Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/575103/Gau-22828.inp" -scrdir="/scratch/webmo-13362/575103/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 22829. 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 18-Feb-2021 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. %mem=6gb -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity -------------------------------------------- 1/18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------------------------- C6H2O4N2 dinitrobenzyne Cs -------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 1 B5 2 A4 3 D3 0 N 6 B6 1 A5 2 D4 0 O 7 B7 6 A6 1 D5 0 O 7 B8 6 A7 1 D6 0 H 3 B9 4 A8 5 D7 0 N 2 B10 1 A9 6 D8 0 O 11 B11 2 A10 1 D9 0 O 11 B12 2 A11 1 D10 0 H 1 B13 2 A12 3 D11 0 Variables: B1 1.40373 B2 1.41542 B3 1.37063 B4 1.25091 B5 1.40201 B6 1.47225 B7 1.22918 B8 1.22593 B9 1.08172 B10 1.47949 B11 1.227 B12 1.22873 B13 1.08226 A1 123.92357 A2 108.07373 A3 132.77532 A4 119.31646 A5 121.0955 A6 117.17986 A7 116.60154 A8 129.7253 A9 118.63128 A10 117.56186 A11 117.0293 A12 120.18137 D1 0. D2 0. D3 0. D4 -180. D5 0. D6 180. D7 -180. D8 180. D9 0. D10 180. D11 -180. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4037 estimate D2E/DX2 ! ! R2 R(1,6) 1.402 estimate D2E/DX2 ! ! R3 R(1,14) 1.0823 estimate D2E/DX2 ! ! R4 R(2,3) 1.4154 estimate D2E/DX2 ! ! R5 R(2,11) 1.4795 estimate D2E/DX2 ! ! R6 R(3,4) 1.3706 estimate D2E/DX2 ! ! R7 R(3,10) 1.0817 estimate D2E/DX2 ! ! R8 R(4,5) 1.2509 estimate D2E/DX2 ! ! R9 R(5,6) 1.3836 estimate D2E/DX2 ! ! R10 R(6,7) 1.4722 estimate D2E/DX2 ! ! R11 R(7,8) 1.2292 estimate D2E/DX2 ! ! R12 R(7,9) 1.2259 estimate D2E/DX2 ! ! R13 R(11,12) 1.227 estimate D2E/DX2 ! ! R14 R(11,13) 1.2287 estimate D2E/DX2 ! ! A1 A(2,1,6) 119.3165 estimate D2E/DX2 ! ! A2 A(2,1,14) 120.1814 estimate D2E/DX2 ! ! A3 A(6,1,14) 120.5022 estimate D2E/DX2 ! ! A4 A(1,2,3) 123.9236 estimate D2E/DX2 ! ! A5 A(1,2,11) 118.6313 estimate D2E/DX2 ! ! A6 A(3,2,11) 117.4452 estimate D2E/DX2 ! ! A7 A(2,3,4) 108.0737 estimate D2E/DX2 ! ! A8 A(2,3,10) 122.201 estimate D2E/DX2 ! ! A9 A(4,3,10) 129.7253 estimate D2E/DX2 ! ! A10 A(3,4,5) 132.7753 estimate D2E/DX2 ! ! A11 A(4,5,6) 120.0283 estimate D2E/DX2 ! ! A12 A(1,6,5) 115.8826 estimate D2E/DX2 ! ! A13 A(1,6,7) 121.0955 estimate D2E/DX2 ! ! A14 A(5,6,7) 123.0219 estimate D2E/DX2 ! ! A15 A(6,7,8) 117.1799 estimate D2E/DX2 ! ! A16 A(6,7,9) 116.6015 estimate D2E/DX2 ! ! A17 A(8,7,9) 126.2186 estimate D2E/DX2 ! ! A18 A(2,11,12) 117.5619 estimate D2E/DX2 ! ! A19 A(2,11,13) 117.0293 estimate D2E/DX2 ! ! A20 A(12,11,13) 125.4088 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.0 estimate D2E/DX2 ! ! D2 D(6,1,2,11) 180.0 estimate D2E/DX2 ! ! D3 D(14,1,2,3) -180.0 estimate D2E/DX2 ! ! D4 D(14,1,2,11) 0.0 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 0.0 estimate D2E/DX2 ! ! D6 D(2,1,6,7) -180.0 estimate D2E/DX2 ! ! D7 D(14,1,6,5) 180.0 estimate D2E/DX2 ! ! D8 D(14,1,6,7) 0.0 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 0.0 estimate D2E/DX2 ! ! D10 D(1,2,3,10) 180.0 estimate D2E/DX2 ! ! D11 D(11,2,3,4) 180.0 estimate D2E/DX2 ! ! D12 D(11,2,3,10) 0.0 estimate D2E/DX2 ! ! D13 D(1,2,11,12) 0.0 estimate D2E/DX2 ! ! D14 D(1,2,11,13) 180.0 estimate D2E/DX2 ! ! D15 D(3,2,11,12) 180.0 estimate D2E/DX2 ! ! D16 D(3,2,11,13) 0.0 estimate D2E/DX2 ! ! D17 D(2,3,4,5) 0.0 estimate D2E/DX2 ! ! D18 D(10,3,4,5) -180.0 estimate D2E/DX2 ! ! D19 D(3,4,5,6) 0.0 estimate D2E/DX2 ! ! D20 D(4,5,6,1) 0.0 estimate D2E/DX2 ! ! D21 D(4,5,6,7) 180.0 estimate D2E/DX2 ! ! D22 D(1,6,7,8) 0.0 estimate D2E/DX2 ! ! D23 D(1,6,7,9) 180.0 estimate D2E/DX2 ! ! D24 D(5,6,7,8) -180.0 estimate D2E/DX2 ! ! D25 D(5,6,7,9) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 69 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.403733 3 6 0 1.174491 0.000000 2.193660 4 6 0 2.254518 -0.000000 1.349768 5 6 0 2.358596 -0.000000 0.103197 6 6 0 1.222452 -0.000000 -0.686470 7 7 0 1.268158 -0.000000 -2.158007 8 8 0 0.192666 -0.000000 -2.753153 9 8 0 2.380826 -0.000000 -2.672662 10 1 0 1.141974 -0.000000 3.274887 11 7 0 -1.298581 0.000000 2.112662 12 8 0 -2.318121 0.000000 1.429963 13 8 0 -1.264231 0.000000 3.340917 14 1 0 -0.935546 0.000000 -0.544094 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403733 0.000000 3 C 2.488287 1.415420 0.000000 4 C 2.627684 2.255164 1.370625 0.000000 5 C 2.360853 2.693393 2.402527 1.250908 0.000000 6 C 1.402009 2.421433 2.880529 2.282855 1.383618 7 N 2.503042 3.780769 4.352674 3.643815 2.510398 8 O 2.759886 4.161349 5.043306 4.591862 3.584688 9 O 3.579310 4.720734 5.013615 4.024412 2.775949 10 H 3.468284 2.192105 1.081717 2.223475 3.397026 11 N 2.479850 1.479491 2.474398 3.634078 4.172876 12 O 2.723688 2.318269 3.575132 4.573342 4.861274 13 O 3.572115 2.313214 2.695100 4.043052 4.858776 14 H 1.082259 2.160851 3.456523 3.709882 3.357136 6 7 8 9 10 6 C 0.000000 7 N 1.472246 0.000000 8 O 2.309034 1.229179 0.000000 9 O 2.299302 1.225929 2.189640 0.000000 10 H 3.962175 5.434359 6.102332 6.075204 0.000000 11 N 3.767061 4.982646 5.089202 6.036338 