.329625 -0.072507 9 1 0 -2.655594 -2.324133 -0.010424 10 1 0 -3.720749 -1.023580 -0.350104 11 1 0 -2.984205 1.268270 -0.425220 12 1 0 -1.218549 2.938239 -0.267401 13 1 0 1.141465 2.233845 0.180835 14 7 0 2.020050 -0.364005 -0.067284 15 8 0 2.841886 0.506378 -0.211518 16 8 0 2.140841 -1.554244 -0.217906 17 1 0 0.790196 0.128075 1.539041 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5718177 0.9814951 0.7273406 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 332 symmetry adapted cartesian basis functions of A symmetry. There are 312 symmetry adapted basis functions of A symmetry. 312 basis functions, 476 primitive gaussians, 332 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 509.7231208261 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 312 RedAO= T EigKep= 2.66D-06 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Initial guess from the checkpoint file: "/scratch/webmo-1704971/384803/Gau-13905.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000058 0.000005 0.000261 Ang= 0.03 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -492.539841068 A.U. after 11 cycles NFock= 11 Conv=0.58D-08 -V/T= 2.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000147077 0.000086744 -0.000411053 2 6 0.000042423 -0.000037138 0.000214118 3 6 -0.000031923 0.000036415 0.000163574 4 6 0.000038168 -0.000059923 0.000095049 5 6 -0.000444563 0.000084055 -0.000220329 6 6 -0.000340777 -0.000101832 0.000412250 7 1 0.000085790 -0.000006006 0.000025470 8 7 0.000472260 0.000053773 -0.000128769 9 1 -0.000055739 -0.000039240 -0.000004604 10 1 -0.000006469 -0.000011967 -0.000029817 11 1 0.000027747 0.000027298 -0.000036150 12 1 -0.000077058 -0.000029366 -0.000045944 13 1 0.000027270 -0.000031764 -0.000085998 14 7 0.000581396 0.000428756 0.000477971 15 8 -0.000322743 -0.000040772 -0.000085551 16 8 -0.000086393 -0.000230044 -0.000375690 17 1 -0.000056468 -0.000128989 0.000035472 ------------------------------------------------------------------- Cartesian Forces: Max 0.000581396 RMS 0.000207849 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000439247 RMS 0.000117316 Search for a local minimum. Step number 16 out of a maximum of 92 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 11 12 13 14 15 16 DE= -5.02D-06 DEPred=-4.61D-06 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 3.36D-02 DXNew= 2.6357D+00 1.0068D-01 Trust test= 1.09D+00 RLast= 3.36D-02 DXMaxT set to 1.57D+00 ITU= 1 1 1 1 0 1 1 0 1 1 1 0 -1 1 1 0 Eigenvalues --- 0.00116 0.00444 0.00912 0.01189 0.01455 Eigenvalues --- 0.01731 0.01952 0.02360 0.02598 0.02686 Eigenvalues --- 0.02862 0.03054 0.05030 0.06666 0.07190 Eigenvalues --- 0.14671 0.15417 0.15797 0.15942 0.16004 Eigenvalues --- 0.16018 0.16181 0.19619 0.21221 0.22103 Eigenvalues --- 0.23090 0.24228 0.25967 0.27331 0.29296 Eigenvalues --- 0.30872 0.32433 0.33253 0.33277 0.33404 Eigenvalues --- 0.34664 0.39868 0.44340 0.44506 0.50140 Eigenvalues --- 0.52004 0.53815 0.56084 0.93465 0.94954 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 RFO step: Lambda=-1.31470502D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.95402 -2.00000 -0.04634 0.09232 Iteration 1 RMS(Cart)= 0.01144134 RMS(Int)= 0.00017767 Iteration 2 RMS(Cart)= 0.00018587 RMS(Int)= 0.00000284 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000284 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76074 0.00014 0.00030 0.00021 0.00051 2.76125 R2 2.75945 -0.00040 -0.00001 -0.00107 -0.00108 2.75836 R3 2.99695 -0.00021 -0.00106 -0.00119 -0.00225 2.99470 R4 2.10891 -0.00010 0.00005 -0.00010 -0.00005 2.10886 R5 2.58392 0.00004 0.00032 0.00013 0.00045 2.58438 R6 2.04496 -0.00005 0.00004 -0.00006 -0.00002 2.04494 R7 2.64459 0.00015 -0.00090 0.00037 -0.00052 2.64408 R8 2.04563 -0.00004 0.00000 -0.00008 -0.00008 2.04555 R9 2.69315 0.00015 0.00029 0.00042 0.00071 2.69386 R10 2.05219 0.00000 0.00008 -0.00004 0.00004 2.05222 R11 2.62068 -0.00022 -0.00015 -0.00040 -0.00054 2.62014 R12 2.55792 0.00044 0.00035 0.00036 0.00071 2.55863 R13 2.04656 -0.00001 -0.00005 0.00001 -0.00004 2.04652 R14 1.90339 -0.00000 0.00006 -0.00002 0.00004 1.90344 R15 1.90261 -0.00002 0.00002 -0.00004 -0.00002 1.90259 R16 2.27850 0.00025 0.00023 0.00031 0.00054 2.27904 R17 2.27863 0.00038 0.00009 0.00026 0.00035 2.27897 A1 2.07917 -0.00005 -0.00057 0.00014 -0.00042 2.07875 A2 1.98220 0.00008 -0.00046 -0.00101 -0.00146 1.98074 A3 1.79501 0.00002 -0.00063 -0.00080 -0.00142 1.79359 A4 1.98348 -0.00003 0.00106 0.00144 0.00251 1.98599 A5 1.83353 0.00005 0.00058 0.00017 0.00077 1.83430 A6 1.73379 -0.00008 -0.00001 -0.00021 -0.00023 1.73356 A7 2.06622 0.00004 0.00028 -0.00014 0.00014 2.06635 A8 2.07184 -0.00010 -0.00048 -0.00046 -0.00094 2.07090 A9 2.14420 0.00006 0.00018 0.00059 0.00077 2.14497 A10 2.10136 -0.00009 -0.00019 -0.00012 -0.00032 2.10105 A11 2.10249 -0.00004 -0.00057 -0.00018 -0.00075 2.10174 A12 2.07863 0.00013 0.00075 0.00029 0.00105 2.07968 A13 2.16402 -0.00007 0.00009 -0.00022 -0.00013 2.16389 A14 2.05912 0.00008 0.00050 0.00016 0.00066 2.05978 A15 2.05974 -0.00001 -0.00060 0.00008 -0.00052 2.05922 A16 2.03567 -0.00002 0.00006 -0.00004 0.00003 2.03570 A17 2.10062 0.00013 0.00001 0.00003 0.00005 2.10067 A18 2.14667 -0.00010 -0.00007 -0.00001 -0.00007 2.14660 A19 2.10529 0.00019 0.00004 0.00020 0.00023 2.10552 A20 2.04970 -0.00001 0.00067 0.00021 0.00088 2.05058 A21 2.12725 -0.00019 -0.00067 -0.00047 -0.00114 2.12610 A22 2.11468 -0.00009 -0.00026 -0.00055 -0.00081 2.11387 A23 2.11710 0.00006 0.00002 0.00000 0.00002 2.11712 A24 2.03783 0.00003 -0.00038 0.00012 -0.00026 2.03757 A25 2.01353 0.00008 -0.00097 -0.00045 -0.00142 2.01211 A26 2.01750 0.00024 0.00133 0.00108 0.00240 2.01990 A27 2.25149 -0.00032 -0.00039 -0.00063 -0.00102 2.25047 D1 0.17166 0.00003 0.00186 0.00076 0.00262 0.17427 D2 -3.01506 0.00004 0.00136 0.00054 0.00190 -3.01316 D3 2.58157 0.00002 0.00236 0.00208 0.00445 2.58602 D4 -0.60515 0.00003 0.00187 0.00186 0.00373 -0.60142 D5 -1.84589 -0.00003 0.00185 0.00105 0.00291 -1.84298 D6 1.25058 -0.00002 0.00136 0.00083 0.00219 1.25277 D7 -0.18749 -0.00005 -0.00200 -0.00140 -0.00340 -0.19088 D8 3.00010 -0.00002 -0.00268 0.00013 -0.00255 2.99755 D9 -2.59689 -0.00008 -0.00192 -0.00176 -0.00367 -2.60056 D10 0.59069 -0.00005 -0.00259 -0.00023 -0.00282 0.58787 D11 1.80955 -0.00001 -0.00266 -0.00221 -0.00487 1.80467 D12 -1.28605 0.00002 -0.00334 -0.00069 -0.00403 -1.29008 D13 0.40548 0.00011 0.02445 0.01069 0.03515 0.44063 D14 -2.77181 0.00001 0.02351 0.01054 0.03405 -2.73776 D15 2.85633 0.00008 0.02428 0.01145 0.03573 2.89206 D16 -0.32097 -0.00002 0.02334 0.01130 0.03463 -0.28634 D17 -1.48850 0.00009 0.02532 0.01204 0.03735 -1.45115 D18 1.61739 -0.00001 0.02438 0.01188 0.03626 1.65364 D19 -0.09291 -0.00001 -0.00058 -0.00001 -0.00058 -0.09349 D20 3.08929 0.00000 -0.00040 0.00023 -0.00018 3.08912 D21 3.09580 -0.00001 -0.00005 0.00026 0.00021 3.09601 D22 -0.00519 -0.00000 0.00013 0.00049 0.00062 -0.00456 D23 0.02514 -0.00000 -0.00070 -0.00016 -0.00085 0.02428 D24 -3.08957 -0.00000 -0.00049 -0.00051 -0.00101 -3.09058 D25 3.12667 -0.00002 -0.00090 -0.00040 -0.00130 3.12538 D26 0.01196 -0.00002 -0.00070 -0.00075 -0.00145 0.01051 D27 -0.03578 0.00000 0.00055 -0.00041 0.00014 -0.03564 D28 3.12794 0.00003 -0.00016 -0.00000 -0.00016 3.12778 D29 3.07892 0.00000 0.00036 -0.00005 0.00031 3.07924 D30 -0.04054 0.00003 -0.00034 0.00035 0.00001 -0.04053 D31 0.11682 0.00004 0.00085 0.00117 0.00202 0.11884 D32 -3.07285 0.00001 0.00159 -0.00040 0.00120 -3.07165 D33 -3.04754 0.00001 0.00159 0.00075 0.00234 -3.04520 D34 0.04598 -0.00002 0.00233 -0.00082 0.00151 0.04749 D35 3.06086 -0.00004 -0.00405 -0.00183 -0.00587 3.05499 D36 0.10133 -0.00000 0.00000 0.00096 0.00096 0.10229 D37 -0.05715 -0.00001 -0.00480 -0.00139 -0.00620 -0.06334 D38 -3.01668 0.00003 -0.00076 0.00139 0.00064 -3.01604 Item Value Threshold Converged? Maximum Force 0.000439 0.000450 YES RMS Force 0.000117 0.000300 YES Maximum Displacement 0.064882 0.001800 NO RMS Displacement 0.011443 0.001200 NO Predicted change in Energy=-6.570890D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.241067 -0.182918 0.108852 2 6 0 0.000364 -0.166656 1.549990 3 6 0 1.062773 0.046305 2.384402 4 6 0 2.360995 0.131437 1.869532 5 6 0 2.675776 0.037104 0.482396 6 6 0 1.615955 -0.193907 -0.381226 7 1 0 1.766959 -0.343689 -1.443107 8 7 0 3.958517 0.145626 0.062837 9 1 0 4.203279 0.007352 -0.904394 10 1 0 4.720005 0.206473 0.718654 11 1 0 3.181052 0.252874 2.571056 12 1 0 0.914412 0.113219 3.454557 13 1 0 -1.014544 -0.280222 1.907877 14 7 0 -0.727367 -1.156342 -0.682311 15 8 0 -1.785652 -1.376714 -0.147571 16 8 0 -0.323193 -1.542232 -1.751013 17 1 0 -0.177679 0.797109 -0.222156 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461192 0.000000 3 C 2.430200 1.367593 0.000000 4 C 2.773609 2.400739 1.399185 0.000000 5 C 2.473004 2.887751 2.493891 1.425529 0.000000 6 C 1.459662 2.518029 2.830620 2.393082 1.386516 7 H 2.182376 3.480061 3.911240 3.398852 2.162987 8 N 3.732223 4.239825 3.712797 2.411726 1.353968 9 H 4.094141 4.870192 4.547578 3.332277 2.063331 10 H 4.537000 4.806803 4.021904 2.625848 2.064794 11 H 3.859517 3.366802 2.136496 1.085991 2.159713 12 H 3.425614 2.131007 1.082460 2.145982 3.455711 13 H 2.196023 1.082136 2.156140 3.400764 3.968772 14 N 1.584727 2.547987 3.749092 4.208118 3.789754 15 O 2.366114 2.745143 4.068095 4.851588 4.722297 16 O 2.371755 3.590755 4.641768 4.807741 4.059092 17 H 1.115960 2.025103 2.982712 3.356060 3.035820 6 7 8 9 10 6 C 0.000000 7 H 1.082972 0.000000 8 N 2.408333 2.703742 0.000000 9 H 2.647348 2.519741 1.007255 0.000000 10 H 3.317403 3.700861 1.006808 1.714917 0.000000 11 H 3.371217 4.297563 2.628139 3.630975 2.408718 12 H 3.911485 4.992265 4.557564 5.461529 4.687899 13 H 3.488118 4.355442 5.321358 5.934411 5.876748 14 N 2.551096 2.731460 4.920150 5.070973 5.787385 15 O 3.608956 3.920025 5.946198 6.193199 6.751326 16 O 2.730310 2.429001 4.946913 4.858695 5.881417 17 H 2.055369 2.563934 4.196876 4.503549 5.022079 11 12 13 14 15 11 H 0.000000 12 H 2.436746 0.000000 13 H 4.281007 2.503575 0.000000 14 N 5.276933 4.628272 2.749388 0.000000 15 O 5.891913 4.741896 2.453930 1.206018 0.000000 16 O 5.846573 5.600905 3.931680 1.205981 2.176513 17 H 4.402192 3.895970 2.529431 2.080835 2.704931 16 17 16 O 0.000000 17 H 2.798410 0.000000 Stoichiometry C6H7N2O2(1+) Framework group C1[X(C6H7N2O2)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.598066 0.121476 0.436325 2 6 0 0.324887 1.525617 0.138259 3 6 0 -0.967730 1.898800 -0.107066 4 6 0 -1.980221 0.935984 -0.181674 5 6 0 -1.767964 -0.460169 0.012838 6 6 0 -0.462462 -0.863631 0.248020 7 1 0 -0.196396 -1.909044 0.343667 8 7 0 -2.805591 -1.326873 -0.060563 9 1 0 -2.658466 -2.321407 0.001230 10 1 0 -3.723981 -1.021077 -0.337531 11 1 0 -2.984390 1.269575 -0.426086 12 1 0 -1.214134 2.937981 -0.283441 13 1 0 1.145452 2.230632 0.163652 14 7 0 2.019792 -0.365871 -0.066216 15 8 0 2.851754 0.500203 -0.176823 16 8 0 2.132643 -1.552886 -0.246906 17 1 0 0.789880 0.135545 1.535587 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5769136 0.9804374 0.7270378 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 332 symmetry adapted cartesian basis functions of A symmetry. There are 312 symmetry adapted basis functions of A symmetry. 312 basis functions, 476 primitive gaussians, 332 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 509.7190184257 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 312 RedAO= T EigKep= 2.65D-06 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Initial guess from the checkpoint file: "/scratch/webmo-1704971/384803/Gau-13905.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000137 0.000004 0.000692 Ang= 0.08 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -492.539848833 A.U. after 12 cycles NFock= 12 Conv=0.54D-08 -V/T= 2.