2.703161 12 O 4.124918 5.072960 4.878782 6.237919 3.921224 13 O 4.733227 6.054019 6.265799 7.032039 2.407111 14 H 2.162690 2.731488 2.480485 3.940702 4.347495 11 12 13 14 11 N 0.000000 12 O 1.227004 0.000000 13 O 1.228734 2.182298 0.000000 14 H 2.681445 2.410065 3.898889 0.000000 Stoichiometry C6H2N2O4 Framework group CS[SG(C6H2N2O4)] Deg. of freedom 25 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000000 0.490904 -0.000000 2 6 0 -1.156831 -0.304212 -0.000000 3 6 0 -1.142551 -1.719560 0.000000 4 6 0 0.164668 -2.131616 0.000000 5 6 0 1.250932 -1.511294 0.000000 6 6 0 1.258160 -0.127695 0.000000 7 7 0 2.496757 0.668160 0.000000 8 8 0 2.378034 1.891592 -0.000000 9 8 0 3.551138 0.042714 0.000000 10 1 0 -2.052021 -2.305201 0.000000 11 7 0 -2.476621 0.364404 -0.000000 12 8 0 -2.491499 1.591318 -0.000000 13 8 0 -3.469381 -0.359624 -0.000000 14 1 0 -0.081528 1.570088 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1600312 0.6055147 0.4729376 Standard basis: 6-31G(d) (6D, 7F) There are 136 symmetry adapted cartesian basis functions of A' symmetry. There are 48 symmetry adapted cartesian basis functions of A" symmetry. There are 136 symmetry adapted basis functions of A' symmetry. There are 48 symmetry adapted basis functions of A" symmetry. 184 basis functions, 344 primitive gaussians, 184 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 638.3383121642 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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= 184 RedAO= T EigKep= 6.59D-04 NBF= 136 48 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 136 48 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (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') The electronic state of the initial guess is 1-A'. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -639.899036003 A.U. after 17 cycles NFock= 17 Conv=0.43D-08 -V/T= 2.0088 ********************************************************************** 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") (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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.21219 -19.21160 -19.20591 -19.20497 -14.60496 Alpha occ. eigenvalues -- -14.59641 -10.31244 -10.30331 -10.28909 -10.27115 Alpha occ. eigenvalues -- -10.26848 -10.26219 -1.25642 -1.24913 -1.08440 Alpha occ. eigenvalues -- -1.07788 -0.94907 -0.86276 -0.83245 -0.75154 Alpha occ. eigenvalues -- -0.73844 -0.63431 -0.61279 -0.58971 -0.56354 Alpha occ. eigenvalues -- -0.56161 -0.55613 -0.55166 -0.53147 -0.52217 Alpha occ. eigenvalues -- -0.50513 -0.46120 -0.44135 -0.35243 -0.34012 Alpha occ. eigenvalues -- -0.33322 -0.33200 -0.32641 -0.32537 -0.32393 Alpha occ. eigenvalues -- -0.31921 -0.30811 Alpha virt. eigenvalues -- -0.13393 -0.12621 -0.11250 -0.03413 -0.01792 Alpha virt. eigenvalues -- 0.07554 0.11355 0.12867 0.15776 0.16274 Alpha virt. eigenvalues -- 0.21392 0.24043 0.24716 0.24894 0.27315 Alpha virt. eigenvalues -- 0.30834 0.36386 0.40361 0.43352 0.45249 Alpha virt. eigenvalues -- 0.45312 0.45894 0.47302 0.48678 0.52299 Alpha virt. eigenvalues -- 0.52384 0.52704 0.55815 0.59790 0.60960 Alpha virt. eigenvalues -- 0.61322 0.62104 0.66155 0.67475 0.67853 Alpha virt. eigenvalues -- 0.69829 0.72237 0.72770 0.74671 0.75881 Alpha virt. eigenvalues -- 0.76247 0.77535 0.78788 0.80435 0.84763 Alpha virt. eigenvalues -- 0.89053 0.89899 0.91500 0.93278 0.94437 Alpha virt. eigenvalues -- 0.95658 0.97004 0.98263 0.98402 1.03772 Alpha virt. eigenvalues -- 1.04559 1.05836 1.08575 1.14909 1.17235 Alpha virt. eigenvalues -- 1.17877 1.23312 1.23568 1.24922 1.25885 Alpha virt. eigenvalues -- 1.28870 1.34715 1.35924 1.37042 1.38828 Alpha virt. eigenvalues -- 1.39487 1.42002 1.44275 1.47545 1.54824 Alpha virt. eigenvalues -- 1.56468 1.62182 1.64691 1.65805 1.67023 Alpha virt. eigenvalues -- 1.68961 1.70758 1.72195 1.75901 1.77056 Alpha virt. eigenvalues -- 1.77716 1.78338 1.82478 1.86410 1.88306 Alpha virt. eigenvalues -- 1.88753 1.91438 1.91773 1.96653 2.00479 Alpha virt. eigenvalues -- 2.02928 2.06538 2.08788 2.10186 2.11374 Alpha virt. eigenvalues -- 2.12941 2.15043 2.17443 2.21188 2.25463 Alpha virt. eigenvalues -- 2.30346 2.30813 2.35421 2.42328 2.44922 Alpha virt. eigenvalues -- 2.50328 2.50646 2.52013 2.59495 2.59988 Alpha virt. eigenvalues -- 2.65187 2.67337 2.70227 2.71715 2.80184 Alpha virt. eigenvalues -- 2.85003 2.86386 2.87281 2.87489 2.93291 Alpha virt. eigenvalues -- 2.99032 3.09034 3.10380 3.17186 3.37837 Alpha virt. eigenvalues -- 3.65343 3.74942 3.81987 3.90858 3.93400 Alpha virt. eigenvalues -- 3.99124 4.03389 4.06398 4.08467 4.30853 Alpha virt. eigenvalues -- 4.34951 4.65649 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.246928 0.433804 -0.085662 -0.074171 -0.103813 0.445374 2 C 0.433804 5.000241 0.498506 -0.021783 -0.046918 -0.022096 3 C -0.085662 0.498506 5.036400 0.460926 -0.054645 -0.032331 4 C -0.074171 -0.021783 0.460926 4.977720 0.630133 -0.015696 5 C -0.103813 -0.046918 -0.054645 0.630133 5.061768 0.520003 6 C 0.445374 -0.022096 -0.032331 -0.015696 0.520003 4.984429 