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000095643 -0.000016423 -0.000224605 2 6 0.000011882 0.000009501 0.000156486 3 6 -0.000284214 -0.000032862 0.000062225 4 6 0.000250357 0.000020278 -0.000102622 5 6 -0.000158241 0.000081348 -0.000010544 6 6 -0.000101390 -0.000063481 0.000116566 7 1 0.000020547 0.000025844 -0.000006946 8 7 0.000146825 0.000006492 -0.000047675 9 1 -0.000035288 0.000000355 -0.000007669 10 1 -0.000006856 -0.000037577 0.000004172 11 1 -0.000018833 0.000000734 0.000005006 12 1 0.000004636 -0.000018783 -0.000008583 13 1 0.000002059 0.000006191 -0.000034676 14 7 0.000120231 0.000203068 0.000221126 15 8 -0.000105472 -0.000045794 0.000024813 16 8 0.000043632 -0.000086646 -0.000162812 17 1 0.000014483 -0.000052242 0.000015738 ------------------------------------------------------------------- Cartesian Forces: Max 0.000284214 RMS 0.000098119 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000247495 RMS 0.000050377 Search for a local minimum. Step number 17 out of a maximum of 92 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 11 12 13 14 15 16 17 DE= -7.76D-06 DEPred=-6.57D-06 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 8.86D-02 DXNew= 2.6357D+00 2.6576D-01 Trust test= 1.18D+00 RLast= 8.86D-02 DXMaxT set to 1.57D+00 ITU= 1 1 1 1 1 0 1 1 0 1 1 1 0 -1 1 1 0 Eigenvalues --- 0.00111 0.00442 0.00919 0.01203 0.01447 Eigenvalues --- 0.01729 0.01960 0.02338 0.02616 0.02688 Eigenvalues --- 0.02857 0.03073 0.04934 0.06689 0.07257 Eigenvalues --- 0.14426 0.15450 0.15793 0.15875 0.15994 Eigenvalues --- 0.16012 0.16171 0.19895 0.21150 0.22080 Eigenvalues --- 0.23049 0.24288 0.25885 0.27755 0.28456 Eigenvalues --- 0.30586 0.32211 0.33248 0.33277 0.33352 Eigenvalues --- 0.34674 0.39379 0.44342 0.44493 0.49606 Eigenvalues --- 0.50323 0.54119 0.56453 0.93090 0.93926 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 RFO step: Lambda=-7.64445400D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.24254 -0.63896 0.41572 -0.02903 0.00972 Iteration 1 RMS(Cart)= 0.00114523 RMS(Int)= 0.00000156 Iteration 2 RMS(Cart)= 0.00000161 RMS(Int)= 0.00000024 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76125 0.00008 0.00009 0.00027 0.00036 2.76161 R2 2.75836 -0.00014 -0.00036 0.00002 -0.00034 2.75802 R3 2.99470 -0.00012 -0.00012 -0.00089 -0.00101 2.99369 R4 2.10886 -0.00006 -0.00012 -0.00000 -0.00012 2.10874 R5 2.58438 -0.00007 -0.00000 -0.00015 -0.00015 2.58422 R6 2.04494 -0.00001 -0.00001 -0.00003 -0.00003 2.04491 R7 2.64408 0.00025 0.00017 0.00028 0.00046 2.64453 R8 2.04555 -0.00001 -0.00003 0.00000 -0.00002 2.04553 R9 2.69386 -0.00000 0.00012 -0.00015 -0.00004 2.69382 R10 2.05222 -0.00001 -0.00001 -0.00002 -0.00003 2.05220 R11 2.62014 -0.00007 -0.00017 0.00003 -0.00014 2.61999 R12 2.55863 0.00011 0.00018 0.00008 0.00026 2.55889 R13 2.04652 0.00001 -0.00001 0.00004 0.00003 2.04655 R14 1.90344 -0.00000 -0.00000 0.00001 0.00000 1.90344 R15 1.90259 -0.00000 -0.00002 0.00001 -0.00001 1.90258 R16 2.27904 0.00011 0.00007 0.00011 0.00018 2.27922 R17 2.27897 0.00019 0.00011 0.00016 0.00027 2.27925 A1 2.07875 0.00004 -0.00002 -0.00002 -0.00004 2.07871 A2 1.98074 -0.00005 -0.00030 0.00012 -0.00019 1.98055 A3 1.79359 0.00000 -0.00000 -0.00015 -0.00016 1.79344 A4 1.98599 0.00001 0.00036 -0.00020 0.00016 1.98615 A5 1.83430 -0.00001 0.00022 -0.00016 0.00006 1.83436 A6 1.73356 0.00001 -0.00029 0.00049 0.00020 1.73376 A7 2.06635 -0.00001 0.00001 -0.00002 -0.00002 2.06634 A8 2.07090 -0.00002 -0.00017 -0.00009 -0.00027 2.07063 A9 2.14497 0.00004 0.00017 0.00012 0.00029 2.14526 A10 2.10105 -0.00003 -0.00007 0.00003 -0.00004 2.10101 A11 2.10174 0.00002 -0.00006 0.00006 0.00000 2.10175 A12 2.07968 0.00002 0.00012 -0.00009 0.00003 2.07971 A13 2.16389 -0.00003 -0.00007 -0.00002 -0.00008 2.16380 A14 2.05978 -0.00000 0.00005 -0.00011 -0.00006 2.05973 A15 2.05922 0.00003 0.00002 0.00012 0.00014 2.05936 A16 2.03570 -0.00000 -0.00004 0.00004 0.00000 2.03570 A17 2.10067 0.00005 0.00006 0.00018 0.00024 2.10092 A18 2.14660 -0.00005 -0.00004 -0.00023 -0.00027 2.14633 A19 2.10552 0.00005 0.00014 0.00001 0.00015 2.10567 A20 2.05058 -0.00000 0.00011 0.00005 0.00016 2.05074 A21 2.12610 -0.00005 -0.00025 -0.00007 -0.00032 2.12578 A22 2.11387 -0.00004 -0.00024 -0.00016 -0.00040 2.11347 A23 2.11712 0.00001 0.00000 -0.00002 -0.00002 2.11710 A24 2.03757 0.00003 0.00005 0.00007 0.00011 2.03768 A25 2.01211 0.00003 -0.00023 0.00032 0.00009 2.01220 A26 2.01990 0.00002 0.00041 -0.00023 0.00017 2.02007 A27 2.25047 -0.00005 -0.00019 -0.00007 -0.00026 2.25021 D1 0.17427 -0.00000 0.00015 -0.00025 -0.00010 0.17418 D2 -3.01316 0.00000 0.00025 -0.00018 0.00007 -3.01308 D3 2.58602 -0.00000 0.00034 -0.00045 -0.00012 2.58590 D4 -0.60142 0.00000 0.00044 -0.00039 0.00005 -0.60136 D5 -1.84298 -0.00001 -0.00011 0.00007 -0.00004 -1.84302 D6 1.25277 -0.00000 -0.00001 0.00014 0.00013 1.25290 D7 -0.19088 -0.00001 -0.00041 0.00012 -0.00029 -0.19117 D8 2.99755 -0.00000 -0.00029 0.00027 -0.00001 2.99754 D9 -2.60056 0.00001 -0.00033 0.00020 -0.00013 -2.60069 D10 0.58787 0.00002 -0.00021 0.00035 0.00014 0.58802 D11 1.80467 0.00000 -0.00026 -0.00020 -0.00047 1.80421 D12 -1.29008 0.00001 -0.00014 -0.00005 -0.00019 -1.29027 D13 0.44063 -0.00001 0.00338 -0.00018 0.00321 0.44384 D14 -2.73776 0.00000 0.00303 0.00043 0.00346 -2.73430 D15 2.89206 -0.00000 0.00341 -0.00030 0.00311 2.89516 D16 -0.28634 0.00002 0.00306 0.00030 0.00336 -0.28298 D17 -1.45115 -0.00000 0.00363 -0.00029 0.00334 -1.44781 D18 1.65364 0.00001 0.00328 0.00031 0.00359 1.65723 D19 -0.09349 0.00001 0.00009 0.00024 0.00033 -0.09316 D20 3.08912 0.00002 0.00021 0.00026 0.00047 3.08959 D21 3.09601 0.00001 -0.00000 0.00018 0.00017 3.09619 D22 -0.00456 0.00001 0.00012 0.00019 0.00031 -0.00425 D23 0.02428 -0.00000 -0.00010 -0.00011 -0.00021 0.02407 D24 -3.09058 0.00000 -0.00007 -0.00003 -0.00010 -3.09068 D25 3.12538 -0.00001 -0.00023 -0.00012 -0.00035 3.12502 D26 0.01051 -0.00000 -0.00020 -0.00004 -0.00024 0.01027 D27 -0.03564 -0.00000 -0.00013 -0.00002 -0.00015 -0.03579 D28 3.12778 0.00002 0.00045 0.00038 0.00083 3.12862 D29 3.07924 -0.00001 -0.00016 -0.00011 -0.00027 3.07897 D30 -0.04053 0.00002 0.00042 0.00030 0.00071 -0.03982 D31 0.11884 0.00001 0.00038 0.00002 0.00041 0.11925 D32 -3.07165 0.00001 0.00027 -0.00014 0.00013 -3.07152 D33 -3.04520 -0.00001 -0.00021 -0.00039 -0.00060 -3.04580 D34 0.04749 -0.00002 -0.00032 -0.00055 -0.00087 0.04662 D35 3.05499 -0.00001 -0.00116 0.00004 -0.00111 3.05387 D36 0.10229 0.00002 0.00007 0.00077 0.00084 0.10313 D37 -0.06334 0.00002 -0.00054 0.00047 -0.00007 -0.06341 D38 -3.01604 0.00005 0.00068 0.00120 0.00188 -3.01416 Item Value Threshold Converged? Maximum Force 0.000247 0.000450 YES RMS Force 0.000050 0.000300 YES Maximum Displacement 0.005126 0.001800 NO RMS Displacement 0.001145 0.001200 YES Predicted change in Energy=-3.754691D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.241092 -0.182850 0.108818 2 6 0 0.000304 -0.166912 1.550139 3 6 0 1.062609 0.045989 2.384566 4 6 0 2.360993 0.131781 1.869557 5 6 0 2.675613 0.037920 0.482371 6 6 0 1.615850 -0.193455 -0.381100 7 1 0 1.767133 -0.343007 -1.442989 8 7 0 3.958393 0.146050 0.062396 9 1 0 4.202521 0.007054 -0.904893 10 1 0 4.720167 0.205570 0.717997 11 1 0 3.181000 0.253247 2.571112 12 1 0 0.914286 0.112232 3.454755 13 1 0 -1.014660 -0.280847 1.907694 14 7 0 -0.726895 -1.156099 -0.682038 15 8 0 -1.786594 -1.374071 -0.148900 16 8 0 -0.321281 -1.544945 -1.749285 17 1 0 -0.177812 0.797162 -0.221826 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461382 0.000000 3 C 2.430285 1.367512 0.000000 4 C 2.773656 2.400854 1.399426 0.000000 5 C 2.472887 2.887796 2.494031 1.425510 0.000000 6 C 1.459483 2.518011 2.830603 2.393005 1.386440 7 H 2.182328 3.480160 3.911246 3.398684 2.162742 8 N 3.732112 4.240023 3.713226 2.411996 1.354104 9 H 4.093481 4.869915 4.547647 3.332319 2.063226 10 H 4.536968 4.807111 4.022518 2.626260 2.064904 11 H 3.859550 3.366861 2.136665 1.085977 2.159773 12 H 3.425719 2.130926 1.082448 2.146205 3.455844 13 H 2.196012 1.082117 2.156218 3.400992 3.968787 14 N 1.584193 2.547533 3.748520 4.207651 3.789273 15 O 2.365785 2.745354 4.068535 4.852240 4.722659 16 O 2.371521 3.590068 4.640576 4.806456 4.057970 17 H 1.115899 2.025098 2.982647 3.355911 3.035519 6 7 8 9 10 6 C 0.000000 7 H 1.082987 0.000000 8 N 2.408207 2.703143 0.000000 9 H 2.646777 2.518571 1.007256 0.000000 10 H 3.317231 3.700163 1.006804 1.714975 0.000000 11 H 3.371171 4.297388 2.628590 3.631353 2.409428 12 H 3.911447 4.992243 4.558052 5.461692 4.688634 13 H 3.487950 4.355378 5.321525 5.934013 5.877093 14 N 2.550628 2.731363 4.919523 5.069687 5.786599 15 O 3.608933 3.920043 5.946452 6.192619 6.751646 16 O 2.729639 2.428981 4.945429 4.856592 5.879454 17 H 2.055216 2.563988 4.196775 4.503129 5.022295 11 12 13 14 15 11 H 0.000000 12 H 2.436946 0.000000 13 H 4.281232 2.503745 0.000000 14 N 5.276447 4.627655 2.748743 0.000000 15 O 5.892675 4.742381 2.453691 1.206113 0.000000 16 O 5.845109 5.599543 3.930930 1.206125 2.176596 17 H 4.402041 3.896030 2.529283 2.080508 2.703285 16 17 16 O 0.000000 17 H 2.799853 0.000000 Stoichiometry C6H7N2O2(1+) Framework group C1[X(C6H7N2O2)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.598177 0.121482 0.436277 2 6 0 0.325344 1.525705 0.137346 3 6 0 -0.967101 1.899049 -0.108190 4 6 0 -1.980040 0.936280 -0.181841 5 6 0 -1.767994 -0.459744 0.013692 6 6 0 -0.462556 -0.863270 0.248665 7 1 0 -0.196977 -1.908771 0.344868 8 7 0 -2.805537 -1.326761 -0.059682 9 1 0 -2.657772 -2.321211 0.001961 10 1 0 -3.723656 -1.021433 -0.338047 11 1 0 -2.984124 1.269993 -0.426374 12 1 0 -1.213177 2.938116 -0.285611 13 1 0 1.146294 2.230260 0.162245 14 7 0 2.019283 -0.366152 -0.066055 15 8 0 2.852469 0.499215 -0.173988 16 8 0 2.131058 -1.552952 -0.249768 17 1 0 0.789989 0.136322 1.535467 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5768432 0.9806043 0.7271470 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 332 symmetry adapted cartesian basis functions of A symmetry. There are 312 symmetry adapted basis functions of A symmetry. 312 basis functions, 476 primitive gaussians, 332 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 509.7328858016 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 312 RedAO= T EigKep= 2.65D-06 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Initial guess from the checkpoint file: "/scratch/webmo-1704971/384803/Gau-13905.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000026 -0.000007 0.000108 Ang= 0.01 deg. 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) = -492.539849349 A.U. after 10 cycles NFock= 10 Conv=0.49D-08 -V/T= 2.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000025171 0.000019582 -0.000081310 2 6 0.000010632 -0.000012275 0.000043214 3 6 -0.000118838 -0.000011201 0.000015148 4 6 0.000101742 0.000020616 -0.000047327 5 6 -0.000028546 -0.000021847 0.000004367 6 6 -0.000020130 -0.000016854 0.000032231 7 1 -0.000000182 0.000008605 0.000002398 8 7 0.000025834 0.000040717 -0.000004455 9 1 -0.000008720 0.000006067 -0.000002203 10 1 -0.000000599 -0.000027299 0.000002567 11 1 -0.000010356 -0.000000546 0.000006504 12 1 0.000012592 -0.000004494 -0.000000894 13 1 -0.000003619 0.000006847 -0.000012063 14 7 0.000028053 0.000037200 0.000077540 15 8 -0.000017483 -0.000009132 0.000002810 16 8 -0.000006522 -0.000026739 -0.000046969 17 1 0.000010970 -0.000009247 0.000008442 ------------------------------------------------------------------- Cartesian Forces: Max 0.000118838 RMS 0.000033120 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000086179 RMS 0.000016880 Search for a local minimum. Step number 18 out of a maximum of 92 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 11 12 13 14 15 16 17 18 DE= -5.16D-07 DEPred=-3.75D-07 R= 1.37D+00 Trust test= 1.37D+00 RLast= 8.89D-03 DXMaxT set to 1.57D+00 ITU= 0 1 1 1 1 1 0 1 1 0 1 1 1 0 -1 1 1 0 Eigenvalues --- 0.00106 0.00452 0.00929 0.01211 0.01445 Eigenvalues --- 0.01693 0.01902 0.02546 0.02582 0.02691 Eigenvalues --- 0.02843 0.03079 0.04863 0.06674 0.07295 Eigenvalues --- 0.13890 0.15523 0.15721 0.15827 0.16005 Eigenvalues --- 0.16012 0.16199 0.18908 0.21295 0.21919 Eigenvalues --- 0.23076 0.24287 0.25643 0.27752 0.28649 Eigenvalues --- 0.30196 0.31914 0.33243 0.33281 0.33332 Eigenvalues --- 0.34708 0.39676 0.44325 0.44372 0.44860 Eigenvalues --- 0.50250 0.53945 0.56337 0.91840 0.93901 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 RFO step: Lambda=-2.22833774D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.04906 0.26680 -1.16965 0.84767 0.04194 RFO-DIIS coefs: -0.03582 Iteration 1 RMS(Cart)= 0.00040781 RMS(Int)= 0.00000096 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000094 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76161 0.00002 0.00008 0.00006 0.00014 2.76175 R2 2.75802 -0.00003 -0.00044 0.00026 -0.00018 2.75785 R3 2.99369 -0.00002 -0.00007 -0.00007 -0.00014 2.99355 R4 2.10874 -0.00001 -0.00012 0.00004 -0.00008 2.10866 R5 2.58422 -0.00003 -0.00005 -0.00003 -0.00008 2.58414 R6 2.04491 -0.00000 -0.00003 0.00002 -0.00001 2.04489 R7 2.64453 0.00009 0.00038 -0.00014 0.00024 2.64477 R8 2.04553 -0.00000 -0.00004 0.00002 -0.00001 2.04552 R9 2.69382 -0.00001 0.00008 -0.00010 -0.00002 2.69381 R10 2.05220 -0.00000 -0.00003 0.00001 -0.00002 2.05218 R11 2.61999 -0.00000 -0.00014 0.00010 -0.00004 2.61995 R12 2.55889 0.00002 0.00015 -0.00006 0.00009 2.55897 R13 2.04655 -0.00000 0.00001 -0.00001 0.00000 2.04655 R14 1.90344 -0.00000 -0.00001 0.00001 -0.00000 1.90344 R15 1.90258 -0.00000 -0.00002 0.00002 -0.00000 1.90258 R16 2.27922 0.00002 0.00006 -0.00001 0.00005 2.27927 R17 2.27925 0.00005 0.00010 -0.00002 0.00009 2.27933 A1 2.07871 0.00001 0.00009 -0.00010 -0.00001 2.07870 A2 1.98055 -0.00005 -0.00029 -0.00007 -0.00037 1.98019 A3 1.79344 0.00000 0.00009 -0.00000 0.00009 1.79353 A4 1.98615 0.00004 0.00016 -0.00005 0.00012 1.98627 A5 1.83436 -0.00001 0.00015 -0.00002 0.00012 1.83448 A6 1.73376 0.00001 -0.00021 0.00035 0.00014 1.73390 A7 2.06634 -0.00000 -0.00007 0.00008 0.00001 2.06635 A8 2.07063 -0.00001 -0.00011 -0.00002 -0.00013 2.07050 A9 2.14526 0.00001 0.00018 -0.00006 0.00012 2.14538 A10 2.10101 -0.00001 -0.00003 0.00000 -0.00003 2.10098 A11 2.10175 0.00002 0.00003 0.00006 0.00009 2.10184 A12 2.07971 -0.00001 -0.00001 -0.00005 -0.00006 2.07965 A13 2.16380 -0.00001 -0.00010 0.00006 -0.00005 2.16376 A14 2.05973 -0.00001 -0.00003 -0.00004 -0.00007 2.05966 A15 2.05936 0.00002 0.00014 -0.00002 0.00012 2.05947 A16 2.03570 -0.00000 -0.00004 0.00004 0.00000 2.03570 A17 2.10092 -0.00000 0.00009 -0.00004 0.00004 2.10096 A18 2.14633 0.00000 -0.00005 0.00001 -0.00004 2.14629 A19 2.10567 0.00001 0.00013 -0.00008 0.00006 2.10573 A20 2.05074 -0.00000 -0.00001 0.00005 0.00003 2.05077 A21 2.12578 -0.00001 -0.00015 0.00004 -0.00011 2.12568 A22 2.11347 -0.00001 -0.00022 0.00005 -0.00018 2.11329 A23 2.11710 -0.00000 -0.00000 -0.00004 -0.00004 2.11706 A24 2.03768 0.00001 0.00011 -0.00008 0.00003 2.03771 A25 2.01220 -0.00001 0.00004 -0.00003 0.00000 2.01221 A26 2.02007 0.00003 0.00015 -0.00004 0.00010 2.02017 A27 2.25021 -0.00003 -0.00018 0.00008 -0.00010 2.25011 D1 0.17418 -0.00000 -0.00003 -0.00008 -0.00011 0.17407 D2 -3.01308 -0.00000 0.00003 -0.00011 -0.00007 -3.01316 D3 2.58590 0.00001 -0.00003 -0.00037 -0.00040 2.58550 D4 -0.60136 0.00001 0.00004 -0.00040 -0.00037 -0.60173 D5 -1.84302 0.00000 -0.00032 0.00001 -0.00032 -1.84334 D6 1.25290 -0.00000 -0.00026 -0.00002 -0.00029 1.25262 D7 -0.19117 -0.00001 -0.00023 0.00003 -0.00020 -0.19137 D8 2.99754 -0.00000 0.00045 -0.00032 0.00013 2.99767 D9 -2.60069 0.00002 -0.00005 0.00034 0.00029 -2.60041 D10 0.58802 0.00002 0.00063 -0.00001 0.00062 0.58863 D11 1.80421 -0.00000 0.00004 -0.00004 0.00000 1.80421 D12 -1.29027 0.00000 0.00072 -0.00039 0.00033 -1.28993 D13 0.44384 -0.00000 0.00046 0.00015 0.00060 0.44444 D14 -2.73430 -0.00000 0.00060 0.00011 0.00071 -2.73359 D15 2.89516 -0.00000 0.00044 -0.00016 0.00029 2.89545 D16 -0.28298 -0.00000 0.00058 -0.00019 0.00039 -0.28259 D17 -1.44781 0.00000 0.00055 -0.00001 0.00054 -1.44727 D18 1.65723 0.00000 0.00069 -0.00005 0.00065 1.65788 D19 -0.09316 0.00001 0.00016 0.00010 0.00026 -0.09290 D20 3.08959 0.00000 0.00019 0.00002 0.00021 3.08980 D21 3.09619 0.00001 0.00010 0.00013 0.00023 3.09642 D22 -0.00425 0.00001 0.00013 0.00005 0.00018 -0.00407 D23 0.02407 -0.00000 -0.00003 -0.00009 -0.00012 0.02395 D24 -3.09068 -0.00000 -0.00018 -0.00002 -0.00019 -3.09087 D25 3.12502 0.00000 -0.00006 -0.00001 -0.00007 3.12495 D26 0.01027 -0.00000 -0.00020 0.00006 -0.00014 0.01013 D27 -0.03579 -0.00000 -0.00020 0.00002 -0.00017 -0.03596 D28 3.12862 -0.00000 0.00010 -0.00029 -0.00019 3.12843 D29 3.07897 -0.00000 -0.00005 -0.00005 -0.00010 3.07886 D30 -0.03982 -0.00000 0.00024 -0.00036 -0.00012 -0.03993 D31 0.11925 0.00001 0.00032 0.00001 0.00033 0.11957 D32 -3.07152 0.00000 -0.00038 0.00037 -0.00001 -3.07153 D33 -3.04580 0.00001 0.00002 0.00032 0.00034 -3.04546 D34 0.04662 0.00000 -0.00069 0.00069 0.00000 0.04662 D35 3.05387 0.00001 -0.00039 0.00066 0.00027 3.05414 D36 0.10313 0.00002 0.00034 0.00112 0.00146 0.10459 D37 -0.06341 0.00000 -0.00008 0.00033 0.00025 -0.06317 D38 -3.01416 0.00002 0.00065 0.00079 0.00144 -3.01272 Item Value Threshold Converged? Maximum Force 0.000086 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.001782 0.001800 YES RMS Displacement 0.000408 0.001200 YES Predicted change in Energy=-9.939332D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4614 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4595 -DE/DX = 0.0 ! ! R3 R(1,14) 1.5842 -DE/DX = 0.0 ! ! R4 R(1,17) 1.1159 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3675 -DE/DX = 0.0 ! ! R6 R(2,13) 1.0821 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3994 -DE/DX = 0.0001 ! ! R8 R(3,12) 1.0824 -DE/DX = 0.0 ! ! R9 R(4,5) 1.4255 -DE/DX = 0.0 ! ! R10 R(4,11) 1.086 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3864 -DE/DX = 0.0 ! ! R12 R(5,8) 1.3541 -DE/DX = 0.0 ! ! R13 R(6,7) 1.083 -DE/DX = 0.0 ! ! R14 R(8,9) 1.0073 -DE/DX = 0.0 ! ! R15 R(8,10) 1.0068 -DE/DX = 0.0 ! ! R16 R(14,15) 1.2061 -DE/DX = 0.0 ! ! R17 R(14,16) 1.2061 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.1012 -DE/DX = 0.0 ! ! A2 A(2,1,14) 113.4773 -DE/DX = -0.0001 ! ! A3 A(2,1,17) 102.7563 -DE/DX = 0.0 ! ! A4 A(6,1,14) 113.7982 -DE/DX = 0.0 ! ! A5 A(6,1,17) 105.1011 -DE/DX = 0.0 ! ! A6 A(14,1,17) 99.337 -DE/DX = 0.0 ! ! A7 A(1,2,3) 118.3923 -DE/DX = 0.0 ! ! A8 A(1,2,13) 118.6384 -DE/DX = 0.0 ! ! A9 A(3,2,13) 122.9143 -DE/DX = 0.0 ! ! A10 A(2,3,4) 120.379 -DE/DX = 0.0 ! ! A11 A(2,3,12) 120.4211 -DE/DX = 0.0 ! ! A12 A(4,3,12) 119.1585 -DE/DX = 0.0 ! ! A13 A(3,4,5) 123.9767 -DE/DX = 0.0 ! ! A14 A(3,4,11) 118.0137 -DE/DX = 0.0 ! ! A15 A(5,4,11) 117.9925 -DE/DX = 0.0 ! ! A16 A(4,5,6) 116.6371 -DE/DX = 0.0 ! ! A17 A(4,5,8) 120.3736 -DE/DX = 0.0 ! ! A18 A(6,5,8) 122.9756 -DE/DX = 0.0 ! ! A19 A(1,6,5) 120.6459 -DE/DX = 0.0 ! ! A20 A(1,6,7) 117.4985 -DE/DX = 0.0 ! ! A21 A(5,6,7) 121.7985 -DE/DX = 0.0 ! ! A22 A(5,8,9) 121.0929 -DE/DX = 0.0 ! ! A23 A(5,8,10) 121.3009 -DE/DX = 0.0 ! ! A24 A(9,8,10) 116.7506 -DE/DX = 0.0 ! ! A25 A(1,14,15) 115.2907 -DE/DX = 0.0 ! ! A26 A(1,14,16) 115.7414 -DE/DX = 0.0 ! ! A27 A(15,14,16) 128.9277 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 9.9797 -DE/DX = 0.0 ! ! D2 D(6,1,2,13) -172.637 -DE/DX = 0.0 ! ! D3 D(14,1,2,3) 148.1611 -DE/DX = 0.0 ! ! D4 D(14,1,2,13) -34.4556 -DE/DX = 0.0 ! ! D5 D(17,1,2,3) -105.5971 -DE/DX = 0.0 ! ! D6 D(17,1,2,13) 71.7861 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -10.9533 -DE/DX = 0.0 ! ! D8 D(2,1,6,7) 171.7463 -DE/DX = 0.0 ! ! D9 D(14,1,6,5) -149.0088 -DE/DX = 0.0 ! ! D10 D(14,1,6,7) 33.6908 -DE/DX = 0.0 ! ! D11 D(17,1,6,5) 103.3736 -DE/DX = 0.0 ! ! D12 D(17,1,6,7) -73.9268 -DE/DX = 0.0 ! ! D13 D(2,1,14,15) 25.4301 -DE/DX = 0.0 ! ! D14 D(2,1,14,16) -156.664 -DE/DX = 0.0 ! ! D15 D(6,1,14,15) 165.8807 -DE/DX = 0.0 ! ! D16 D(6,1,14,16) -16.2134 -DE/DX = 0.0 ! ! D17 D(17,1,14,15) -82.9535 -DE/DX = 0.0 ! ! D18 D(17,1,14,16) 94.9523 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) -5.3375 -DE/DX = 0.0 ! ! D20 D(1,2,3,12) 177.0206 -DE/DX = 0.0 ! ! D21 D(13,2,3,4) 177.3984 -DE/DX = 0.0 ! ! D22 D(13,2,3,12) -0.2435 -DE/DX = 0.0 ! ! D23 D(2,3,4,5) 1.3791 -DE/DX = 0.0 ! ! D24 D(2,3,4,11) -177.0828 -DE/DX = 0.0 ! ! D25 D(12,3,4,5) 179.0506 -DE/DX = 0.0 ! ! D26 D(12,3,4,11) 0.5886 -DE/DX = 0.0 ! ! D27 D(3,4,5,6) -2.0504 -DE/DX = 0.0 ! ! D28 D(3,4,5,8) 179.2565 -DE/DX = 0.0 ! ! D29 D(11,4,5,6) 176.4118 -DE/DX = 0.0 ! ! D30 D(11,4,5,8) -2.2812 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) 6.8325 -DE/DX = 0.0 ! ! D32 D(4,5,6,7) -175.9851 -DE/DX = 0.0 ! ! D33 D(8,5,6,1) -174.5116 -DE/DX = 0.0 ! ! D34 D(8,5,6,7) 2.6708 -DE/DX = 0.0 ! ! D35 D(4,5,8,9) 174.974 -DE/DX = 0.0 ! ! D36 D(4,5,8,10) 5.9088 -DE/DX = 0.0 ! ! D37 D(6,5,8,9) -3.6334 -DE/DX = 0.0 ! ! D38 D(6,5,8,10) -172.6986 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.241092 -0.182850 0.108818 2 6 0 0.000304 -0.166912 1.550139 3 6 0 1.062609 0.045989 2.384566 4 6 0 2.360993 0.131781 1.869557 5 6 0 2.675613 0.037920 0.482371 6 6 0 1.615850 -0.193455 -0.381100 7 1 0 1.767133 -0.343007 -1.442989 8 7 0 3.958393 0.146050 0.062396 9 1 0 4.202521 0.007054 -0.904893 10 1 0 4.720167 0.205570 0.717997 11 1 0 3.181000 0.253247 2.571112 12 1 0 0.914286 0.112232 3.454755 13 1 0 -1.014660 -0.280847 1.907694 14 7 0 -0.726895 -1.156099 -0.682038 15 8 0 -1.786594 -1.374071 -0.148900 16 8 0 -0.321281 -1.544945 -1.749285 17 1 0 -0.177812 0.797162 -0.221826 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461382 0.000000 3 C 2.430285 1.367512 0.000000 4 C 2.773656 2.400854 1.399426 0.000000 5 C 2.472887 2.887796 2.494031 1.425510 0.000000 6 C 1.459483 2.518011 2.830603 2.393005 1.386440 7 H 2.182328 3.480160 3.911246 3.398684 2.162742 8 N 3.732112 4.240023 3.713226 2.411996 1.354104 9 H 4.093481 4.869915 4.547647 3.332319 2.063226 10 H 4.536968 4.807111 4.022518 2.626260 2.064904 11 H 3.859550 3.366861 2.136665 1.085977 2.159773 12 H 3.425719 2.130926 1.082448 2.146205 3.455844 13 H 2.196012 1.082117 2.156218 3.400992 3.968787 14 N 1.584193 2.547533 3.748520 4.207651 3.789273 15 O 2.365785 2.745354 4.068535 4.852240 4.722659 16 O 2.371521 3.590068 4.640576 4.806456 4.057970 17 H 1.115899 2.025098 2.982647 3.355911 3.035519 6 7 8 9 10 6 C 0.000000 7 H 1.082987 0.000000 8 N 2.408207 2.703143 0.000000 9 H 2.646777 2.518571 1.007256 0.000000 10 H 3.317231 3.700163 1.006804 1.714975 0.000000 11 H 3.371171 4.297388 2.628590 3.631353 2.409428 12 H 3.911447 4.992243 4.558052 5.461692 4.688634 13 H 3.487950 4.355378 5.321525 5.934013 5.877093 14 N 2.550628 2.731363 4.919523 5.069687 5.786599 15 O 3.608933 3.920043 5.946452 6.192619 6.751646 16 O 2.729639 2.428981 4.945429 4.856592 5.879454 17 H 2.055216 2.563988 4.196775 4.503129 5.022295 11 12 13 14 15 11 H 0.000000 12 H 2.436946 0.000000 13 H 4.281232 2.503745 0.000000 14 N 5.276447 4.627655 2.748743 0.000000 15 O 5.892675 4.742381 2.453691 1.206113 0.000000 16 O 5.845109 5.599543 3.930930 1.206125 2.176596 17 H 4.402041 3.896030 2.529283 2.080508 2.703285 16 17 16 O 0.000000 17 H 2.799853 0.000000 Stoichiometry C6H7N2O2(1+) Framework group C1[X(C6H7N2O2)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.598177 0.121482 0.436277 2 6 0 0.325344 1.525705 0.137346 3 6 0 -0.967101 1.899049 -0.108190 4 6 0 -1.980040 0.936280 -0.181841 5 6 0 -1.767994 -0.459744 0.013692 6 6 0 -0.462556 -0.863270 0.248665 7 1 0 -0.196977 -1.908771 0.344868 8 7 0 -2.805537 -1.326761 -0.059682 9 1 0 -2.657772 -2.321211 0.001961 10 1 0 -3.723656 -1.021433 -0.338047 11 1 0 -2.984124 1.269993 -0.426374 12 1 0 -1.213177 2.938116 -0.285611 13 1 0 1.146294 2.230260 0.162245 14 7 0 2.019283 -0.366152 -0.066055 15 8 0 2.852469 0.499215 -0.173988 16 8 0 2.131058 -1.552952 -0.249768 17 1 0 0.789989 0.136322 1.535467 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5768432 0.9806043 0.7271470 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.34162 -19.34105 -14.73449 -14.51279 -10.44333 Alpha occ. eigenvalues -- -10.43792 -10.42409 -10.41449 -10.40725 -10.39243 Alpha occ. eigenvalues -- -1.42072 -1.25504 -1.13300 -1.07431 -0.99617 Alpha occ. eigenvalues -- -0.95791 -0.88664 -0.82635 -0.80431 -0.75173 Alpha occ. eigenvalues -- -0.73667 -0.72599 -0.70926 -0.70145 -0.69034 Alpha occ. eigenvalues -- -0.65838 -0.64949 -0.63318 -0.59455 -0.58412 Alpha occ. eigenvalues -- -0.56719 -0.51473 -0.49620 -0.48374 -0.48091 Alpha occ. eigenvalues -- -0.41874 Alpha virt. eigenvalues -- -0.32968 -0.24005 -0.20902 -0.15158 -0.13417 Alpha virt. eigenvalues -- -0.13104 -0.12152 -0.10370 -0.09549 -0.09182 Alpha virt. eigenvalues -- -0.08356 -0.06771 -0.05754 -0.05397 -0.04912 Alpha virt. eigenvalues -- -0.04361 -0.03004 -0.02206 -0.01082 -0.00711 Alpha virt. eigenvalues -- -0.00522 -0.00089 0.00324 0.00859 0.01632 Alpha virt. eigenvalues -- 0.03048 0.03678 0.04031 0.04563 0.05062 Alpha virt. eigenvalues -- 0.05472 0.06038 0.06270 0.06892 0.07275 Alpha virt. eigenvalues -- 0.07439 0.07918 0.08770 0.09563 0.10930 Alpha virt. eigenvalues -- 0.11172 0.11575 0.12683 0.12890 0.13038 Alpha virt. eigenvalues -- 0.14975 0.15264 0.16582 0.17356 0.17435 Alpha virt. eigenvalues -- 0.18264 0.19225 0.20664 0.21214 0.23159 Alpha virt. eigenvalues -- 0.23715 0.26119 0.26485 0.27831 0.29650 Alpha virt. eigenvalues -- 0.30535 0.31979 0.32682 0.33351 0.33907 Alpha virt. eigenvalues -- 0.34663 0.36621 0.36778 0.38165 0.38673 Alpha virt. eigenvalues -- 0.38849 0.42077 0.42670 0.43357 0.43610 Alpha virt. eigenvalues -- 0.46415 0.47126 0.47651 0.49034 0.49300 Alpha virt. eigenvalues -- 0.49511 0.51671 0.53239 0.54155 0.54652 Alpha virt. eigenvalues -- 0.57047 0.58007 0.58618 0.60278 0.61478 Alpha virt. eigenvalues -- 0.62450 0.63560 0.64800 0.65502 0.66163 Alpha virt. eigenvalues -- 0.66854 0.68151 0.70249 0.71991 0.73613 Alpha virt. eigenvalues -- 0.75401 0.77069 0.83227 0.84559 0.86312 Alpha virt. eigenvalues -- 