7 N -0.043686 0.003162 -0.000058 0.007271 -0.050226 0.121736 8 O 0.007919 0.001493 0.000001 -0.000014 0.005478 -0.101855 9 O 0.006718 0.000066 -0.000032 0.001992 0.014870 -0.102765 10 H 0.003827 -0.032024 0.344068 -0.030484 0.004496 0.000063 11 N -0.024260 0.158812 -0.039095 0.005623 0.000943 0.003964 12 O 0.001240 -0.096241 0.006784 -0.000072 -0.000039 0.001435 13 O 0.007033 -0.100007 0.003309 0.001638 0.000000 -0.000023 14 H 0.331965 -0.023899 0.004535 0.000433 0.005981 -0.026612 7 8 9 10 11 12 1 C -0.043686 0.007919 0.006718 0.003827 -0.024260 0.001240 2 C 0.003162 0.001493 0.000066 -0.032024 0.158812 -0.096241 3 C -0.000058 0.000001 -0.000032 0.344068 -0.039095 0.006784 4 C 0.007271 -0.000014 0.001992 -0.030484 0.005623 -0.000072 5 C -0.050226 0.005478 0.014870 0.004496 0.000943 -0.000039 6 C 0.121736 -0.101855 -0.102765 0.000063 0.003964 0.001435 7 N 5.965071 0.295984 0.306704 0.000006 -0.000025 -0.000005 8 O 0.295984 8.254718 -0.095943 -0.000000 -0.000004 0.000001 9 O 0.306704 -0.095943 8.234601 -0.000000 0.000000 0.000000 10 H 0.000006 -0.000000 -0.000000 0.483590 -0.007742 0.000113 11 N -0.000025 -0.000004 0.000000 -0.007742 5.920952 0.294735 12 O -0.000005 0.000001 0.000000 0.000113 0.294735 8.249934 13 O -0.000000 -0.000000 -0.000000 0.014532 0.294925 -0.100408 14 H -0.007493 0.014187 0.000103 -0.000047 -0.007694 0.014837 13 14 1 C 0.007033 0.331965 2 C -0.100007 -0.023899 3 C 0.003309 0.004535 4 C 0.001638 0.000433 5 C 0.000000 0.005981 6 C -0.000023 -0.026612 7 N -0.000000 -0.007493 8 O -0.000000 0.014187 9 O -0.000000 0.000103 10 H 0.014532 -0.000047 11 N 0.294925 -0.007694 12 O -0.100408 0.014837 13 O 8.258547 0.000157 14 H 0.000157 0.457051 Mulliken charges: 1 1 C -0.153216 2 C 0.246881 3 C -0.142709 4 C 0.056482 5 C 0.011967 6 C 0.224374 7 N 0.401558 8 O -0.381967 9 O -0.366314 10 H 0.219601 11 N 0.398866 12 O -0.372313 13 O -0.379705 14 H 0.236495 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.083279 2 C 0.246881 3 C 0.076893 4 C 0.056482 5 C 0.011967 6 C 0.224374 7 N 0.401558 8 O -0.381967 9 O -0.366314 11 N 0.398866 12 O -0.372313 13 O -0.379705 Electronic spatial extent (au): = 2088.9717 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.1088 Y= -3.0133 Z= 0.0000 Tot= 3.2108 Quadrupole moment (field-independent basis, Debye-Ang): XX= -85.8430 YY= -65.5204 ZZ= -62.9494 XY= 2.1172 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -14.4054 YY= 5.9172 ZZ= 8.4882 XY= 2.1172 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -6.3634 YYY= -3.1131 ZZZ= -0.0000 XYY= -10.9978 XXY= -10.3174 XXZ= -0.0000 XZZ= -0.2267 YZZ= 8.1353 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2138.7182 YYYY= -610.5277 ZZZZ= -54.5660 XXXY= -49.1869 XXXZ= -0.0000 YYYX= -35.7114 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -433.3465 XXZZ= -294.7822 YYZZ= -113.2822 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= -16.0838 N-N= 6.383383121642D+02 E-N=-2.771526591025D+03 KE= 6.343139364337D+02 Symmetry A' KE= 6.102054210475D+02 Symmetry A" KE= 2.410851538624D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000121074 0.000000000 0.000111694 2 6 -0.000050543 0.000000000 -0.000087693 3 6 0.000157074 -0.000000000 0.000019410 4 6 -0.000045718 0.000000000 0.000214626 5 6 -0.000058647 0.000000000 -0.000273198 6 6 0.000137969 -0.000000000 -0.000007214 7 7 -0.000027626 0.000000000 0.000026389 8 8 -0.000106715 0.000000000 0.000008444 9 8 0.000151076 -0.000000000 0.000000954 10 1 -0.000038952 0.000000000 0.000028569 11 7 0.000037207 -0.000000000 -0.000009485 12 8 -0.000043706 0.000000000 -0.000019314 13 8 0.000003689 0.000000000 0.000045766 14 1 0.000005966 -0.000000000 -0.000058949 ------------------------------------------------------------------- Cartesian Forces: Max 0.000273198 RMS 0.000077950 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000196262 RMS 0.000047643 Search for a local minimum. Step number 1 out of a maximum of 69 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00640 0.00640 0.00736 0.00736 0.01567 Eigenvalues --- 0.01616 0.01985 0.02051 0.02123 0.02167 Eigenvalues --- 0.03074 0.16000 0.16000 0.23447 0.23510 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.34628 0.35473 0.35723 Eigenvalues --- 0.35788 0.41465 0.42876 0.44683 0.47507 Eigenvalues --- 0.49757 0.79974 0.91429 0.91616 0.92346 Eigenvalues --- 0.92804 RFO step: Lambda=-2.96392111D-07 EMin= 6.40262989D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00023446 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 9.95D-09 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65267 -0.00000 0.00000 -0.00001 -0.00001 2.65266 R2 2.64941 0.00010 0.00000 0.00021 0.00021 2.64963 R3 2.04517 0.00002 0.00000 0.00007 0.00007 2.04524 R4 2.67476 0.00010 0.00000 0.00024 0.00024 2.67500 R5 2.79583 0.00001 0.00000 0.00003 0.00003 2.79586 R6 2.59011 -0.00004 0.00000 -0.00008 -0.00008 2.59003 R7 2.04415 0.00003 0.00000 0.00008 0.00008 2.04423 R8 2.36387 0.00020 0.00000 0.00024 0.00024 2.36411 R9 2.61466 -0.00010 0.00000 -0.00020 -0.00020 2.61446 R10 2.78214 -0.00003 0.00000 -0.00010 -0.00010 2.78204 R11 2.32281 0.00009 0.00000 0.00010 0.00010 2.32291 R12 2.31667 0.00014 0.00000 0.00015 0.00015 2.31682 R13 2.31870 0.00005 0.00000 0.00005 0.00005 2.31875 R14 2.32197 0.00005 0.00000 0.00005 0.00005 2.32202 A1 2.08247 -0.00002 0.00000 -0.00013 -0.00013 2.08234 A2 2.09756 0.00007 0.00000 0.00041 0.00041 2.09797 A3 2.10316 -0.00004 0.00000 -0.00028 -0.00028 2.10288 A4 2.16287 0.00001 0.00000 0.00005 0.00005 2.16292 A5 2.07051 0.00003 0.00000 0.00012 0.00012 2.07062 A6 2.04980 -0.00004 0.00000 -0.00017 -0.00017 2.04964 A7 1.88624 -0.00000 0.00000 -0.00000 -0.00000 1.88624 A8 2.13281 -0.00004 0.00000 -0.00024 -0.00024 2.13257 A9 2.26413 0.00004 0.00000 0.00024 0.00024 2.26437 A10 2.31737 -0.00002 0.00000 -0.00005 -0.00005 2.31732 A11 2.09489 0.00000 0.00000 0.00003 0.00003 2.09491 A12 2.02253 0.00003 0.00000 0.00011 0.00011 2.02264 A13 2.11352 0.00001 0.00000 0.00005 0.00005 2.11357 A14 2.14714 -0.00004 0.00000 -0.00016 -0.00016 2.14698 A15 2.04517 -0.00004 0.00000 -0.00017 -0.00017 2.04500 A16 2.03508 -0.00005 0.00000 -0.00021 -0.00021 2.03487 A17 2.20293 0.00010 0.00000 0.00038 0.00038 2.20331 A18 2.05184 0.00002 0.00000 0.00006 0.00006 2.05190 A19 2.04255 -0.00001 0.00000 -0.00005 -0.00005 2.04250 A20 2.18880 -0.00000 0.00000 -0.00002 -0.00002 2.18878 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D2 3.14159 -0.00000 0.00000 -0.00000 0.00000 -3.14159 D3 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D5 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D9 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D10 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D11 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D12 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D16 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D20 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D21 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D22 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D23 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D24 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D25 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000196 0.000450 YES RMS Force 0.000048 0.000300 YES Maximum Displacement 0.000801 0.001800 YES RMS Displacement 0.000234 0.001200 YES Predicted change in Energy=-1.481961D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4037 -DE/DX = 0.0 ! ! R2 R(1,6) 1.402 -DE/DX = 0.0001 ! ! R3 R(1,14) 1.0823 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4154 -DE/DX = 0.0001 ! ! R5 R(2,11) 1.4795 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3706 -DE/DX = 0.0 ! ! R7 R(3,10) 1.0817 -DE/DX = 0.0 ! ! R8 R(4,5) 1.2509 -DE/DX = 0.0002 ! ! R9 R(5,6) 1.3836 -DE/DX = -0.0001 ! ! R10 R(6,7) 1.4722 -DE/DX = 0.0 ! ! R11 R(7,8) 1.2292 -DE/DX = 0.0001 ! ! R12 R(7,9) 1.2259 -DE/DX = 0.0001 ! ! R13 R(11,12) 1.227 -DE/DX = 0.0 ! ! R14 R(11,13) 1.2287 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.3165 -DE/DX = 0.0 ! ! A2 A(2,1,14) 120.1814 -DE/DX = 0.0001 ! ! A3 A(6,1,14) 120.5022 -DE/DX = 0.0 ! ! A4 A(1,2,3) 123.9236 -DE/DX = 0.0 ! ! A5 A(1,2,11) 118.6313 -DE/DX = 0.0 ! ! A6 A(3,2,11) 117.4452 -DE/DX = 0.0 ! ! A7 A(2,3,4) 108.0737 -DE/DX = 0.0 ! ! A8 A(2,3,10) 122.201 -DE/DX = 0.0 ! ! A9 A(4,3,10) 129.7253 -DE/DX = 0.0 ! ! A10 A(3,4,5) 132.7753 -DE/DX = 0.0 ! ! A11 A(4,5,6) 120.0283 -DE/DX = 0.0 ! ! A12 A(1,6,5) 115.8826 -DE/DX = 0.0 ! ! A13 A(1,6,7) 121.0955 -DE/DX = 0.0 ! ! A14 A(5,6,7) 123.0219 -DE/DX = 0.0 ! ! A15 A(6,7,8) 117.1799 -DE/DX = 0.0 ! ! A16 A(6,7,9) 116.6015 -DE/DX = -0.0001 ! ! A17 A(8,7,9) 126.2186 -DE/DX = 0.0001 ! ! A18 A(2,11,12) 117.5619 -DE/DX = 0.0 ! ! A19 A(2,11,13) 117.0293 -DE/DX = 0.0 ! ! A20 A(12,11,13) 125.4088 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,11) -180.0 -DE/DX = 0.0 ! ! D3 D(14,1,2,3) 180.0 -DE/DX = 0.0 ! ! D4 D(14,1,2,11) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0 -DE/DX = 0.0 ! ! D6 D(2,1,6,7) 180.0 -DE/DX = 0.0 ! ! D7 D(14,1,6,5) 180.0 -DE/DX = 0.0 ! ! D8 D(14,1,6,7) 0.0 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 180.0 -DE/DX = 0.0 ! ! D11 D(11,2,3,4) -180.0 -DE/DX = 0.0 ! ! D12 D(11,2,3,10) 0.0 -DE/DX = 0.0 ! ! D13 D(1,2,11,12) 0.0 -DE/DX = 0.0 ! ! D14 D(1,2,11,13) 180.0 -DE/DX = 0.0 ! ! D15 D(3,2,11,12) 180.0 -DE/DX = 0.0 ! ! D16 D(3,2,11,13) 0.0 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D18 D(10,3,4,5) 180.0 -DE/DX = 0.0 ! ! D19 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D20 D(4,5,6,1) 0.0 -DE/DX = 0.0 ! ! D21 D(4,5,6,7) 180.0 -DE/DX = 0.0 ! ! D22 D(1,6,7,8) 0.0 -DE/DX = 0.0 ! ! D23 D(1,6,7,9) 180.0 -DE/DX = 0.0 ! ! D24 D(5,6,7,8) -180.0 -DE/DX = 0.0 ! ! D25 D(5,6,7,9) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- 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 1.403733 3 6 0 1.174491 -0.000000 2.193660 4 6 0 2.254518 -0.000000 1.349768 5 6 0 2.358596 -0.000000 0.103197 6 6 0 1.222452 -0.000000 -0.686470 7 7 0 1.268158 -0.000000 -2.158007 8 8 0 0.192666 -0.000000 -2.753153 9 8 0 2.380826 -0.000000 -2.672662 10 1 0 1.141974 -0.000000 3.274887 11 7 0 -1.298581 0.000000 2.112662 12 8 0 -2.318121 0.000000 1.429963 13 8 0 -1.264231 0.000000 3.340917 14 1 0 -0.935546 0.000000 -0.544094 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403733 0.000000 3 C 2.488287 1.415420 0.000000 4 C 2.627684 2.255164 1.370625 0.000000 5 C 2.360853 2.693393 2.402527 1.250908 0.000000 6 C 1.402009 2.421433 2.880529 2.282855 1.383618 7 N 2.503042 3.780769 4.352674 3.643815 2.510398 8 O 2.759886 4.161349 5.043306 4.591862 3.584688 9 O 3.579310 4.720734 5.013615 4.024412 2.775949 10 H 3.468284 2.192105 1.081717 2.223475 3.397026 11 N 2.479850 1.479491 2.474398 3.634078 4.172876 12 O 2.723688 2.318269 3.575132 4.573342 4.861274 13 O 3.572115 2.313214 2.695100 4.043052 4.858776 14 H 1.082259 2.160851 3.456523 3.709882 3.357136 6 7 8 9 10 6 C 0.000000 7 N 1.472246 0.000000 8 O 2.309034 1.229179 0.000000 9 O 2.299302 1.225929 2.189640 0.000000 10 H 3.962175 5.434359 6.102332 6.075204 0.000000 11 N 3.767061 4.982646 5.089202 6.036338 2.703161 12 O 4.124918 5.072960 4.878782 6.237919 3.921224 13 O 4.733227 6.054019 6.265799 7.032039 2.407111 14 H 2.162690 2.731488 2.480485 3.940702 4.347495 11 12 13 14 11 N 0.000000 12 O 1.227004 0.000000 13 O 1.228734 2.182298 0.000000 14 H 2.681445 2.410065 3.898889 0.000000 Stoichiometry C6H2N2O4 Framework group CS[SG(C6H2N2O4)] Deg. of freedom 25 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000000 0.490904 -0.000000 2 6 0 -1.156831 -0.304212 -0.000000 3 6 0 -1.142551 -1.719560 0.000000 4 6 0 0.164668 -2.131616 0.000000 5 6 0 1.250932 -1.511294 0.000000 6 6 0 1.258160 -0.127695 0.000000 7 7 0 2.496757 0.668160 0.000000 8 8 0 2.378034 1.891592 0.000000 9 8 0 3.551138 0.042714 0.000000 10 1 0 -2.052021 -2.305201 0.000000 11 7 0 -2.476621 0.364404 -0.000000 12 8 0 -2.491499 1.591318 -0.000000 13 8 0 -3.469381 -0.359624 -0.000000 14 1 0 -0.081528 1.570088 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1600312 0.6055147 0.4729376 B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,1,B5,2,A4,3,D3,0 N,6,B6,1,A5,2,D4,0 O,7,B7,6,A6,1,D5,0 O,7,B8,6,A7,1,D6,0 H,3,B9,4,A8,5,D7,0 N,2,B10,1,A9,6,D8,0 O,11,B11,2,A10,1,D9,0 O,11,B12,2,A11,1,D10,0 H,1,B13,2,A12,3,D11,0 Variables: B1=1.40373296 B2=1.41541971 B3=1.37062501 B4=1.25090754 B5=1.40200935 B6=1.47224627 B7=1.22917909 B8=1.22592868 B9=1.08171668 B10=1.47949129 B11=1.22700382 B12=1.22873447 B13=1.08225937 A1=123.9235713 A2=108.073727 A3=132.7753247 A4=119.3164645 A5=121.0954957 A6=117.1798631 A7=116.6015351 A8=129.7253024 A9=118.6312762 A10=117.5618587 A11=117.0293044 A12=120.1813669 D1=0. D2=0. D3=0. D4=180. D5=0. D6=180. D7=180. D8=180. D9=0. D10=180. D11=180. Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-5\FOpt\RB3LYP\6-31G(d)\C6H2N2O4\BESSELMAN\18-Feb-20 21\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C6H2O4N2 dinitrobe nzyne Cs\\0,1\C,0.,0.0000000016,0.\C,0.,0.0000000049,1.403732956\C,1.1 744908698,-0.0000000061,2.1936596222\C,2.2545183279,-0.00000002,1.3497 676765\C,2.35859595,-0.000000024,0.1031973758\C,1.2224520613,-0.000000 0134,-0.6864700854\N,1.2681578922,-0.0000000174,-2.1580067145\O,0.1926 663857,-0.000000007,-2.7531531249\O,2.3808262879,-0.0000000308,-2.6726 621132\H,1.1419738989,-0.0000000032,3.2748874492\N,-1.298581375,0.0000 000208,2.112662357\O,-2.3181206971,0.0000000304,1.4299633493\O,-1.2642 308254,0.0000000233,3.3409165805\H,-0.935546492,0.0000000106,-0.544093 8287\\Version=ES64L-G16RevC.01\State=1-A'\HF=-639.899036\RMSD=4.305e-0 9\RMSF=7.795e-05\Dipole=0.7299011,0.,1.0309952\Quadrupole=-1.9179914,6 .3107902,-4.3927987,0.0000001,7.6170825,-0.0000001\PG=CS [SG(C6H2N2O4) ]\\@ The archive entry for this job was punched. The chemist is a guest at the physicist's table and frequently dines well. -- Richard Bersohn Job cpu time: 0 days 0 hours 2 minutes 54.4 seconds. Elapsed time: 0 days 0 hours 0 minutes 15.2 seconds. File lengths (MBytes): RWF= 22 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 16 at Thu Feb 18 23:10:45 2021. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/575103/Gau-22829.chk" -------------------------- C6H2O4N2 dinitrobenzyne Cs -------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.,0.0000000016,0. C,0,0.,0.0000000049,1.403732956 C,0,1.1744908698,-0.0000000061,2.1936596222 C,0,2.2545183279,-0.00000002,1.3497676765 C,0,2.35859595,-0.000000024,0.1031973758 C,0,1.2224520613,-0.0000000134,-0.6864700854 N,0,1.2681578922,-0.0000000174,-2.1580067145 O,0,0.1926663857,-0.000000007,-2.7531531249 O,0,2.3808262879,-0.0000000308,-2.6726621132 H,0,1.1419738989,-0.0000000032,3.2748874492 N,0,-1.298581375,0.0000000208,2.112662357 O,0,-2.3181206971,0.0000000304,1.4299633493 O,0,-1.2642308254,0.0000000233,3.3409165805 H,0,-0.935546492,0.0000000106,-0.5440938287 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4037 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.402 calculate D2E/DX2 analytically ! ! R3 R(1,14) 1.0823 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4154 calculate D2E/DX2 analytically ! ! R5 R(2,11) 1.4795 