0.88313 0.89782 0.91572 0.93135 0.94719 Alpha virt. eigenvalues -- 0.95535 0.96023 0.98020 0.98267 0.99821 Alpha virt. eigenvalues -- 1.00703 1.01619 1.04344 1.05384 1.06612 Alpha virt. eigenvalues -- 1.08021 1.10260 1.10907 1.11950 1.12265 Alpha virt. eigenvalues -- 1.13453 1.14243 1.16595 1.20317 1.23023 Alpha virt. eigenvalues -- 1.24914 1.26156 1.29237 1.29873 1.32697 Alpha virt. eigenvalues -- 1.34495 1.36161 1.38897 1.41758 1.45295 Alpha virt. eigenvalues -- 1.46310 1.47362 1.48909 1.51469 1.53334 Alpha virt. eigenvalues -- 1.55867 1.57313 1.59027 1.62529 1.63179 Alpha virt. eigenvalues -- 1.64199 1.67722 1.69964 1.74260 1.76376 Alpha virt. eigenvalues -- 1.77046 1.78243 1.83503 1.86329 1.91256 Alpha virt. eigenvalues -- 1.93752 2.00238 2.01632 2.05238 2.09160 Alpha virt. eigenvalues -- 2.13498 2.14144 2.18773 2.27089 2.34515 Alpha virt. eigenvalues -- 2.35192 2.37574 2.40965 2.42189 2.43896 Alpha virt. eigenvalues -- 2.46766 2.50366 2.52614 2.54750 2.56021 Alpha virt. eigenvalues -- 2.58632 2.59297 2.62970 2.64160 2.65425 Alpha virt. eigenvalues -- 2.66863 2.68423 2.75288 2.77372 2.83077 Alpha virt. eigenvalues -- 2.85508 2.93567 2.95935 2.97264 3.00394 Alpha virt. eigenvalues -- 3.01529 3.03211 3.06636 3.10950 3.13219 Alpha virt. eigenvalues -- 3.15486 3.20125 3.22126 3.25405 3.26233 Alpha virt. eigenvalues -- 3.28297 3.29523 3.31855 3.33700 3.35685 Alpha virt. eigenvalues -- 3.37769 3.40912 3.41679 3.44135 3.45611 Alpha virt. eigenvalues -- 3.47912 3.50829 3.51303 3.55487 3.58069 Alpha virt. eigenvalues -- 3.59955 3.60883 3.62607 3.67121 3.71234 Alpha virt. eigenvalues -- 3.73177 3.74721 3.78271 3.81278 3.88613 Alpha virt. eigenvalues -- 4.06511 4.13725 4.24391 4.32052 4.38046 Alpha virt. eigenvalues -- 4.46559 4.56029 4.65521 4.67116 4.68846 Alpha virt. eigenvalues -- 4.75498 4.76780 4.77867 4.83252 4.86125 Alpha virt. eigenvalues -- 4.87332 4.88564 4.94890 4.95266 5.02722 Alpha virt. eigenvalues -- 5.14378 5.22927 5.27524 5.34746 5.79554 Alpha virt. eigenvalues -- 6.16982 6.55506 6.60084 6.63658 6.65105 Alpha virt. eigenvalues -- 6.76749 6.80427 6.85612 6.99564 7.09245 Alpha virt. eigenvalues -- 7.10255 23.49851 23.71887 23.77386 23.79909 Alpha virt. eigenvalues -- 23.84621 24.01681 35.36743 35.54641 49.76923 Alpha virt. eigenvalues -- 49.84627 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.974587 -0.208668 0.087635 -0.767490 -0.275706 -0.183863 2 C -0.208668 7.130853 -0.265499 0.288008 -0.171332 -1.066291 3 C 0.087635 -0.265499 5.975047 0.176033 0.030256 -0.301352 4 C -0.767490 0.288008 0.176033 6.143353 0.355973 -0.636258 5 C -0.275706 -0.171332 0.030256 0.355973 6.884000 -1.170078 6 C -0.183863 -1.066291 -0.301352 -0.636258 -1.170078 9.176131 7 H 0.018545 0.009374 -0.005144 -0.026648 -0.112843 0.472771 8 N 0.045408 0.009382 0.044481 -0.009906 0.053888 0.022898 9 H 0.006208 0.002115 -0.002246 -0.026383 -0.076229 0.071952 10 H -0.003787 0.000210 0.010975 0.071525 -0.066546 -0.036234 11 H 0.005540 0.015467 -0.004812 0.472833 -0.110753 -0.035350 12 H 0.025733 -0.061045 0.430195 -0.072143 0.032376 -0.000250 13 H -0.030905 0.415077 -0.044270 0.018541 -0.006029 0.008605 14 N 0.011357 0.094676 -0.108664 0.056617 -0.067176 0.079781 15 O -0.131552 0.032505 0.158580 -0.011434 -0.009490 -0.062435 16 O -0.213133 -0.056232 -0.015480 0.014332 0.166192 0.076900 17 H 0.331765 -0.003230 -0.014599 0.010112 -0.027773 0.007176 7 8 9 10 11 12 1 C 0.018545 0.045408 0.006208 -0.003787 0.005540 0.025733 2 C 0.009374 0.009382 0.002115 0.000210 0.015467 -0.061045 3 C -0.005144 0.044481 -0.002246 0.010975 -0.004812 0.430195 4 C -0.026648 -0.009906 -0.026383 0.071525 0.472833 -0.072143 5 C -0.112843 0.053888 -0.076229 -0.066546 -0.110753 0.032376 6 C 0.472771 0.022898 0.071952 -0.036234 -0.035350 -0.000250 7 H 0.466382 -0.000875 0.003088 0.000081 -0.000157 0.000046 8 N -0.000875 6.596804 0.382494 0.379900 -0.000856 -0.000578 9 H 0.003088 0.382494 0.371149 -0.008442 0.000101 0.000013 10 H 0.000081 0.379900 -0.008442 0.376576 0.004097 -0.000016 11 H -0.000157 -0.000856 0.000101 0.004097 0.500195 -0.004703 12 H 0.000046 -0.000578 0.000013 -0.000016 -0.004703 0.498412 13 H -0.000161 0.000165 -0.000003 -0.000004 -0.000185 -0.003814 14 N -0.007512 -0.001480 0.000127 -0.000022 -0.000024 -0.000338 15 O -0.000084 0.000037 -0.000008 -0.000003 0.000003 0.000100 16 O 0.003597 -0.000468 -0.000017 -0.000000 0.000002 0.000023 17 H -0.001061 0.000626 -0.000003 0.000011 0.000005 -0.000321 13 14 15 16 17 1 C -0.030905 0.011357 -0.131552 -0.213133 0.331765 2 C 0.415077 0.094676 0.032505 -0.056232 -0.003230 3 C -0.044270 -0.108664 0.158580 -0.015480 -0.014599 4 C 0.018541 0.056617 -0.011434 0.014332 0.010112 5 C -0.006029 -0.067176 -0.009490 0.166192 -0.027773 6 C 0.008605 0.079781 -0.062435 0.076900 0.007176 7 H -0.000161 -0.007512 -0.000084 0.003597 -0.001061 8 N 0.000165 -0.001480 0.000037 -0.000468 0.000626 9 H -0.000003 0.000127 -0.000008 -0.000017 -0.000003 10 H -0.000004 -0.000022 -0.000003 -0.000000 0.000011 11 H -0.000185 -0.000024 0.000003 0.000002 0.000005 12 H -0.003814 -0.000338 0.000100 0.000023 -0.000321 13 H 0.453669 -0.007319 0.003707 -0.000187 -0.000139 14 N -0.007319 5.852342 0.435896 0.440886 0.010193 15 O 0.003707 0.435896 7.758750 -0.047338 -0.009539 16 O -0.000187 0.440886 -0.047338 7.772744 -0.006579 17 H -0.000139 0.010193 -0.009539 -0.006579 0.457603 Mulliken charges: 1 1 C 0.308328 2 C -0.165371 3 C -0.151136 4 C -0.057066 5 C 0.571270 6 C -0.424103 7 H 0.180601 8 N -0.521919 9 H 0.276084 10 H 0.271680 11 H 0.158596 12 H 0.156309 13 H 0.193252 14 N 0.210659 15 O -0.117696 16 O -0.135242 17 H 0.245752 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.554079 2 C 0.027881 3 C 0.005173 4 C 0.101531 5 C 0.571270 6 C -0.243502 8 N 0.025845 14 N 0.210659 15 O -0.117696 16 O -0.135242 Electronic spatial extent (au): = 1463.3651 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -7.0415 Y= 1.4125 Z= 1.0217 Tot= 7.2541 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.9219 YY= -40.0768 ZZ= -54.3937 XY= 4.1913 XZ= 5.3676 YZ= -1.2255 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.8756 YY= 3.7207 ZZ= -10.5962 XY= 4.1913 XZ= 5.3676 YZ= -1.2255 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -79.2133 YYY= 1.5776 ZZZ= 2.0341 XYY= -22.3253 XXY= -9.2709 XXZ= -7.8087 XZZ= 10.9665 YZZ= -1.9973 YYZ= -1.3531 XYZ= 0.2872 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -983.5994 YYYY= -404.5634 ZZZZ= -72.1746 XXXY= 45.4539 XXXZ= 49.8873 YYYX= 36.9865 YYYZ= -8.9411 ZZZX= 1.9691 ZZZY= 1.3604 XXYY= -231.8742 XXZZ= -216.4553 YYZZ= -105.3631 XXYZ= 0.3286 YYXZ= 7.1731 ZZXY= -3.0682 N-N= 5.097328858016D+02 E-N=-2.156545637691D+03 KE= 4.907033535775D+02 B after Tr= 0.116124 -0.199861 -0.074141 Rot= 0.999313 0.028024 0.011073 -0.021567 Ang= 4.25 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 N,5,B7,6,A6,1,D5,0 H,8,B8,5,A7,6,D6,0 H,8,B9,5,A8,6,D7,0 H,4,B10,3,A9,2,D8,0 H,3,B11,4,A10,5,D9,0 H,2,B12,3,A11,4,D10,0 N,1,B13,2,A12,3,D11,0 O,14,B14,1,A13,2,D12,0 O,14,B15,1,A14,2,D13,0 H,1,B16,2,A15,3,D14,0 Variables: B1=1.46138238 B2=1.36751164 B3=1.39942627 B4=1.42551016 B5=1.4594828 B6=1.082987 B7=1.35410382 B8=1.00725646 B9=1.00680435 B10=1.085977 B11=1.08244763 B12=1.0821172 B13=1.58419293 B14=1.20611329 B15=1.20612542 B16=1.11589872 A1=118.39229949 A2=120.37900399 A3=123.97666127 A4=119.10116817 A5=117.49848182 A6=122.97559037 A7=121.09285826 A8=121.30092205 A9=118.01371091 A10=119.15850859 A11=122.91434004 A12=113.47734263 A13=115.29074943 A14=115.74144951 A15=102.75626143 D1=-5.33748838 D2=1.37912983 D3=9.97974934 D4=171.74626302 D5=-174.51159529 D6=-3.63339775 D7=-172.69861124 D8=-177.08284659 D9=179.05060906 D10=177.39837052 D11=148.16112026 D12=25.43013675 D13=-156.66399815 D14=-105.59709219 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-1\FOpt\RB3LYP\6-311+G(2d,p)\C6H7N2O2(1+)\ESSELMAN\0 3-May-2026\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ\\C6H7O2N2(+1) meta-nitra tion arenium aniline\\1,1\C,0.2410923356,-0.1828501776,0.1088182422\C, 0.0003036385,-0.1669123511,1.5501389041\C,1.0626091769,0.0459893132,2. 3845655926\C,2.360992597,0.1317810548,1.8695566895\C,2.675612904,0.037 9200262,0.4823712687\C,1.6158496274,-0.1934546529,-0.3811001073\H,1.76 71332616,-0.3430065366,-1.4429891499\N,3.9583933137,0.1460503867,0.062 3958029\H,4.2025207535,0.0070537184,-0.9048928324\H,4.7201673462,0.205 5698146,0.7179968675\H,3.1810002967,0.2532466296,2.5711117749\H,0.9142 855847,0.112231681,3.4547547998\H,-1.0146598966,-0.2808467801,1.907693 9259\N,-0.7268953328,-1.1560988177,-0.6820383789\O,-1.7865938808,-1.37 40712465,-0.1489002291\O,-0.3212813139,-1.5449445687,-1.7492847358\H,- 0.1778121603,0.7971618498,-0.221825691\\Version=ES64L-G16RevC.01\State =1-A\HF=-492.5398493\RMSD=4.944e-09\RMSF=3.312e-05\Dipole=2.1686952,1. 2929541,1.330472\Quadrupole=7.7161662,-9.2629751,1.5468089,0.0413884,- 0.716682,0.0820402\PG=C01 [X(C6H7N2O2)]\\@ The archive entry for this job was punched. THE MORE ACCURATE THE CALCULATIONS BECOME, THE MORE THE CONCEPTS TEND TO VANISH INTO THIN AIR. -- R.S. MULLIKEN, J.C.P. 43,S2(1965) Job cpu time: 0 days 2 hours 28 minutes 54.6 seconds. Elapsed time: 0 days 0 hours 9 minutes 26.6 seconds. File lengths (MBytes): RWF= 64 Int= 0 D2E= 0 Chk= 8 Scr= 1 Normal termination of Gaussian 16 at Sun May 3 08:02:09 2026. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=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-1704971/384803/Gau-13905.chk" ------------------------------------------- C6H7O2N2(+1) meta-nitration arenium aniline ------------------------------------------- Charge = 1 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.2410923356,-0.1828501776,0.1088182422 C,0,0.0003036385,-0.1669123511,1.5501389041 C,0,1.0626091769,0.0459893132,2.3845655926 C,0,2.360992597,0.1317810548,1.8695566895 C,0,2.675612904,0.0379200262,0.4823712687 C,0,1.6158496274,-0.1934546529,-0.3811001073 H,0,1.7671332616,-0.3430065366,-1.4429891499 N,0,3.9583933137,0.1460503867,0.0623958029 H,0,4.2025207535,0.0070537184,-0.9048928324 H,0,4.7201673462,0.2055698146,0.7179968675 H,0,3.1810002967,0.2532466296,2.5711117749 H,0,0.9142855847,0.112231681,3.4547547998 H,0,-1.0146598966,-0.2808467801,1.9076939259 N,0,-0.7268953328,-1.1560988177,-0.6820383789 O,0,-1.7865938808,-1.3740712465,-0.1489002291 O,0,-0.3212813139,-1.5449445687,-1.7492847358 H,0,-0.1778121603,0.7971618498,-0.221825691 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4614 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4595 calculate D2E/DX2 analytically ! ! R3 R(1,14) 1.5842 calculate D2E/DX2 analytically ! ! R4 R(1,17) 1.1159 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3675 calculate D2E/DX2 analytically ! ! R6 R(2,13) 1.0821 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3994 calculate D2E/DX2 analytically ! ! R8 R(3,12) 1.0824 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.4255 calculate D2E/DX2 analytically ! ! R10 R(4,11) 1.086 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.3864 calculate D2E/DX2 analytically ! ! R12 R(5,8) 1.3541 calculate D2E/DX2 analytically ! ! R13 R(6,7) 1.083 calculate D2E/DX2 analytically ! ! R14 R(8,9) 1.0073 calculate D2E/DX2 analytically ! ! R15 R(8,10) 1.0068 calculate D2E/DX2 analytically ! ! R16 R(14,15) 1.2061 calculate D2E/DX2 analytically ! ! R17 R(14,16) 1.2061 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 119.1012 calculate D2E/DX2 analytically ! ! A2 A(2,1,14) 113.4773 calculate D2E/DX2 analytically ! ! A3 A(2,1,17) 102.7563 calculate D2E/DX2 analytically ! ! A4 A(6,1,14) 113.7982 calculate D2E/DX2 analytically ! ! A5 A(6,1,17) 105.1011 calculate D2E/DX2 analytically ! ! A6 A(14,1,17) 99.337 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 118.3923 calculate D2E/DX2 analytically ! ! A8 A(1,2,13) 118.6384 calculate D2E/DX2 analytically ! ! A9 A(3,2,13) 122.9143 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 120.379 calculate D2E/DX2 analytically ! ! A11 A(2,3,12) 120.4211 calculate D2E/DX2 analytically ! ! A12 A(4,3,12) 119.1585 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 123.9767 calculate D2E/DX2 analytically ! ! A14 A(3,4,11) 118.0137 calculate D2E/DX2 analytically ! ! A15 A(5,4,11) 117.9925 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 116.6371 calculate D2E/DX2 analytically ! ! A17 A(4,5,8) 120.3736 calculate D2E/DX2 analytically ! ! A18 A(6,5,8) 122.9756 calculate D2E/DX2 analytically ! ! A19 A(1,6,5) 120.6459 calculate D2E/DX2 analytically ! ! A20 A(1,6,7) 117.4985 calculate D2E/DX2 analytically ! ! A21 A(5,6,7) 