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3706 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.0817 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.2509 calculate D2E/DX2 analytically ! ! R9 R(5,6) 1.3836 calculate D2E/DX2 analytically ! ! R10 R(6,7) 1.4722 calculate D2E/DX2 analytically ! ! R11 R(7,8) 1.2292 calculate D2E/DX2 analytically ! ! R12 R(7,9) 1.2259 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.227 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.2287 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 119.3165 calculate D2E/DX2 analytically ! ! A2 A(2,1,14) 120.1814 calculate D2E/DX2 analytically ! ! A3 A(6,1,14) 120.5022 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 123.9236 calculate D2E/DX2 analytically ! ! A5 A(1,2,11) 118.6313 calculate D2E/DX2 analytically ! ! A6 A(3,2,11) 117.4452 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 108.0737 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 122.201 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 129.7253 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 132.7753 calculate D2E/DX2 analytically ! ! A11 A(4,5,6) 120.0283 calculate D2E/DX2 analytically ! ! A12 A(1,6,5) 115.8826 calculate D2E/DX2 analytically ! ! A13 A(1,6,7) 121.0955 calculate D2E/DX2 analytically ! ! A14 A(5,6,7) 123.0219 calculate D2E/DX2 analytically ! ! A15 A(6,7,8) 117.1799 calculate D2E/DX2 analytically ! ! A16 A(6,7,9) 116.6015 calculate D2E/DX2 analytically ! ! A17 A(8,7,9) 126.2186 calculate D2E/DX2 analytically ! ! A18 A(2,11,12) 117.5619 calculate D2E/DX2 analytically ! ! A19 A(2,11,13) 117.0293 calculate D2E/DX2 analytically ! ! A20 A(12,11,13) 125.4088 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,11) -180.0 calculate D2E/DX2 analytically ! ! D3 D(14,1,2,3) 180.0 calculate D2E/DX2 analytically ! ! D4 D(14,1,2,11) 0.0 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.0 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,7) 180.0 calculate D2E/DX2 analytically ! ! D7 D(14,1,6,5) 180.0 calculate D2E/DX2 analytically ! ! D8 D(14,1,6,7) 0.0 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.0 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) 180.0 calculate D2E/DX2 analytically ! ! D11 D(11,2,3,4) -180.0 calculate D2E/DX2 analytically ! ! D12 D(11,2,3,10) 0.0 calculate D2E/DX2 analytically ! ! D13 D(1,2,11,12) 0.0 calculate D2E/DX2 analytically ! ! D14 D(1,2,11,13) -180.0 calculate D2E/DX2 analytically ! ! D15 D(3,2,11,12) 180.0 calculate D2E/DX2 analytically ! ! D16 D(3,2,11,13) 0.0 calculate D2E/DX2 analytically ! ! D17 D(2,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D18 D(10,3,4,5) 180.0 calculate D2E/DX2 analytically ! ! D19 D(3,4,5,6) 0.0 calculate D2E/DX2 analytically ! ! D20 D(4,5,6,1) 0.0 calculate D2E/DX2 analytically ! ! D21 D(4,5,6,7) 180.0 calculate D2E/DX2 analytically ! ! D22 D(1,6,7,8) 0.0 calculate D2E/DX2 analytically ! ! D23 D(1,6,7,9) 180.0 calculate D2E/DX2 analytically ! ! D24 D(5,6,7,8) 180.0 calculate D2E/DX2 analytically ! ! D25 D(5,6,7,9) 0.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000000 0.000000 -0.000000 2 6 0 -0.000000 0.000000 1.403733 3 6 0 1.174491 -0.000000 2.193660 4 6 0 2.254518 -0.000000 1.349768 5 6 0 2.358596 -0.000000 0.103197 6 6 0 1.222452 -0.000000 -0.686470 7 7 0 1.268158 -0.000000 -2.158007 8 8 0 0.192666 -0.000000 -2.753153 9 8 0 2.380826 -0.000000 -2.672662 10 1 0 1.141974 -0.000000 3.274887 11 7 0 -1.298581 0.000000 2.112662 12 8 0 -2.318121 0.000000 1.429963 13 8 0 -1.264231 0.000000 3.340917 14 1 0 -0.935546 0.000000 -0.544094 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403733 0.000000 3 C 2.488287 1.415420 0.000000 4 C 2.627684 2.255164 1.370625 0.000000 5 C 2.360853 2.693393 2.402527 1.250908 0.000000 6 C 1.402009 2.421433 2.880529 2.282855 1.383618 7 N 2.503042 3.780769 4.352674 3.643815 2.510398 8 O 2.759886 4.161349 5.043306 4.591862 3.584688 9 O 3.579310 4.720734 5.013615 4.024412 2.775949 10 H 3.468284 2.192105 1.081717 2.223475 3.397026 11 N 2.479850 1.479491 2.474398 3.634078 4.172876 12 O 2.723688 2.318269 3.575132 4.573342 4.861274 13 O 3.572115 2.313214 2.695100 4.043052 4.858776 14 H 1.082259 2.160851 3.456523 3.709882 3.357136 6 7 8 9 10 6 C 0.000000 7 N 1.472246 0.000000 8 O 2.309034 1.229179 0.000000 9 O 2.299302 1.225929 2.189640 0.000000 10 H 3.962175 5.434359 6.102332 6.075204 0.000000 11 N 3.767061 4.982646 5.089202 6.036338 2.703161 12 O 4.124918 5.072960 4.878782 6.237919 3.921224 13 O 4.733227 6.054019 6.265799 7.032039 2.407111 14 H 2.162690 2.731488 2.480485 3.940702 4.347495 11 12 13 14 11 N 0.000000 12 O 1.227004 0.000000 13 O 1.228734 2.182298 0.000000 14 H 2.681445 2.410065 3.898889 0.000000 Stoichiometry C6H2N2O4 Framework group CS[SG(C6H2N2O4)] Deg. of freedom 25 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.490904 -0.000000 2 6 0 -1.156831 -0.304212 -0.000000 3 6 0 -1.142551 -1.719560 -0.000000 4 6 0 0.164668 -2.131616 0.000000 5 6 0 1.250932 -1.511294 0.000000 6 6 0 1.258160 -0.127695 0.000000 7 7 0 2.496757 0.668160 0.000000 8 8 0 2.378034 1.891592 0.000000 9 8 0 3.551138 0.042714 0.000000 10 1 0 -2.052021 -2.305201 -0.000000 11 7 0 -2.476621 0.364404 -0.000000 12 8 0 -2.491499 1.591318 -0.000000 13 8 0 -3.469381 -0.359624 -0.000000 14 1 0 -0.081528 1.570088 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1600312 0.6055147 0.4729376 Standard basis: 6-31G(d) (6D, 7F) There are 136 symmetry adapted cartesian basis functions of A' symmetry. There are 48 symmetry adapted cartesian basis functions of A" symmetry. There are 136 symmetry adapted basis functions of A' symmetry. There are 48 symmetry adapted basis functions of A" symmetry. 184 basis functions, 344 primitive gaussians, 184 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 638.3383121642 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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= 184 RedAO= T EigKep= 6.59D-04 NBF= 136 48 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 136 48 Initial guess from the checkpoint file: "/scratch/webmo-13362/575103/Gau-22829.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (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') 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) = -639.899036003 A.U. after 1 cycles NFock= 1 Conv=0.68D-08 -V/T= 2.0088 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 184 NBasis= 184 NAE= 42 NBE= 42 NFC= 0 NFV= 0 NROrb= 184 NOA= 42 NOB= 42 NVA= 142 NVB= 142 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 centers at a time, making 1 passes. 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=11111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=221250174. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 42 vectors produced by pass 0 Test12= 1.33D-14 2.22D-09 XBig12= 2.21D+02 8.00D+00. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 1.33D-14 2.22D-09 XBig12= 1.43D+02 3.07D+00. 42 vectors produced by pass 2 Test12= 1.33D-14 2.22D-09 XBig12= 2.13D+00 2.45D-01. 42 vectors produced by pass 3 Test12= 1.33D-14 2.22D-09 XBig12= 2.02D-02 1.88D-02. 42 vectors produced by pass 4 Test12= 1.33D-14 2.22D-09 XBig12= 1.07D-04 1.75D-03. 42 vectors produced by pass 5 Test12= 1.33D-14 2.22D-09 XBig12= 1.86D-07 6.18D-05. 27 vectors produced by pass 6 Test12= 1.33D-14 2.22D-09 XBig12= 1.96D-10 1.79D-06. 3 vectors produced by pass 7 Test12= 1.33D-14 2.22D-09 XBig12= 1.81D-13 4.84D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 282 with 45 vectors. Isotropic polarizability for W= 0.000000 84.60 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") (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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.21219 -19.21160 -19.20591 -19.20497 -14.60496 Alpha occ. eigenvalues -- -14.59641 -10.31244 -10.30331 -10.28909 -10.27115 Alpha occ. eigenvalues -- -10.26848 -10.26219 -1.25642 -1.24913 -1.08440 Alpha occ. eigenvalues -- -1.07788 -0.94907 -0.86276 -0.83245 -0.75154 Alpha occ. eigenvalues -- -0.73844 -0.63431 -0.61279 -0.58971 -0.56354 Alpha occ. eigenvalues -- -0.56161 -0.55613 -0.55166 -0.53147 -0.52217 Alpha occ. eigenvalues -- -0.50513 -0.46120 -0.44135 -0.35243 -0.34012 Alpha occ. eigenvalues -- -0.33322 -0.33200 -0.32641 -0.32537 -0.32393 Alpha occ. eigenvalues -- -0.31921 -0.30811 Alpha virt. eigenvalues -- -0.13393 -0.12621 -0.11250 -0.03413 -0.01792 Alpha virt. eigenvalues -- 0.07554 0.11355 0.12867 0.15776 0.16274 Alpha virt. eigenvalues -- 0.21392 0.24043 0.24716 0.24894 0.27315 Alpha virt. eigenvalues -- 0.30834 0.36386 0.40361 0.43352 0.45249 Alpha virt. eigenvalues -- 0.45312 0.45894 0.47302 0.48678 0.52299 Alpha virt. eigenvalues -- 0.52384 0.52704 0.55815 0.59790 0.60960 Alpha virt. eigenvalues -- 0.61322 0.62104 0.66155 0.67475 0.67853 Alpha virt. eigenvalues -- 0.69829 0.72237 0.72770 0.74671 0.75881 Alpha virt. eigenvalues -- 0.76247 0.77535 0.78788 0.80435 0.84763 Alpha virt. eigenvalues -- 0.89053 0.89899 0.91500 0.93278 0.94437 Alpha virt. eigenvalues -- 0.95658 0.97004 0.98263 0.98402 1.03772 Alpha virt. eigenvalues -- 1.04559 1.05836 1.08575 1.14909 1.17235 Alpha virt. eigenvalues -- 1.17877 1.23312 1.23568 1.24922 1.25885 Alpha virt. eigenvalues -- 1.28870 1.34715 1.35924 1.37042 1.38828 Alpha virt. eigenvalues -- 1.39487 1.42002 1.44275 1.47545 1.54824 Alpha virt. eigenvalues -- 1.56468 1.62182 1.64691 1.65805 1.67023 Alpha virt. eigenvalues -- 1.68961 1.70758 1.72195 1.75901 1.77056 Alpha virt. eigenvalues -- 1.77716 1.78338 1.82478 1.86410 1.88306 Alpha virt. eigenvalues -- 1.88753 1.91438 1.91773 1.96653 2.00479 Alpha virt. eigenvalues -- 2.02928 2.06538 2.08788 2.10186 2.11374 Alpha virt. eigenvalues -- 2.12941 2.15043 2.17443 2.21188 2.25463 Alpha virt. eigenvalues -- 2.30346 2.30813 2.35421 2.42328 2.44922 Alpha virt. eigenvalues -- 2.50328 2.50646 2.52013 2.59495 2.59988 Alpha virt. eigenvalues -- 2.65187 2.67337 2.70227 2.71715 2.80184 Alpha virt. eigenvalues -- 2.85003 2.86386 2.87281 2.87489 2.93291 Alpha virt. eigenvalues -- 2.99032 3.09034 3.10380 3.17186 3.37837 Alpha virt. eigenvalues -- 3.65343 3.74942 3.81987 3.90858 3.93400 Alpha