121.7985 calculate D2E/DX2 analytically ! ! A22 A(5,8,9) 121.0929 calculate D2E/DX2 analytically ! ! A23 A(5,8,10) 121.3009 calculate D2E/DX2 analytically ! ! A24 A(9,8,10) 116.7506 calculate D2E/DX2 analytically ! ! A25 A(1,14,15) 115.2907 calculate D2E/DX2 analytically ! ! A26 A(1,14,16) 115.7414 calculate D2E/DX2 analytically ! ! A27 A(15,14,16) 128.9277 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 9.9797 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,13) -172.637 calculate D2E/DX2 analytically ! ! D3 D(14,1,2,3) 148.1611 calculate D2E/DX2 analytically ! ! D4 D(14,1,2,13) -34.4556 calculate D2E/DX2 analytically ! ! D5 D(17,1,2,3) -105.5971 calculate D2E/DX2 analytically ! ! D6 D(17,1,2,13) 71.7861 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) -10.9533 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,7) 171.7463 calculate D2E/DX2 analytically ! ! D9 D(14,1,6,5) -149.0088 calculate D2E/DX2 analytically ! ! D10 D(14,1,6,7) 33.6908 calculate D2E/DX2 analytically ! ! D11 D(17,1,6,5) 103.3736 calculate D2E/DX2 analytically ! ! D12 D(17,1,6,7) -73.9268 calculate D2E/DX2 analytically ! ! D13 D(2,1,14,15) 25.4301 calculate D2E/DX2 analytically ! ! D14 D(2,1,14,16) -156.664 calculate D2E/DX2 analytically ! ! D15 D(6,1,14,15) 165.8807 calculate D2E/DX2 analytically ! ! D16 D(6,1,14,16) -16.2134 calculate D2E/DX2 analytically ! ! D17 D(17,1,14,15) -82.9535 calculate D2E/DX2 analytically ! ! D18 D(17,1,14,16) 94.9523 calculate D2E/DX2 analytically ! ! D19 D(1,2,3,4) -5.3375 calculate D2E/DX2 analytically ! ! D20 D(1,2,3,12) 177.0206 calculate D2E/DX2 analytically ! ! D21 D(13,2,3,4) 177.3984 calculate D2E/DX2 analytically ! ! D22 D(13,2,3,12) -0.2435 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,5) 1.3791 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,11) -177.0828 calculate D2E/DX2 analytically ! ! D25 D(12,3,4,5) 179.0506 calculate D2E/DX2 analytically ! ! D26 D(12,3,4,11) 0.5886 calculate D2E/DX2 analytically ! ! D27 D(3,4,5,6) -2.0504 calculate D2E/DX2 analytically ! ! D28 D(3,4,5,8) 179.2565 calculate D2E/DX2 analytically ! ! D29 D(11,4,5,6) 176.4118 calculate D2E/DX2 analytically ! ! D30 D(11,4,5,8) -2.2812 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) 6.8325 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,7) -175.9851 calculate D2E/DX2 analytically ! ! D33 D(8,5,6,1) -174.5116 calculate D2E/DX2 analytically ! ! D34 D(8,5,6,7) 2.6708 calculate D2E/DX2 analytically ! ! D35 D(4,5,8,9) 174.974 calculate D2E/DX2 analytically ! ! D36 D(4,5,8,10) 5.9088 calculate D2E/DX2 analytically ! ! D37 D(6,5,8,9) -3.6334 calculate D2E/DX2 analytically ! ! D38 D(6,5,8,10) -172.6986 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 0.241092 -0.182850 0.108818 2 6 0 0.000304 -0.166912 1.550139 3 6 0 1.062609 0.045989 2.384566 4 6 0 2.360993 0.131781 1.869557 5 6 0 2.675613 0.037920 0.482371 6 6 0 1.615850 -0.193455 -0.381100 7 1 0 1.767133 -0.343007 -1.442989 8 7 0 3.958393 0.146050 0.062396 9 1 0 4.202521 0.007054 -0.904893 10 1 0 4.720167 0.205570 0.717997 11 1 0 3.181000 0.253247 2.571112 12 1 0 0.914286 0.112232 3.454755 13 1 0 -1.014660 -0.280847 1.907694 14 7 0 -0.726895 -1.156099 -0.682038 15 8 0 -1.786594 -1.374071 -0.148900 16 8 0 -0.321281 -1.544945 -1.749285 17 1 0 -0.177812 0.797162 -0.221826 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461382 0.000000 3 C 2.430285 1.367512 0.000000 4 C 2.773656 2.400854 1.399426 0.000000 5 C 2.472887 2.887796 2.494031 1.425510 0.000000 6 C 1.459483 2.518011 2.830603 2.393005 1.386440 7 H 2.182328 3.480160 3.911246 3.398684 2.162742 8 N 3.732112 4.240023 3.713226 2.411996 1.354104 9 H 4.093481 4.869915 4.547647 3.332319 2.063226 10 H 4.536968 4.807111 4.022518 2.626260 2.064904 11 H 3.859550 3.366861 2.136665 1.085977 2.159773 12 H 3.425719 2.130926 1.082448 2.146205 3.455844 13 H 2.196012 1.082117 2.156218 3.400992 3.968787 14 N 1.584193 2.547533 3.748520 4.207651 3.789273 15 O 2.365785 2.745354 4.068535 4.852240 4.722659 16 O 2.371521 3.590068 4.640576 4.806456 4.057970 17 H 1.115899 2.025098 2.982647 3.355911 3.035519 6 7 8 9 10 6 C 0.000000 7 H 1.082987 0.000000 8 N 2.408207 2.703143 0.000000 9 H 2.646777 2.518571 1.007256 0.000000 10 H 3.317231 3.700163 1.006804 1.714975 0.000000 11 H 3.371171 4.297388 2.628590 3.631353 2.409428 12 H 3.911447 4.992243 4.558052 5.461692 4.688634 13 H 3.487950 4.355378 5.321525 5.934013 5.877093 14 N 2.550628 2.731363 4.919523 5.069687 5.786599 15 O 3.608933 3.920043 5.946452 6.192619 6.751646 16 O 2.729639 2.428981 4.945429 4.856592 5.879454 17 H 2.055216 2.563988 4.196775 4.503129 5.022295 11 12 13 14 15 11 H 0.000000 12 H 2.436946 0.000000 13 H 4.281232 2.503745 0.000000 14 N 5.276447 4.627655 2.748743 0.000000 15 O 5.892675 4.742381 2.453691 1.206113 0.000000 16 O 5.845109 5.599543 3.930930 1.206125 2.176596 17 H 4.402041 3.896030 2.529283 2.080508 2.703285 16 17 16 O 0.000000 17 H 2.799853 0.000000 Stoichiometry C6H7N2O2(1+) Framework group C1[X(C6H7N2O2)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.598177 0.121482 0.436277 2 6 0 0.325344 1.525705 0.137346 3 6 0 -0.967101 1.899049 -0.108190 4 6 0 -1.980040 0.936280 -0.181841 5 6 0 -1.767994 -0.459744 0.013692 6 6 0 -0.462556 -0.863270 0.248665 7 1 0 -0.196977 -1.908771 0.344868 8 7 0 -2.805537 -1.326761 -0.059682 9 1 0 -2.657772 -2.321211 0.001961 10 1 0 -3.723656 -1.021433 -0.338047 11 1 0 -2.984124 1.269993 -0.426374 12 1 0 -1.213177 2.938116 -0.285611 13 1 0 1.146294 2.230260 0.162245 14 7 0 2.019283 -0.366152 -0.066055 15 8 0 2.852469 0.499215 -0.173988 16 8 0 2.131058 -1.552952 -0.249768 17 1 0 0.789989 0.136322 1.535467 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5768432 0.9806043 0.7271470 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 332 symmetry adapted cartesian basis functions of A symmetry. There are 312 symmetry adapted basis functions of A symmetry. 312 basis functions, 476 primitive gaussians, 332 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 509.7328858016 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 312 RedAO= T EigKep= 2.65D-06 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Initial guess from the checkpoint file: "/scratch/webmo-1704971/384803/Gau-13905.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) = -492.539849349 A.U. after 1 cycles NFock= 1 Conv=0.39D-08 -V/T= 2.0037 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 312 NBasis= 312 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 312 NOA= 36 NOB= 36 NVA= 276 NVB= 276 **** Warning!!: The largest alpha MO coefficient is 0.15137686D+03 **** Warning!!: The smallest alpha delta epsilon is 0.89054017D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 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=11111111111111111 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 canonical form, NReq=1210583914. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 51 vectors produced by pass 0 Test12= 1.84D-14 1.85D-09 XBig12= 2.96D+02 1.33D+01. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 1.84D-14 1.85D-09 XBig12= 1.29D+02 3.43D+00. 51 vectors produced by pass 2 Test12= 1.84D-14 1.85D-09 XBig12= 1.68D+00 1.80D-01. 51 vectors produced by pass 3 Test12= 1.84D-14 1.85D-09 XBig12= 9.71D-03 1.21D-02. 51 vectors produced by pass 4 Test12= 1.84D-14 1.85D-09 XBig12= 3.42D-05 6.13D-04. 51 vectors produced by pass 5 Test12= 1.84D-14 1.85D-09 XBig12= 6.48D-08 2.28D-05. 14 vectors produced by pass 6 Test12= 1.84D-14 1.85D-09 XBig12= 8.91D-11 7.22D-07. 3 vectors produced by pass 7 Test12= 1.84D-14 1.85D-09 XBig12= 1.09D-13 2.99D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 323 with 54 vectors. Isotropic polarizability for W= 0.000000 97.17 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.34162 -19.34105 -14.73449 -14.51279 -10.44333 Alpha occ. eigenvalues -- -10.43792 -10.42409 -10.41449 -10.40725 -10.39243 Alpha occ. eigenvalues -- -1.42072 -1.25504 -1.13300 -1.07431 -0.99617 Alpha occ. eigenvalues -- -0.95791 -0.88664 -0.82635 -0.80431 -0.75173 Alpha occ. eigenvalues -- -0.73667 -0.72599 -0.70926 -0.70145 -0.69034 Alpha occ. eigenvalues -- -0.65838 -0.64949 -0.63318 -0.59455 -0.58412 Alpha occ. eigenvalues -- -0.56719 -0.51473 -0.49620 -0.48374 -0.48091 Alpha occ. eigenvalues -- -0.41874 Alpha virt. eigenvalues -- -0.32968 -0.24005 -0.20902 -0.15158 -0.13417 Alpha virt. eigenvalues -- -0.13104 -0.12152 -0.10370 -0.09549 -0.09182 Alpha virt. eigenvalues -- -0.08356 -0.06771 -0.05754 -0.05397 -0.04912 Alpha virt. eigenvalues -- -0.04361 -0.03004 -0.02206 -0.01082 -0.00711 Alpha virt. eigenvalues -- -0.00522 -0.00089 0.00324 0.00859 0.01632 Alpha virt. eigenvalues -- 0.03048 0.03678 0.04031 0.04563 0.05062 Alpha virt. eigenvalues -- 0.05472 0.06038 0.06270 0.06892 0.07275 Alpha virt. eigenvalues -- 0.07439 0.07918 0.08770 0.09563 0.10930 Alpha virt. eigenvalues -- 0.11172 0.11575 0.12683 0.12890 0.13038 Alpha virt. eigenvalues -- 0.14975 0.15264 0.16582 0.17356 0.17435 Alpha virt. eigenvalues -- 0.18264 0.19225 0.20664 0.21214 0.23159 Alpha virt. eigenvalues -- 0.23715 0.26119 0.26485 0.27831 0.29650 Alpha virt. eigenvalues -- 0.30535 0.31979 0.32682 0.33351 0.33907 Alpha virt. eigenvalues -- 0.34663 0.36621 0.36778 0.38165 0.38673 Alpha virt. eigenvalues -- 0.38849 0.42077 0.42670 0.43357 0.43610 Alpha virt. eigenvalues -- 0.46415 0.47126 0.47651 0.49034 0.49300 Alpha virt. eigenvalues -- 0.49511 0.51671 0.53239 0.54155 0.54652 Alpha virt. eigenvalues -- 0.57047 0.58007 0.58618 0.60278 0.61478 Alpha virt. eigenvalues -- 0.62450 0.63560 0.64800 0.65502 0.66163 Alpha virt. eigenvalues -- 0.66854 0.68151 0.70249 0.71991 0.73613 Alpha virt. eigenvalues -- 0.75401 0.77069 0.83227 0.84559 0.86312 Alpha virt. eigenvalues -- 0.88313 0.89782 0.91572 0.93135 0.94719 Alpha virt. eigenvalues -- 0.95535 0.96023 0.98020 0.98267 0.99821 Alpha virt. eigenvalues -- 1.00703 1.01619 1.04344 1.05384 1.06612 Alpha virt. eigenvalues -- 1.08021 1.10260 1.10907 1.11950 1.12265 Alpha virt. eigenvalues -- 1.13453 1.14243 1.16595 1.20317 1.23023 Alpha virt. eigenvalues -- 1.24914 1.26156 1.29237 1.29873 1.32697 Alpha virt. eigenvalues -- 1.34495 1.36161 1.38897 1.41758 1.45295 Alpha virt. eigenvalues -- 1.46310 1.47362 1.48909 1.51469 1.53334 Alpha virt. eigenvalues -- 1.55867 1.57313 1.59027 1.62529 1.63179 Alpha virt. eigenvalues -- 1.64199 1.67722 1.69964 1.74260 1.76376 Alpha virt. eigenvalues -- 1.77046 1.78243 1.83503 1.86329 1.91256 Alpha virt. eigenvalues -- 1.93752 2.00238 2.01632 2.05238 2.09160 Alpha virt. eigenvalues -- 2.13498 2.14144 2.18773 2.27089 2.34515 Alpha virt. eigenvalues -- 2.35192 2.37574 2.40965 2.42189 2.43896 Alpha virt. eigenvalues -- 2.46766 2.50366 2.52614 2.54750 2.56021 Alpha virt. eigenvalues -- 2.58632 2.59297 2.62970 2.64160 2.65425 Alpha virt. eigenvalues -- 2.66863 2.68423 2.75288 2.77372 2.83077 Alpha virt. eigenvalues -- 2.85508 2.93567 2.95935 2.97264 3.00394 Alpha virt. eigenvalues -- 3.01529 3.03211 3.06636 3.10950 3.13219 Alpha virt. eigenvalues -- 3.15486 3.20125 3.22126 3.25405 3.26233 Alpha virt. eigenvalues -- 3.28297 3.29523 3.31855 3.33700 3.35685 Alpha virt. eigenvalues -- 3.37769 3.40912 3.41679 3.44135 3.45611 Alpha virt. eigenvalues -- 3.47912 3.50829 3.51303 3.55487 3.58069 Alpha virt. eigenvalues -- 3.59955 3.60883 3.62607 3.67121 3.71234 Alpha virt. eigenvalues -- 3.73177 3.74721 3.78271 3.81278 3.88613 Alpha virt. eigenvalues -- 4.06511 4.13725 4.24391 4.32052 4.38046 Alpha virt. eigenvalues -- 4.46559 4.56029 4.65521 4.67116 4.68846 Alpha virt. eigenvalues -- 4.75498 4.76780 4.77867 4.83252 4.86125 Alpha virt. eigenvalues -- 4.87332 4.88564 4.94890 4.95266 5.02722 Alpha virt. eigenvalues -- 5.14378 5.22927 5.27524 5.34746 5.79554 Alpha virt. eigenvalues -- 6.16982 6.55506 6.60084 6.63658 6.65105 Alpha virt. eigenvalues -- 6.76749 6.80427 6.85612 6.99564 7.09245 Alpha virt. eigenvalues -- 7.10255 23.49851 23.71887 23.77386 23.79909 Alpha virt. eigenvalues -- 23.84621 24.01681 35.36743 35.54641 49.76923 Alpha virt. eigenvalues -- 49.84627 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.974587 -0.208668 0.087634 -0.767490 -0.275706 -0.183863 2 C -0.208668 7.130852 -0.265499 0.288008 -0.171333 -1.066291 3 C 0.087634 -0.265499 5.975047 0.176033 0.030256 -0.301353 4 C -0.767490 0.288008 0.176033 6.143353 0.355973 -0.636257 5 C -0.275706 -0.171333 0.030256 0.355973 6.883999 -1.170078 6 C -0.183863 -1.066291 -0.301353 -0.636257 -1.170078 9.176130 7 H 0.018545 0.009374 -0.005144 -0.026648 -0.112843 0.472771 8 N 0.045408 0.009382 0.044481 -0.009906 0.053888 0.022898 9 H 0.006208 0.002115 -0.002246 -0.026383 -0.076229 0.071952 10 H -0.003787 0.000210 0.010975 0.071525 -0.066546 -0.036234 11 H 0.005540 0.015467 -0.004812 0.472833 -0.110753 -0.035350 12 H 0.025733 -0.061045 0.430195 -0.072143 0.032376 -0.000250 13 H -0.030905 0.415077 -0.044270 0.018541 -0.006029 0.008605 14 N 0.011357 0.094676 -0.108664 0.056617 -0.067176 0.079781 15 O -0.131552 0.032506 0.158580 -0.011434 -0.009490 -0.062435 16 O -0.213133 -0.056232 -0.015480 0.014332 0.166192 0.076900 17 H 0.331765 -0.003230 -0.014599 0.010112 -0.027773 0.007176 7 8 9 10 11 12 1 C 0.018545 0.045408 0.006208 -0.003787 0.005540 0.025733 2 C 0.009374 0.009382 0.002115 0.000210 0.015467 -0.061045 3 C -0.005144 0.044481 -0.002246 0.010975 -0.004812 0.430195 4 C -0.026648 -0.009906 -0.026383 0.071525 0.472833 -0.072143 5 C -0.112843 0.053888 -0.076229 -0.066546 -0.110753 0.032376 6 C 0.472771 0.022898 0.071952 -0.036234 -0.035350 -0.000250 7 H 0.466382 -0.000875 0.003088 0.000081 -0.000157 0.000046 8 N -0.000875 6.596803 0.382494 0.379900 -0.000856 -0.000578 9 H 0.003088 0.382494 0.371149 -0.008442 0.000101 0.000013 10 H 0.000081 0.379900 -0.008442 0.376576 0.004097 -0.000016 11 H -0.000157 -0.000856 0.000101 0.004097 0.500195 -0.004703 12 H 0.000046 -0.000578 0.000013 -0.000016 -0.004703 0.498412 13 H -0.000161 0.000165 -0.000003 -0.000004 -0.000185 -0.003814 14 N -0.007512 -0.001480 0.000127 -0.000022 -0.000024 -0.000338 15 O -0.000084 0.000037 -0.000008 -0.000003 0.000003 0.000100 16 O 0.003597 -0.000468 -0.000017 -0.000000 0.000002 0.000023 17 H -0.001061 0.000626 -0.000003 0.000011 0.000005 -0.000321 13 14 15 16 17 1 C -0.030905 0.011357 -0.131552 -0.213133 0.331765 2 C 0.415077 0.094676 0.032506 -0.056232 -0.003230 3 C -0.044270 -0.108664 0.158580 -0.015480 -0.014599 4 C 0.018541 0.056617 -0.011434 0.014332 0.010112 5 C -0.006029 -0.067176 -0.009490 0.166192 -0.027773 6 C 0.008605 0.079781 -0.062435 0.076900 0.007176 7 H -0.000161 -0.007512 -0.000084 0.003597 -0.001061 8 N 0.000165 -0.001480 0.000037 -0.000468 0.000626 9 H -0.000003 0.000127 -0.000008 -0.000017 -0.000003 10 H -0.000004 -0.000022 -0.000003 -0.000000 0.000011 11 H -0.000185 -0.000024 0.000003 0.000002 0.000005 12 H -0.003814 -0.000338 0.000100 0.000023 -0.000321 13 H 0.453669 -0.007319 0.003707 -0.000187 -0.000139 14 N -0.007319 5.852342 0.435896 0.440886 0.010193 15 O 0.003707 0.435896 7.758750 -0.047338 -0.009539 16 O -0.000187 0.440886 -0.047338 7.772745 -0.006579 17 H -0.000139 0.010193 -0.009539 -0.006579 0.457603 Mulliken charges: 1 1 C 0.308327 2 C -0.165371 3 C -0.151136 4 C -0.057065 5 C 0.571270 6 C -0.424103 7 H 0.180601 8 N -0.521919 9 H 0.276084 10 H 0.271680 11 H 0.158596 12 H 0.156309 13 H 0.193252 14 N 0.210659 15 O -0.117696 16 O -0.135242 17 H 0.245752 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.554079 2 C 0.027881 3 C 0.005173 4 C 0.101531 5 C 0.571270 6 C -0.243502 8 N 0.025845 14 N 0.210659 15 O -0.117696 16 O -0.135242 APT charges: 1 1 C -0.256618 2 C 0.052976 3 C -0.125414 4 C 0.237139 5 C 0.447634 6 C -0.062512 7 H 0.123550 8 N -0.684896 9 H 0.253334 10 H 0.260151 11 H 0.095165 12 H 0.104607 13 H 0.143108 14 N 1.413271 15 O -0.618727 16 O -0.607549 17 H 0.224781 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.031837 2 C 0.196084 3 C -0.020806 4 C 0.332304 5 C 0.447634 6 C 0.061038 8 N -0.171411 14 N 1.413271 15 O -0.618727 16 O -0.607549 Electronic spatial extent (au): = 1463.3651 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -7.0415 Y= 1.4125 Z= 1.0217 Tot= 7.2541 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.9219 YY= -40.0768 ZZ= -54.3937 XY= 4.1913 XZ= 5.3676 YZ= -1.2255 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.8756 YY= 3.7207 ZZ= -10.5962 XY= 4.1913 XZ= 5.3676 YZ= -1.2255 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -79.2133 YYY= 1.5776 ZZZ= 2.0341 XYY= -22.3253 XXY= -9.2709 XXZ= -7.8087 XZZ= 10.9665 YZZ= -1.9973 YYZ= -1.3531 XYZ= 0.2872 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -983.5994 YYYY= -404.5635 ZZZZ= -72.1746 XXXY= 45.4540 XXXZ= 49.8873 YYYX= 36.9865 YYYZ= -8.9411 ZZZX= 1.9691 ZZZY= 1.3604 XXYY= -231.8742 XXZZ= -216.4553 YYZZ= -105.3631 XXYZ= 0.3286 YYXZ= 7.1731 ZZXY= -3.0682 N-N= 5.097328858016D+02 E-N=-2.156545639502D+03 KE= 4.907033546685D+02 Exact polarizability: 129.837 2.831 109.731 3.763 -1.950 51.940 Approx polarizability: 213.601 5.183 229.927 10.546 -7.662 85.177 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -3.0136 -0.0002 0.0004 0.0004 3.1064 5.5580 Low frequencies --- 39.2264 101.1845 152.4246 Diagonal vibrational polarizability: 55.7843494 13.1425375 124.3649805 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 39.2211 101.1839 152.4245 Red. masses -- 10.4037 4.9328 4.3599 Frc consts -- 0.0094 0.0298 0.0597 IR Inten -- 0.0728 5.6093 6.3539 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.01 -0.00 0.01 0.03 0.27 -0.02 -0.10 0.03 2 6 0.00 -0.01 -0.14 0.01 0.01 0.18 0.01 -0.06 0.21 3 6 0.01 -0.03 -0.20 0.05 -0.01 -0.05 0.07 -0.04 -0.05 4 6 0.00 -0.04 -0.09 0.07 -0.03 -0.18 0.06 -0.02 -0.22 5 6 -0.01 -0.02 0.07 0.05 -0.01 0.01 -0.03 -0.00 -0.03 6 6 -0.01 0.00 0.10 0.00 0.03 0.31 -0.03 -0.07 -0.16 7 1 -0.02 0.01 0.21 -0.02 0.04 0.45 -0.05 -0.09 -0.31 8 7 -0.02 -0.01 0.19 0.07 -0.03 -0.12 -0.14 0.09 0.25 9 1 -0.03 -0.01 0.29 0.06 -0.02 0.03 -0.16 0.07 0.14 10 1 -0.02 -0.03 0.17 0.10 -0.05 -0.24 -0.04 0.10 -0.08 11 1 0.01 -0.06 -0.13 0.13 -0.07 -0.44 0.12 -0.01 -0.46 12 1 0.02 -0.05 -0.32 0.07 -0.03 -0.17 0.12 -0.03 -0.08 13 1 0.01 -0.02 -0.21 -0.00 0.03 0.22 0.00 -0.07 0.44 14 7 0.00 0.02 0.01 -0.05 0.01 -0.03 0.02 0.02 -0.00 15 8 0.12 -0.03 0.51 -0.06 -0.00 -0.16 -0.07 0.10 -0.02 16 8 -0.11 0.09 -0.49 -0.12 0.02 -0.12 0.13 0.04 -0.01 17 1 0.02 0.11 -0.01 0.22 -0.00 0.22 -0.06 -0.31 0.04 4 5 6 A A A Frequencies -- 202.6857 216.8189 315.4338 Red. masses -- 1.6888 1.9951 6.5327 Frc consts -- 0.0409 0.0553 0.3830 IR Inten -- 141.2005 67.9235 5.3346 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.05 0.01 0.01 0.06 -0.03 -0.02 0.06 -0.01 2 6 0.02 -0.06 -0.03 -0.03 0.08 0.09 -0.17 0.06 0.07 3 6 0.03 -0.02 -0.02 -0.03 0.02 0.03 -0.21 0.01 0.10 4 6 0.01 0.00 0.02 -0.00 -0.01 -0.08 -0.16 -0.01 -0.13 5 6 -0.03 -0.00 0.04 0.01 0.01 -0.00 -0.10 0.02 -0.02 6 6 -0.03 -0.04 0.06 0.05 0.05 -0.11 -0.08 0.08 0.15 7 1 -0.06 -0.04 0.10 0.10 0.05 -0.26 -0.13 0.08 0.33 8 7 -0.03 0.04 -0.14 0.09 -0.06 -0.00 -0.14 0.04 -0.01 9 1 -0.26 0.06 0.49 0.05 -0.03 0.53 -0.18 0.03 -0.08 10 1 -0.24 0.19 0.71 -0.11 -0.09 0.64 -0.10 0.09 -0.07 11 1 0.01 0.02 0.01 0.02 -0.04 -0.21 -0.13 -0.07 -0.31 12 1 0.05 -0.02 -0.04 -0.07 0.02 0.06 -0.24 0.02 0.20 13 1 0.04 -0.08 -0.07 -0.07 0.12 0.23 -0.25 0.16 0.11 14 7 0.02 0.01 -0.00 -0.02 -0.00 0.00 0.25 -0.05 -0.09 15 8 -0.04 0.06 0.00 0.05 -0.07 0.00 0.31 -0.12 -0.03 16 8 0.09 0.02 -0.01 -0.11 -0.02 0.02 0.20 -0.05 -0.01 17 1 0.02 -0.03 0.00 -0.04 -0.02 -0.02 0.24 0.03 -0.06 7 8 9 A A A Frequencies -- 381.0674 384.7874 413.4740 Red. masses -- 3.5193 3.0360 1.0848 Frc consts -- 0.3011 0.2648 0.1093 IR Inten -- 0.3090 9.2186 7.5820 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 -0.15 -0.04 -0.03 0.09 0.01 0.00 -0.02 2 6 0.03 -0.01 -0.08 -0.01 -0.02 0.05 -0.00 -0.00 -0.02 3 6 -0.01 0.07 0.23 0.04 0.03 -0.13 -0.02 0.00 0.04 4 6 0.03 0.06 -0.17 -0.11 0.14 0.07 0.01 -0.01 0.00 5 6 0.01 0.06 -0.07 -0.10 0.12 0.03 0.02 -0.02 -0.03 6 6 -0.05 0.03 0.11 -0.09 0.10 -0.04 0.01 -0.02 0.00 7 1 -0.14 0.03 0.38 -0.16 0.06 -0.20 0.02 -0.01 0.01 8 7 0.10 -0.06 0.07 0.11 -0.12 -0.01 -0.01 0.03 -0.01 9 1 0.29 -0.04 -0.04 0.37 -0.06 0.36 -0.15 0.06 0.78 10 1 0.02 -0.21 0.16 0.06 -0.46 -0.22 0.12 -0.06 -0.55 11 1 0.08 0.07 -0.38 -0.11 0.21 0.18 -0.01 -0.02 0.06 12 1 0.00 0.12 0.46 0.15 0.03 -0.25 -0.04 0.01 0.13 13 1 0.08 -0.07 -0.19 -0.01 -0.02 0.13 -0.00 0.00 -0.04 14 7 -0.06 -0.07 -0.03 0.04 -0.07 -0.00 -0.01 0.00 -0.00 15 8 -0.15 0.03 0.06 -0.04 -0.01 0.00 -0.00 0.00 0.00 16 8 0.09 -0.06 -0.01 0.13 -0.05 -0.05 -0.01 0.00 0.00 17 1 -0.02 0.12 -0.13 0.02 -0.15 0.07 0.00 0.05 -0.02 10 11 12 A A A Frequencies -- 477.0407 499.3631 537.0088 Red. masses -- 4.2214 3.5085 4.6454 Frc consts -- 0.5660 0.5155 0.7893 IR Inten -- 4.5073 13.7248 5.9959 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.04 0.00 0.03 0.05 -0.13 0.01 0.18 0.07 2 6 0.13 -0.09 -0.02 0.11 0.08 -0.00 0.14 0.24 0.01 3 6 0.14 -0.05 0.08 0.08 -0.04 0.04 0.08 -0.01 -0.03 4 6 0.00 0.05 -0.02 0.06 -0.05 -0.02 0.08 -0.10 0.05 5 6 -0.15 -0.02 -0.15 -0.15 -0.03 0.31 -0.06 -0.14 -0.22 6 6 -0.14 0.01 -0.01 -0.05 0.06 0.03 0.00 0.14 -0.01 7 1 -0.27 0.02 0.37 0.13 0.06 -0.49 0.18 0.20 0.27 8 7 -0.08 -0.16 0.04 -0.10 -0.09 -0.10 -0.17 -0.10 0.04 9 1 0.11 -0.13 0.13 -0.08 -0.09 -0.06 -0.28 -0.12 0.03 10 1 -0.17 -0.37 0.10 -0.03 -0.11 -0.35 -0.19 -0.00 0.17 11 1 0.04 0.26 0.10 0.20 -0.01 -0.52 0.03 0.05 0.44 12 1 0.20 -0.02 0.15 0.03 -0.07 -0.06 -0.15 -0.05 0.10 13 1 0.21 -0.18 -0.22 0.09 0.10 0.07 0.05 0.34 0.17 14 7 0.05 0.14 0.02 -0.03 0.02 -0.06 -0.01 -0.09 0.03 15 8 0.18 0.03 -0.06 0.00 0.01 0.03 -0.11 -0.02 0.01 16 8 -0.14 0.13 0.05 0.01 0.00 0.03 0.11 -0.07 -0.06 17 1 -0.09 -0.18 0.02 0.04 0.06 -0.12 0.01 0.11 0.06 13 14 15 A A A Frequencies -- 582.5923 649.0732 682.0051 Red. masses -- 3.3490 6.1732 2.2549 Frc consts -- 0.6697 1.5323 0.6179 IR Inten -- 6.0733 2.5144 43.1685 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.02 0.20 -0.30 0.00 0.05 0.02 -0.03 -0.17 2 6 0.03 -0.03 -0.15 -0.08 0.12 -0.04 0.01 0.00 0.02 3 6 -0.04 -0.05 0.14 -0.00 0.39 -0.01 0.01 -0.04 -0.07 4 6 -0.06 -0.01 -0.05 0.24 0.06 0.03 -0.01 0.01 -0.03 5 6 -0.03 0.02 0.03 0.01 -0.10 0.06 -0.01 0.02 0.05 6 6 0.03 0.07 -0.10 -0.06 -0.27 -0.02 -0.02 -0.02 0.06 7 1 0.07 0.05 -0.45 0.06 -0.25 -0.06 -0.05 -0.02 0.19 8 7 -0.02 0.01 0.00 -0.03 -0.11 -0.00 0.01 0.01 -0.02 9 1 -0.03 0.01 -0.02 0.03 -0.10 0.02 0.03 0.01 -0.03 10 1 -0.03 0.02 0.03 -0.05 -0.16 -0.00 0.02 -0.01 -0.04 11 1 0.02 -0.03 -0.40 0.23 -0.08 -0.11 -0.06 0.05 0.24 12 1 -0.00 -0.05 0.05 -0.10 0.35 -0.14 -0.04 0.01 0.29 13 1 0.03 -0.02 -0.53 0.20 -0.19 -0.13 -0.09 0.09 0.65 14 7 0.05 -0.04 0.24 0.01 0.00 0.08 0.04 -0.01 0.21 15 8 -0.02 -0.01 -0.09 0.07 -0.08 -0.06 0.00 0.00 -0.08 16 8 0.02 0.00 -0.10 0.08 0.04 -0.05 -0.01 0.02 -0.07 17 1 -0.21 0.21 0.24 -0.33 0.09 0.05 -0.44 0.27 -0.07 16 17 18 A A A Frequencies -- 785.0707 812.7428 861.9915 Red. masses -- 1.4251 8.5461 6.1862 Frc consts -- 0.5175 3.3260 2.7082 IR Inten -- 4.7219 102.4812 108.0394 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 -0.08 0.19 -0.06 -0.04 0.41 -0.11 -0.06 2 6 0.00 0.05 0.11 -0.06 0.03 0.02 -0.03 0.03 0.09 3 6 -0.02 -0.03 0.02 -0.04 0.22 -0.02 -0.04 0.18 -0.02 4 6 -0.00 -0.03 0.03 0.00 0.09 0.01 -0.15 0.17 -0.00 5 6 0.00 0.01 0.04 -0.01 -0.05 0.02 -0.00 -0.04 -0.06 6 6 0.00 0.02 -0.07 0.07 -0.07 -0.01 0.13 -0.10 0.07 7 1 -0.09 0.05 0.54 -0.05 -0.09 0.10 0.08 -0.14 -0.05 8 7 0.02 0.02 -0.01 -0.12 -0.11 -0.01 -0.14 -0.12 -0.00 9 1 0.00 0.02 0.04 -0.16 -0.12 0.01 -0.23 -0.14 0.00 10 1 0.05 0.03 -0.07 -0.11 -0.09 -0.02 -0.14 -0.08 0.00 11 1 0.03 -0.06 -0.12 -0.00 0.01 -0.10 -0.14 0.13 -0.15 12 1 0.01 -0.10 -0.45 0.05 0.23 -0.18 0.27 0.19 -0.41 13 1 0.08 -0.02 -0.48 -0.08 0.06 -0.11 -0.07 0.08 -0.20 14 7 0.01 -0.01 0.05 0.36 -0.14 0.05 -0.21 0.06 0.07 15 8 -0.01 -0.01 -0.01 -0.06 0.35 0.02 -0.02 -0.14 -0.01 16 8 0.01 -0.00 -0.02 -0.26 -0.25 -0.00 0.09 0.10 -0.01 17 1 -0.26 -0.34 -0.03 0.45 -0.17 -0.10 0.15 0.13 0.00 19 20 21 A A A Frequencies -- 879.0598 942.5573 986.1399 Red. masses -- 2.0265 2.5405 1.4017 Frc consts -- 0.9226 1.3298 0.8031 IR Inten -- 47.0848 21.1134 7.6401 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.01 0.11 0.08 -0.06 0.03 -0.03 0.02 0.04 2 6 0.01 0.02 -0.07 0.09 0.21 -0.04 0.04 0.01 -0.06 3 6 -0.01 0.04 -0.03 -0.03 -0.06 0.00 0.01 -0.03 0.06 4 6 0.00 -0.00 -0.10 -0.01 -0.05 0.02 -0.06 0.04 0.06 5 6 -0.02 0.01 0.16 -0.03 0.06 -0.05 0.00 -0.00 -0.00 6 6 0.03 -0.02 -0.15 -0.12 -0.18 0.05 0.03 -0.07 -0.08 7 1 -0.19 -0.01 0.59 -0.37 -0.28 -0.26 -0.10 -0.06 0.41 8 7 -0.01 -0.02 -0.03 0.05 0.08 0.00 0.00 0.00 -0.00 9 1 -0.03 -0.02 -0.04 0.33 0.12 0.03 0.01 0.00 0.02 10 1 0.00 0.00 -0.05 -0.05 -0.19 0.04 -0.00 -0.02 -0.02 11 1 -0.10 0.02 0.31 0.00 -0.06 -0.04 0.06 0.05 -0.39 12 1 -0.11 0.11 0.51 -0.33 -0.14 -0.04 0.13 -0.08 -0.37 13 1 -0.07 0.11 0.09 -0.08 0.42 -0.06 -0.06 0.12 0.46 14 7 -0.04 0.01 -0.04 -0.01 0.01 0.01 -0.00 -0.00 -0.04 15 8 -0.00 -0.02 0.01 0.01 0.01 -0.00 0.00 0.01 0.01 16 8 0.01 0.01 0.01 -0.01 -0.00 0.00 -0.00 -0.01 0.01 17 1 -0.00 -0.30 0.11 0.10 -0.28 0.01 0.02 0.48 0.02 22 23 24 A A A Frequencies -- 994.3672 1021.0649 1042.7278 Red. masses -- 3.2763 1.3532 1.3871 Frc consts -- 1.9086 0.8313 0.8886 IR Inten -- 4.7427 5.5766 5.3290 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 -0.08 0.00 0.01 0.01 0.00 0.00 0.02 -0.01 2 6 -0.15 -0.10 -0.06 -0.02 0.00 0.05 -0.02 0.01 0.11 3 6 -0.04 0.06 0.01 -0.01 -0.02 0.07 0.01 -0.04 -0.11 4 6 0.26 -0.12 0.11 0.05 -0.02 -0.12 0.01 0.01 0.06 5 6 -0.03 0.04 -0.03 -0.02 0.02 0.04 -0.01 0.01 -0.00 6 6 -0.09 0.17 -0.05 -0.01 -0.03 -0.02 0.01 -0.04 -0.05 7 1 -0.41 0.11 0.12 -0.05 -0.05 -0.07 -0.07 -0.04 0.11 8 7 -0.03 0.02 -0.01 -0.01 0.02 -0.01 -0.02 0.02 -0.00 9 1 0.26 0.07 0.05 0.15 0.04 -0.01 0.16 0.05 0.01 10 1 -0.13 -0.24 0.02 -0.07 -0.13 0.02 -0.08 -0.15 0.01 11 1 0.29 -0.24 -0.14 -0.09 0.11 0.63 0.10 0.01 -0.28 12 1 -0.17 -0.02 -0.24 0.04 -0.09 -0.37 -0.13 0.03 0.53 13 1 -0.30 0.05 0.29 0.03 -0.04 -0.17 0.09 -0.10 -0.40 14 7 -0.03 0.01 0.03 0.00 -0.00 -0.01 -0.00 -0.00 0.01 15 8 -0.00 -0.02 -0.00 0.00 0.01 0.00 -0.01 -0.00 0.00 16 8 0.01 0.03 -0.00 0.00 -0.01 0.00 0.00 -0.00 -0.00 17 1 0.14 0.09 -0.01 0.10 0.55 -0.01 0.23 0.52 -0.04 25 26 27 A A A Frequencies -- 1074.7704 1087.9997 1129.7667 Red. masses -- 1.3714 1.4274 1.4769 Frc consts -- 0.9334 0.9955 1.1106 IR Inten -- 8.4608 93.9378 8.5727 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.04 -0.01 -0.07 0.04 -0.04 -0.00 0.04 -0.00 2 6 0.04 0.03 0.01 -0.01 -0.02 -0.03 -0.11 -0.00 -0.00 3 6 -0.01 0.03 -0.00 0.01 -0.02 0.03 0.03 -0.09 0.01 4 6 -0.02 -0.02 -0.01 -0.00 0.01 -0.01 0.09 0.09 0.00 5 6 0.02 -0.03 0.01 -0.01 0.01 0.01 0.00 -0.00 0.00 6 6 -0.09 0.04 -0.04 0.05 -0.03 -0.02 -0.02 -0.04 0.01 7 1 -0.45 -0.04 -0.05 0.21 0.02 0.10 -0.04 -0.05 -0.04 8 7 0.08 -0.05 0.02 -0.03 0.02 -0.01 0.03 -0.05 0.01 9 1 -0.43 -0.13 -0.04 0.19 0.06 0.01 -0.23 -0.09 -0.02 10 1 0.26 0.44 -0.03 -0.11 -0.19 0.01 0.12 0.21 -0.02 11 1 -0.04 -0.03 0.03 0.00 0.05 0.03 0.23 0.52 0.00 12 1 -0.07 0.01 -0.04 0.10 -0.02 -0.05 0.16 -0.06 0.07 13 1 0.13 -0.08 0.01 -0.09 0.06 0.09 -0.49 0.44 -0.20 14 7 0.01 -0.01 0.04 0.03 -0.01 0.09 0.00 0.00 -0.00 15 8 -0.01 -0.02 -0.01 -0.04 -0.05 -0.01 -0.00 -0.00 0.00 16 8 -0.00 0.03 -0.00 -0.00 0.06 -0.01 0.00 -0.01 -0.00 17 1 0.48 0.17 -0.11 0.80 -0.31 -0.21 -0.06 -0.05 0.01 28 29 30 A A A Frequencies -- 1209.8130 1303.0034 1334.1038 Red. masses -- 1.1635 1.7046 2.9949 Frc consts -- 1.0034 1.7051 3.1406 IR Inten -- 1.2897 48.7502 148.2905 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.04 -0.01 -0.02 -0.18 0.01 0.11 0.19 -0.00 2 6 -0.02 -0.00 0.01 0.04 0.01 0.01 -0.08 -0.02 -0.02 3 6 0.07 0.03 0.01 0.01 0.04 -0.01 -0.01 0.03 -0.00 4 6 -0.03 -0.05 0.00 -0.01 -0.01 0.00 -0.02 -0.07 0.01 5 6 0.01 -0.01 0.00 -0.08 -0.05 -0.01 -0.12 -0.13 -0.01 6 6 -0.05 -0.01 -0.01 -0.07 0.03 -0.03 -0.10 -0.07 -0.02 7 1 -0.15 -0.04 -0.03 0.77 0.26 0.19 0.13 -0.01 0.03 8 7 0.01 0.02 -0.00 0.06 0.04 0.01 0.10 0.08 0.01 9 1 0.04 0.02 0.00 0.06 0.04 0.01 0.20 0.11 0.02 10 1 -0.01 -0.02 0.01 0.10 0.14 -0.01 0.13 0.15 0.01 11 1 -0.19 -0.51 0.03 -0.02 -0.04 -0.00 0.14 0.43 -0.03 12 1 0.68 0.19 0.11 -0.07 0.03 -0.01 0.31 0.11 0.03 13 1 -0.25 0.27 -0.12 -0.22 0.32 -0.12 0.30 -0.47 0.19 14 7 0.00 0.00 -0.00 -0.03 0.01 0.01 -0.11 0.04 0.05 15 8 0.00 0.00 0.00 0.04 0.03 -0.01 0.06 0.06 -0.01 16 8 0.00 -0.01 -0.00 -0.00 -0.02 -0.00 0.03 -0.12 -0.03 17 1 -0.02 0.07 -0.01 0.12 0.17 -0.01 0.17 -0.18 -0.01 31 32 33 A A A Frequencies -- 1371.3302 1392.3291 1447.1801 Red. masses -- 7.1909 2.1293 3.2132 Frc consts -- 7.9674 2.4321 3.9648 IR Inten -- 102.8973 13.3036 78.9963 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 0.12 0.01 -0.06 -0.16 0.00 0.03 -0.09 0.02 2 6 0.05 -0.08 0.03 -0.03 0.11 -0.02 -0.16 0.17 -0.05 3 6 -0.04 0.09 -0.01 0.00 0.02 -0.00 0.06 -0.06 0.01 4 6 -0.02 -0.04 0.00 -0.06 -0.10 -0.00 0.03 -0.12 0.02 5 6 -0.15 -0.16 -0.01 0.03 -0.13 0.02 -0.15 0.25 -0.05 6 6 -0.13 -0.08 -0.01 0.10 0.10 0.02 0.08 -0.06 0.01 7 1 0.27 0.01 -0.00 -0.36 -0.01 -0.06 0.35 0.00 0.11 8 7 0.11 0.09 0.01 -0.02 0.06 -0.01 0.03 -0.06 0.01 9 1 0.24 0.12 0.02 0.25 0.10 0.02 -0.29 -0.11 -0.02 10 1 0.16 0.20 0.00 -0.08 -0.12 0.01 0.12 0.21 -0.02 11 1 0.07 0.24 -0.02 0.19 0.65 -0.03 0.07 -0.06 0.01 12 1 -0.01 0.11 -0.02 0.42 0.14 0.07 0.42 0.02 0.09 13 1 -0.00 -0.02 -0.01 0.07 0.00 -0.02 0.34 -0.43 0.10 14 7 0.33 -0.10 -0.13 0.02 -0.01 -0.01 0.05 -0.01 -0.02 15 8 -0.24 -0.19 0.04 0.00 -0.00 -0.00 -0.03 -0.03 0.01 16 8 -0.06 0.27 0.06 -0.01 0.03 0.01 -0.01 0.03 0.01 17 1 -0.47 0.14 0.12 -0.07 0.02 -0.00 0.00 0.05 0.02 34 35 36 A A A Frequencies -- 1489.8991 1587.2467 1617.5810 Red. masses -- 3.1267 3.8163 3.5390 Frc consts -- 4.0893 5.6647 5.4559 IR Inten -- 114.2664 90.1781 112.8382 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.04 -0.02 0.04 -0.06 0.01 0.05 0.02 0.00 2 6 -0.06 -0.09 0.01 -0.23 0.14 -0.05 -0.08 0.02 -0.01 3 6 0.27 0.14 0.03 0.22 -0.11 0.05 0.16 0.05 0.02 4 6 -0.12 -0.14 -0.00 -0.01 0.23 -0.03 -0.13 -0.14 -0.01 5 6 -0.15 0.03 -0.03 0.01 -0.21 0.02 0.30 0.08 0.04 6 6 0.15 -0.02 0.03 -0.03 0.05 -0.00 -0.24 -0.02 -0.04 7 1 -0.28 -0.15 -0.04 -0.05 0.05 -0.01 0.39 0.16 0.06 8 7 0.04 0.02 0.00 0.01 0.05 -0.00 -0.04 -0.00 -0.01 9 1 0.01 0.02 0.00 0.17 0.07 0.02 -0.33 -0.06 -0.07 10 1 0.07 0.11 -0.01 -0.00 -0.01 0.00 -0.20 -0.45 0.02 11 1 -0.05 0.09 -0.02 -0.29 -0.54 0.00 0.06 0.42 -0.05 12 1 -0.69 -0.11 -0.11 -0.31 -0.28 -0.02 -0.18 -0.04 -0.03 13 1 -0.34 0.21 -0.11 0.17 -0.35 0.07 -0.00 -0.09 0.01 14 7 -0.01 0.03 0.01 0.02 -0.02 -0.00 0.03 0.02 -0.00 15 8 0.00 -0.00 -0.00 -0.01 -0.00 0.00 -0.02 -0.01 0.00 16 8 0.01 -0.03 -0.01 -0.01 0.02 0.00 -0.00 -0.00 -0.00 17 1 -0.01 0.04 -0.02 -0.05 -0.03 0.00 -0.02 0.06 -0.00 37 38 39 A A A Frequencies -- 1671.5445 1674.9075 2867.1997 Red. masses -- 1.9425 2.9576 1.0742 Frc consts -- 3.1977 4.8884 5.2028 IR Inten -- 446.2726 40.8846 59.4448 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.01 0.00 -0.01 -0.03 0.00 -0.01 0.00 -0.08 2 6 -0.00 0.01 -0.00 0.02 0.01 -0.00 -0.00 0.00 -0.00 3 6 0.01 -0.00 0.00 -0.03 -0.01 -0.00 0.00 0.00 0.00 4 6 -0.01 -0.01 -0.00 0.02 0.03 0.00 -0.00 -0.00 0.00 5 6 0.07 0.02 0.00 -0.06 -0.05 -0.00 0.00 -0.00 0.00 6 6 -0.03 0.00 -0.00 0.03 0.02 0.01 -0.00 -0.00 -0.00 7 1 0.01 0.02 0.00 -0.07 -0.00 -0.01 -0.00 0.01 0.00 8 7 -0.09 -0.07 -0.01 0.08 0.07 0.01 -0.00 0.00 -0.00 9 1 0.67 0.06 0.16 -0.63 -0.05 -0.15 0.00 0.00 0.00 10 1 0.16 0.65 0.00 -0.15 -0.63 -0.00 -0.00 -0.00 -0.00 11 1 -0.01 0.02 -0.01 -0.00 -0.06 0.01 0.00 -0.00 0.00 12 1 -0.01 -0.01 0.00 0.05 0.01 0.01 -0.00 -0.00 -0.00 13 1 0.02 -0.01 0.01 0.03 -0.00 0.01 -0.01 -0.00 0.01 14 7 0.06 0.18 0.01 0.10 0.28 0.01 0.00 -0.00 -0.00 15 8 -0.06 -0.06 0.01 -0.09 -0.10 0.01 -0.00 -0.00 0.00 16 8 0.01 -0.09 -0.01 0.01 -0.13 -0.02 -0.00 0.00 0.00 17 1 0.01 0.02 -0.00 0.02 0.01 -0.00 0.19 -0.00 0.98 40 41 42 A A A Frequencies -- 3167.2625 3198.2652 3200.1300 Red. masses -- 1.0911 1.0910 1.0917 Frc consts -- 6.4487 6.5753 6.5872 IR Inten -- 1.7982 18.6971 5.3600 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 2 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.02 0.02 0.00 3 6 0.01 -0.01 0.00 0.00 0.00 -0.00 0.02 -0.08 0.01 4 6 -0.08 0.03 -0.02 -0.00 -0.00 -0.00 0.01 -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 -0.00 0.00 0.02 -0.08 0.01 0.00 -0.00 0.00 7 1 -0.00 0.01 -0.00 -0.24 0.96 -0.09 -0.01 0.03 -0.00 8 7 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 9 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 10 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 11 1 0.91 -0.30 0.22 -0.00 0.00 -0.00 -0.14 0.04 -0.03 12 1 -0.04 0.14 -0.02 0.00 -0.01 0.00 -0.21 0.89 -0.15 13 1 -0.02 -0.01 -0.00 0.04 0.04 0.00 -0.26 -0.22 -0.01 14 7 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 15 8 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 16 8 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 17 1 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 43 44 45 A A A Frequencies -- 3216.5791 3595.9280 3707.0956 Red. masses -- 1.0957 1.0464 1.1055 Frc consts -- 6.6793 7.9719 8.9509 IR Inten -- 29.2897 177.1451 67.3917 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 2 6 -0.06 -0.05 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 3 6 0.01 -0.03 0.01 -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 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 7 1 0.01 -0.05 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 8 7 0.00 -0.00 -0.00 -0.04 -0.04 -0.01 0.05 -0.06 0.02 9 1 -0.00 0.00 -0.00 -0.11 0.71 -0.05 -0.10 0.68 -0.04 10 1 0.00 -0.00 0.00 0.63 -0.22 0.19 -0.66 0.22 -0.20 11 1 -0.03 0.01 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 12 1 -0.08 0.32 -0.06 -0.00 0.00 -0.00 -0.00 0.00 0.00 13 1 0.71 0.61 0.02 -0.00 -0.00 -0.00 0.00 0.00 -0.00 14 7 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 15 8 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 16 8 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 17 1 0.00 -0.00 0.01 -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 7 and mass 14.00307 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 7 and mass 14.00307 Atom 15 has atomic number 8 and mass 15.99491 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 1 and mass 1.00783 Molecular mass: 139.05075 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 700.369038 1840.437814 2481.948369 X 0.999816 0.017347 0.008161 Y -0.017299 0.999833 -0.005912 Z -0.008262 0.005770 0.999949 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.12367 0.04706 0.03490 Rotational constants (GHZ): 2.57684 0.98060 0.72715 Zero-point vibrational energy 336771.7 (Joules/Mol) 80.49038 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 56.43 145.58 219.30 291.62 311.95 (Kelvin) 453.84 548.27 553.62 594.90 686.36 718.47 772.64 838.22 933.87 981.25 1129.54 1169.36 1240.21 1264.77 1356.13 1418.84 1430.67 1469.08 1500.25 1546.35 1565.39 1625.48 1740.65 1874.73 1919.48 1973.04 2003.25 2082.17 2143.63 2283.69 2327.34 2404.98 2409.82 4125.26 4556.98 4601.59 4604.27 4627.94 5173.74 5333.68 Zero-point correction= 0.128270 (Hartree/Particle) Thermal correction to Energy= 0.137479 Thermal correction to Enthalpy= 0.138424 Thermal correction to Gibbs Free Energy= 0.093414 Sum of electronic and zero-point Energies= -492.411580 Sum of electronic and thermal Energies= -492.402370 Sum of electronic and thermal Enthalpies= -492.401426 Sum of electronic and thermal Free Energies= -492.446435 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 86.270 34.325 94.730 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.701 Rotational 0.889 2.981 29.549 Vibrational 84.492 28.364 24.480 Vibration 1 0.594 1.981 5.298 Vibration 2 0.604 1.948 3.431 Vibration 3 0.619 1.900 2.642 Vibration 4 0.639 1.836 2.109 Vibration 5 0.646 1.815 1.985 Vibration 6 0.703 1.644 1.334 Vibration 7 0.751 1.511 1.035 Vibration 8 0.754 1.503 1.020 Vibration 9 0.777 1.441 0.914 Vibration 10 0.834 1.301 0.718 Vibration 11 0.855 1.251 0.660 Vibration 12 0.892 1.168 0.572 Vibration 13 0.939 1.069 0.481 Q Log10(Q) Ln(Q) Total Bot 0.107744D-42 -42.967606 -98.936569 Total V=0 0.107709D+17 16.032253 36.915626 Vib (Bot) 0.261104D-56 -56.583186 -130.287600 Vib (Bot) 1 0.527562D+01 0.722273 1.663096 Vib (Bot) 2 0.202780D+01 0.307024 0.706949 Vib (Bot) 3 0.132935D+01 0.123640 0.284691 Vib (Bot) 4 0.982749D+00 -0.007557 -0.017402 Vib (Bot) 5 0.913507D+00 -0.039288 -0.090464 Vib (Bot) 6 0.597566D+00 -0.223614 -0.514891 Vib (Bot) 7 0.474116D+00 -0.324115 -0.746302 Vib (Bot) 8 0.468305D+00 -0.329471 -0.758636 Vib (Bot) 9 0.426776D+00 -0.369800 -0.851495 Vib (Bot) 10 0.351480D+00 -0.454100 -1.045603 Vib (Bot) 11 0.329311D+00 -0.482394 -1.110753 Vib (Bot) 12 0.295866D+00 -0.528905 -1.217850 Vib (Bot) 13 0.260879D+00 -0.583561 -1.343699 Vib (V=0) 0.261019D+03 2.416673 5.564595 Vib (V=0) 1 0.579926D+01 0.763373 1.757730 Vib (V=0) 2 0.258853D+01 0.413053 0.951090 Vib (V=0) 3 0.192027D+01 0.283363 0.652467 Vib (V=0) 4 0.160263D+01 0.204834 0.471647 Vib (V=0) 5 0.154139D+01 0.187913 0.432685 Vib (V=0) 6 0.127916D+01 0.106924 0.246201 Vib (V=0) 7 0.118905D+01 0.075199 0.173153 Vib (V=0) 8 0.118506D+01 0.073741 0.169795 Vib (V=0) 9 0.115737D+01 0.063473 0.146152 Vib (V=0) 10 0.111118D+01 0.045783 0.105420 Vib (V=0) 11 0.109870D+01 0.040880 0.094131 Vib (V=0) 12 0.108098D+01 0.033817 0.077867 Vib (V=0) 13 0.106397D+01 0.026928 0.062004 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.644487D+08 7.809214 17.981380 Rotational 0.640274D+06 5.806366 13.369652 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000025140 0.000019532 -0.000081359 2 6 0.000010669 -0.000012267 0.000043251 3 6 -0.000118781 -0.000011193 0.000015139 4 6 0.000101753 0.000020612 -0.000047334 5 6 -0.000028526 -0.000021838 0.000004390 6 6 -0.000020073 -0.000016837 0.000032264 7 1 -0.000000185 0.000008603 0.000002390 8 7 0.000025816 0.000040710 -0.000004433 9 1 -0.000008730 0.000006073 -0.000002171 10 1 -0.000000638 -0.000027301 0.000002534 11 1 -0.000010395 -0.000000553 0.000006471 12 1 0.000012588 -0.000004494 -0.000000910 13 1 -0.000003645 0.000006844 -0.000012055 14 7 0.000028103 0.000037262 0.000077618 15 8 -0.000017529 -0.000009156 0.000002806 16 8 -0.000006523 -0.000026774 -0.000047033 17 1 0.000010956 -0.000009223 0.000008433 ------------------------------------------------------------------- Cartesian Forces: Max 0.000118781 RMS 0.000033126 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000086128 RMS 0.000016880 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 --- 0.00112 0.00154 0.00463 0.00618 0.00821 Eigenvalues --- 0.01229 0.01694 0.01950 0.02334 0.02620 Eigenvalues --- 0.02801 0.03007 0.04197 0.04239 0.07632 Eigenvalues --- 0.10922 0.11282 0.11578 0.11969 0.12740 Eigenvalues --- 0.13134 0.13236 0.16654 0.18356 0.19161 Eigenvalues --- 0.19400 0.21053 0.27146 0.28556 0.30686 Eigenvalues --- 0.31606 0.35424 0.35974 0.36072 0.36404 Eigenvalues --- 0.37243 0.37510 0.39269 0.41294 0.47461 Eigenvalues --- 0.47639 0.49425 0.53468 0.62201 0.81547 Angle between quadratic step and forces= 76.79 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00115328 RMS(Int)= 0.00000803 Iteration 2 RMS(Cart)= 0.00000656 RMS(Int)= 0.00000519 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000519 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76161 0.00002 0.00000 0.00016 0.00016 2.76178 R2 2.75802 -0.00003 0.00000 -0.00005 -0.00005 2.75798 R3 2.99369 -0.00002 0.00000 -0.00026 -0.00026 2.99344 R4 2.10874 -0.00001 0.00000 -0.00008 -0.00008 2.10866 R5 2.58422 -0.00003 0.00000 -0.00013 -0.00013 2.58409 R6 2.04491 -0.00000 0.00000 -0.00001 -0.00001 2.04490 R7 2.64453 0.00009 0.00000 0.00028 0.00028 2.64482 R8 2.04553 -0.00000 0.00000 -0.00001 -0.00001 2.04552 R9 2.69382 -0.00001 0.00000 -0.00009 -0.00009 2.69373 R10 2.05220 -0.00000 0.00000 -0.00001 -0.00001 2.05219 R11 2.61999 -0.00000 0.00000 -0.00008 -0.00008 2.61991 R12 2.55889 0.00002 0.00000 0.00030 0.00030 2.55919 R13 2.04655 -0.00000 0.00000 0.00000 0.00000 2.04655 R14 1.90344 -0.00000 0.00000 0.00007 0.00007 1.90351 R15 1.90258 -0.00000 0.00000 0.00008 0.00008 1.90266 R16 2.27922 0.00002 0.00000 0.00004 0.00004 2.27927 R17 2.27925 0.00005 0.00000 0.00009 0.00009 2.27934 A1 2.07871 0.00001 0.00000 -0.00008 -0.00008 2.07862 A2 1.98055 -0.00005 0.00000 -0.00035 -0.00035 1.98020 A3 1.79344 0.00000 0.00000 0.00016 0.00016 1.79359 A4 1.98615 0.00004 0.00000 0.00013 0.00013 1.98629 A5 1.83436 -0.00001 0.00000 0.00002 0.00002 1.83438 A6 1.73376 0.00001 0.00000 0.00026 0.00026 1.73401 A7 2.06634 -0.00000 0.00000 0.00006 0.00006 2.06639 A8 2.07063 -0.00001 0.00000 -0.00017 -0.00017 2.07046 A9 2.14526 0.00001 0.00000 0.00011 0.00011 2.14537 A10 2.10101 -0.00001 0.00000 -0.00004 -0.00004 2.10097 A11 2.10175 0.00002 0.00000 0.00016 0.00016 2.10191 A12 2.07971 -0.00001 0.00000 -0.00012 -0.00012 2.07959 A13 2.16380 -0.00001 0.00000 -0.00004 -0.00004 2.16376 A14 2.05973 -0.00001 0.00000 -0.00010 -0.00010 2.05963 A15 2.05936 0.00002 0.00000 0.00014 0.00014 2.05950 A16 2.03570 -0.00000 0.00000 0.00002 0.00002 2.03572 A17 2.10092 -0.00000 0.00000 -0.00000 -0.00000 2.10091 A18 2.14633 0.00000 0.00000 0.00001 0.00001 2.14633 A19 2.10567 0.00001 0.00000 0.00004 0.00004 2.10571 A20 2.05074 -0.00000 0.00000 -0.00001 -0.00001 2.05073 A21 2.12578 -0.00001 0.00000 -0.00005 -0.00005 2.12573 A22 2.11347 -0.00001 0.00000 -0.00080 -0.00083 2.11264 A23 2.11710 -0.00000 0.00000 -0.00069 -0.00072 2.11638 A24 2.03768 0.00001 0.00000 -0.00070 -0.00073 2.03695 A25 2.01220 -0.00001 0.00000 0.00003 0.00003 2.01223 A26 2.02007 0.00003 0.00000 0.00010 0.00010 2.02017 A27 2.25021 -0.00003 0.00000 -0.00013 -0.00013 2.25008 D1 0.17418 -0.00000 0.00000 -0.00011 -0.00011 0.17407 D2 -3.01308 -0.00000 0.00000 -0.00012 -0.00012 -3.01321 D3 2.58590 0.00001 0.00000 -0.00045 -0.00045 2.58545 D4 -0.60136 0.00001 0.00000 -0.00046 -0.00046 -0.60183 D5 -1.84302 0.00000 0.00000 -0.00020 -0.00020 -1.84322 D6 1.25290 -0.00000 0.00000 -0.00022 -0.00022 1.25269 D7 -0.19117 -0.00001 0.00000 -0.00049 -0.00049 -0.19166 D8 2.99754 -0.00000 0.00000 -0.00001 -0.00001 2.99753 D9 -2.60069 0.00002 0.00000 0.00005 0.00005 -2.60065 D10 0.58802 0.00002 0.00000 0.00052 0.00052 0.58854 D11 1.80421 -0.00000 0.00000 -0.00032 -0.00032 1.80389 D12 -1.29027 0.00000 0.00000 0.00015 0.00015 -1.29011 D13 0.44384 -0.00000 0.00000 0.00041 0.00041 0.44425 D14 -2.73430 -0.00000 0.00000 0.00043 0.00043 -2.73387 D15 2.89516 -0.00000 0.00000 0.00001 0.00001 2.89517 D16 -0.28298 -0.00000 0.00000 0.00003 0.00003 -0.28295 D17 -1.44781 0.00000 0.00000 0.00021 0.00021 -1.44760 D18 1.65723 0.00000 0.00000 0.00023 0.00023 1.65746 D19 -0.09316 0.00001 0.00000 0.00047 0.00047 -0.09268 D20 3.08959 0.00000 0.00000 0.00027 0.00027 3.08986 D21 3.09619 0.00001 0.00000 0.00050 0.00050 3.09668 D22 -0.00425 0.00001 0.00000 0.00029 0.00029 -0.00396 D23 0.02407 -0.00000 0.00000 -0.00029 -0.00029 0.02378 D24 -3.09068 -0.00000 0.00000 -0.00044 -0.00044 -3.09112 D25 3.12502 0.00000 0.00000 -0.00008 -0.00008 3.12494 D26 0.01027 -0.00000 0.00000 -0.00023 -0.00023 0.01004 D27 -0.03579 -0.00000 0.00000 -0.00030 -0.00030 -0.03609 D28 3.12862 -0.00000 0.00000 -0.00155 -0.00155 3.12706 D29 3.07897 -0.00000 0.00000 -0.00015 -0.00015 3.07881 D30 -0.03982 -0.00000 0.00000 -0.00141 -0.00141 -0.04122 D31 0.11925 0.00001 0.00000 0.00068 0.00068 0.11992 D32 -3.07152 0.00000 0.00000 0.00018 0.00018 -3.07134 D33 -3.04580 0.00001 0.00000 0.00196 0.00196 -3.04384 D34 0.04662 0.00000 0.00000 0.00147 0.00147 0.04809 D35 3.05387 0.00001 0.00000 -0.00379 -0.00379 3.05009 D36 0.10313 0.00002 0.00000 0.01017 0.01016 0.11329 D37 -0.06341 0.00000 0.00000 -0.00512 -0.00512 -0.06854 D38 -3.01416 0.00002 0.00000 0.00883 0.00883 -3.00533 Item Value Threshold Converged? Maximum Force 0.000086 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.007912 0.001800 NO RMS Displacement 0.001154 0.001200 YES Predicted change in Energy=-2.694338D-07 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4615 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4595 -DE/DX = 0.0 ! ! R3 R(1,14) 1.5841 -DE/DX = 0.0 ! ! R4 R(1,17) 1.1159 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3674 -DE/DX = 0.0 ! ! R6 R(2,13) 1.0821 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3996 -DE/DX = 0.0001 ! ! R8 R(3,12) 1.0824 -DE/DX = 0.0 ! ! R9 R(4,5) 1.4255 -DE/DX = 0.0 ! ! R10 R(4,11) 1.086 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3864 -DE/DX = 0.0 ! ! R12 R(5,8) 1.3543 -DE/DX = 0.0 ! ! R13 R(6,7) 1.083 -DE/DX = 0.0 ! ! R14 R(8,9) 1.0073 -DE/DX = 0.0 ! ! R15 R(8,10) 1.0068 -DE/DX = 0.0 ! ! R16 R(14,15) 1.2061 -DE/DX = 0.0 ! ! R17 R(14,16) 1.2062 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.0964 -DE/DX = 0.0 ! ! A2 A(2,1,14) 113.4572 -DE/DX = -0.0001 ! ! A3 A(2,1,17) 102.7652 -DE/DX = 0.0 ! ! A4 A(6,1,14) 113.8059 -DE/DX = 0.0 ! ! A5 A(6,1,17) 105.1021 -DE/DX = 0.0 ! ! A6 A(14,1,17) 99.3517 -DE/DX = 0.0 ! ! A7 A(1,2,3) 118.3956 -DE/DX = 0.0 ! ! A8 A(1,2,13) 118.6286 -DE/DX = 0.0 ! ! A9 A(3,2,13) 122.9208 -DE/DX = 0.0 ! ! A10 A(2,3,4) 120.3768 -DE/DX = 0.0 ! ! A11 A(2,3,12) 120.4305 -DE/DX = 0.0 ! ! A12 A(4,3,12) 119.1518 -DE/DX = 0.0 ! ! A13 A(3,4,5) 123.9744 -DE/DX = 0.0 ! ! A14 A(3,4,11) 118.0079 -DE/DX = 0.0 ! ! A15 A(5,4,11) 118.0007 -DE/DX = 0.0 ! ! A16 A(4,5,6) 116.6384 -DE/DX = 0.0 ! ! A17 A(4,5,8) 120.3734 -DE/DX = 0.0 ! ! A18 A(6,5,8) 122.9759 -DE/DX = 0.0 ! ! A19 A(1,6,5) 120.6481 -DE/DX = 0.0 ! ! A20 A(1,6,7) 117.4982 -DE/DX = 0.0 ! ! A21 A(5,6,7) 121.7954 -DE/DX = 0.0 ! ! A22 A(5,8,9) 121.0455 -DE/DX = 0.0 ! ! A23 A(5,8,10) 121.2598 -DE/DX = 0.0 ! ! A24 A(9,8,10) 116.7088 -DE/DX = 0.0 ! ! A25 A(1,14,15) 115.2925 -DE/DX = 0.0 ! ! A26 A(1,14,16) 115.7474 -DE/DX = 0.0 ! ! A27 A(15,14,16) 128.9201 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 9.9735 -DE/DX = 0.0 ! ! D2 D(6,1,2,13) -172.644 -DE/DX = 0.0 ! ! D3 D(14,1,2,3) 148.1354 -DE/DX = 0.0 ! ! D4 D(14,1,2,13) -34.4822 -DE/DX = 0.0 ! ! D5 D(17,1,2,3) -105.6086 -DE/DX = 0.0 ! ! D6 D(17,1,2,13) 71.7738 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -10.9812 -DE/DX = 0.0 ! ! D8 D(2,1,6,7) 171.7456 -DE/DX = 0.0 ! ! D9 D(14,1,6,5) -149.0061 -DE/DX = 0.0 ! ! D10 D(14,1,6,7) 33.7206 -DE/DX = 0.0 ! ! D11 D(17,1,6,5) 103.3552 -DE/DX = 0.0 ! ! D12 D(17,1,6,7) -73.9181 -DE/DX = 0.0 ! ! D13 D(2,1,14,15) 25.4535 -DE/DX = 0.0 ! ! D14 D(2,1,14,16) -156.6394 -DE/DX = 0.0 ! ! D15 D(6,1,14,15) 165.881 -DE/DX = 0.0 ! ! D16 D(6,1,14,16) -16.2118 -DE/DX = 0.0 ! ! D17 D(17,1,14,15) -82.9415 -DE/DX = 0.0 ! ! D18 D(17,1,14,16) 94.9657 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) -5.3103 -DE/DX = 0.0 ! ! D20 D(1,2,3,12) 177.0362 -DE/DX = 0.0 ! ! D21 D(13,2,3,4) 177.4269 -DE/DX = 0.0 ! ! D22 D(13,2,3,12) -0.2266 -DE/DX = 0.0 ! ! D23 D(2,3,4,5) 1.3625 -DE/DX = 0.0 ! ! D24 D(2,3,4,11) -177.108 -DE/DX = 0.0 ! ! D25 D(12,3,4,5) 179.0458 -DE/DX = 0.0 ! ! D26 D(12,3,4,11) 0.5753 -DE/DX = 0.0 ! ! D27 D(3,4,5,6) -2.0676 -DE/DX = 0.0 ! ! D28 D(3,4,5,8) 179.1675 -DE/DX = 0.0 ! ! D29 D(11,4,5,6) 176.403 -DE/DX = 0.0 ! ! D30 D(11,4,5,8) -2.3619 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) 6.8711 -DE/DX = 0.0 ! ! D32 D(4,5,6,7) -175.9747 -DE/DX = 0.0 ! ! D33 D(8,5,6,1) -174.399 -DE/DX = 0.0 ! ! D34 D(8,5,6,7) 2.7551 -DE/DX = 0.0 ! ! D35 D(4,5,8,9) 174.7572 -DE/DX = 0.0 ! ! D36 D(4,5,8,10) 6.4912 -DE/DX = 0.0 ! ! D37 D(6,5,8,9) -3.9268 -DE/DX = 0.0 ! ! D38 D(6,5,8,10) -172.1929 -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 0.285397D+01 0.725407D+01 0.241970D+02 x 0.216870D+01 0.551228D+01 0.183870D+02 y 0.129295D+01 0.328636D+01 0.109621D+02 z 0.133047D+01 0.338173D+01 0.112802D+02 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 0.971693D+02 0.143990D+02 0.160210D+02 aniso 0.705963D+02 0.104613D+02 0.116398D+02 xx 0.126106D+03 0.186870D+02 0.207921D+02 yx 0.151543D+02 0.224563D+01 0.249860D+01 yy 0.573349D+02 0.849615D+01 0.945325D+01 zx 0.219185D+01 0.324798D+00 0.361387D+00 zy 0.124653D+02 0.184717D+01 0.205526D+01 zz 0.108067D+03 0.160138D+02 0.178178D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.20103982 -0.49730194 0.28552732 6 -2.15156178 -1.59849905 1.22314880 6 -2.22738600 -2.43820908 3.66596346 6 -0.03862240 -2.43397232 5.15016275 6 2.35539041 -1.53852104 4.29954164 6 2.48403095 -0.70509563 1.81897538 1 4.24853403 -0.10617108 0.97270096 7 4.37990297 -1.57241625 5.86418036 1 6.11023007 -1.07852165 5.24360344 1 4.28466907 -2.37495932 7.58658647 1 -0.16062503 -3.20102144 7.04970802 1 -3.96345241 -3.18094703 4.45247790 1 -3.77708257 -1.63942906 -0.01686890 7 0.65970823 -0.97245359 -2.63441080 8 -1.22302793 -1.31293599 -3.87305417 8 2.82941342 -0.87068914 -3.32505470 1 -0.23884950 1.56434738 0.23170915 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.285397D+01 0.725407D+01 0.241970D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.285397D+01 0.725407D+01 0.241970D+02 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 0.971693D+02 0.143990D+02 0.160210D+02 aniso 0.705963D+02 0.104613D+02 0.116398D+02 xx 0.110013D+03 0.163023D+02 0.181388D+02 yx 0.938116D+01 0.139015D+01 0.154675D+01 yy 0.561712D+02 0.832372D+01 0.926138D+01 zx 0.886167D+01 0.131316D+01 0.146109D+01 zy -0.132484D+02 -0.196321D+01 -0.218436D+01 zz 0.125323D+03 0.185710D+02 0.206630D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-1\Freq\RB3LYP\6-311+G(2d,p)\C6H7N2O2(1+)\ESSELMAN\0 3-May-2026\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6 -311+G(2d,p) Freq\\C6H7O2N2(+1) meta-nitration arenium aniline\\1,1\C, 0.2410923356,-0.1828501776,0.1088182422\C,0.0003036385,-0.1669123511,1 .5501389041\C,1.0626091769,0.0459893132,2.3845655926\C,2.360992597,0.1 317810548,1.8695566895\C,2.675612904,0.0379200262,0.4823712687\C,1.615 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YE HAVE SOWN MUCH, AND BRING IN LITTLE. YE EAT, BUT YE HAVE NOT ENOUGH. YE DRINK, BUT YE ARE NOT FILLED WITH DRINK. YE CLOTHE YOU, BUT THERE IS NONE WARM. AND HE THAT EARNETH WAGES EARNETH WAGES TO PUT IT INTO A BAG WITH HOLES. HAGGAI I,6 Job cpu time: 0 days 0 hours 50 minutes 11.0 seconds. Elapsed time: 0 days 0 hours 3 minutes 9.8 seconds. File lengths (MBytes): RWF= 153 Int= 0 D2E= 0 Chk= 9 Scr= 1 Normal termination of Gaussian 16 at Sun May 3 08:05:19 2026.