virt. eigenvalues -- 3.99124 4.03389 4.06398 4.08467 4.30853 Alpha virt. eigenvalues -- 4.34951 4.65649 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.246927 0.433804 -0.085662 -0.074171 -0.103813 0.445374 2 C 0.433804 5.000241 0.498506 -0.021783 -0.046918 -0.022096 3 C -0.085662 0.498506 5.036400 0.460926 -0.054645 -0.032331 4 C -0.074171 -0.021783 0.460926 4.977720 0.630133 -0.015696 5 C -0.103813 -0.046918 -0.054645 0.630133 5.061768 0.520003 6 C 0.445374 -0.022096 -0.032331 -0.015696 0.520003 4.984429 7 N -0.043686 0.003162 -0.000058 0.007271 -0.050226 0.121736 8 O 0.007919 0.001493 0.000001 -0.000014 0.005478 -0.101855 9 O 0.006718 0.000066 -0.000032 0.001992 0.014870 -0.102765 10 H 0.003827 -0.032024 0.344068 -0.030484 0.004496 0.000063 11 N -0.024260 0.158812 -0.039095 0.005623 0.000943 0.003964 12 O 0.001240 -0.096241 0.006784 -0.000072 -0.000039 0.001435 13 O 0.007033 -0.100007 0.003309 0.001638 0.000000 -0.000023 14 H 0.331965 -0.023899 0.004535 0.000433 0.005981 -0.026612 7 8 9 10 11 12 1 C -0.043686 0.007919 0.006718 0.003827 -0.024260 0.001240 2 C 0.003162 0.001493 0.000066 -0.032024 0.158812 -0.096241 3 C -0.000058 0.000001 -0.000032 0.344068 -0.039095 0.006784 4 C 0.007271 -0.000014 0.001992 -0.030484 0.005623 -0.000072 5 C -0.050226 0.005478 0.014870 0.004496 0.000943 -0.000039 6 C 0.121736 -0.101855 -0.102765 0.000063 0.003964 0.001435 7 N 5.965070 0.295984 0.306703 0.000006 -0.000025 -0.000005 8 O 0.295984 8.254718 -0.095943 -0.000000 -0.000004 0.000001 9 O 0.306703 -0.095943 8.234602 -0.000000 0.000000 0.000000 10 H 0.000006 -0.000000 -0.000000 0.483590 -0.007742 0.000113 11 N -0.000025 -0.000004 0.000000 -0.007742 5.920952 0.294735 12 O -0.000005 0.000001 0.000000 0.000113 0.294735 8.249933 13 O -0.000000 -0.000000 -0.000000 0.014532 0.294924 -0.100408 14 H -0.007493 0.014187 0.000103 -0.000047 -0.007694 0.014837 13 14 1 C 0.007033 0.331965 2 C -0.100007 -0.023899 3 C 0.003309 0.004535 4 C 0.001638 0.000433 5 C 0.000000 0.005981 6 C -0.000023 -0.026612 7 N -0.000000 -0.007493 8 O -0.000000 0.014187 9 O -0.000000 0.000103 10 H 0.014532 -0.000047 11 N 0.294924 -0.007694 12 O -0.100408 0.014837 13 O 8.258549 0.000157 14 H 0.000157 0.457051 Mulliken charges: 1 1 C -0.153216 2 C 0.246881 3 C -0.142709 4 C 0.056482 5 C 0.011967 6 C 0.224374 7 N 0.401559 8 O -0.381967 9 O -0.366315 10 H 0.219601 11 N 0.398866 12 O -0.372312 13 O -0.379707 14 H 0.236495 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.083279 2 C 0.246881 3 C 0.076893 4 C 0.056482 5 C 0.011967 6 C 0.224374 7 N 0.401559 8 O -0.381967 9 O -0.366315 11 N 0.398866 12 O -0.372312 13 O -0.379707 APT charges: 1 1 C -0.044697 2 C -0.120486 3 C 0.157069 4 C -0.122209 5 C -0.170045 6 C 0.182196 7 N 1.075271 8 O -0.596600 9 O -0.605285 10 H 0.135395 11 N 1.153158 12 O -0.597446 13 O -0.607275 14 H 0.160955 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.116257 2 C -0.120486 3 C 0.292464 4 C -0.122209 5 C -0.170045 6 C 0.182196 7 N 1.075271 8 O -0.596600 9 O -0.605285 11 N 1.153158 12 O -0.597446 13 O -0.607275 Electronic spatial extent (au): = 2088.9717 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.1088 Y= -3.0132 Z= -0.0000 Tot= 3.2107 Quadrupole moment (field-independent basis, Debye-Ang): XX= -85.8431 YY= -65.5204 ZZ= -62.9494 XY= 2.1172 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -14.4055 YY= 5.9172 ZZ= 8.4882 XY= 2.1172 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -6.3634 YYY= -3.1131 ZZZ= 0.0000 XYY= -10.9978 XXY= -10.3173 XXZ= -0.0000 XZZ= -0.2267 YZZ= 8.1353 YYZ= -0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2138.7196 YYYY= -610.5277 ZZZZ= -54.5660 XXXY= -49.1871 XXXZ= -0.0000 YYYX= -35.7114 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -433.3464 XXZZ= -294.7822 YYZZ= -113.2822 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= -16.0838 N-N= 6.383383121642D+02 E-N=-2.771526587806D+03 KE= 6.343139363679D+02 Symmetry A' KE= 6.102054209318D+02 Symmetry A" KE= 2.410851543607D+01 Exact polarizability: 125.087 6.113 97.917 0.000 -0.000 30.800 Approx polarizability: 237.501 15.654 219.826 0.000 0.000 47.955 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -4.5299 -4.0793 -2.4798 -0.0013 -0.0013 -0.0010 Low frequencies --- 50.5494 60.5943 150.0482 Diagonal vibrational polarizability: 20.0876022 13.1509578 19.2135401 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 -- 50.5492 60.5918 150.0482 Red. masses -- 15.7878 14.8062 13.9083 Frc consts -- 0.0238 0.0320 0.1845 IR Inten -- 0.1656 1.1279 4.1908 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.01 -0.00 0.00 -0.07 -0.04 0.22 0.00 2 6 0.00 0.00 0.04 -0.00 -0.00 -0.08 -0.03 0.15 0.00 3 6 -0.00 0.00 0.07 0.00 -0.00 -0.19 0.03 0.15 0.00 4 6 -0.00 -0.00 0.12 0.00 0.00 -0.27 0.03 0.16 0.00 5 6 -0.00 0.00 0.11 0.00 -0.00 -0.19 -0.02 0.23 -0.00 6 6 0.00 -0.00 0.02 -0.00 0.00 -0.10 -0.02 0.22 -0.00 7 7 -0.00 -0.00 -0.08 0.00 0.00 0.05 0.15 -0.04 -0.00 8 8 -0.00 -0.00 -0.40 0.00 0.00 -0.45 0.50 -0.01 0.00 9 8 0.00 0.00 0.16 -0.00 -0.00 0.68 -0.02 -0.35 -0.00 10 1 -0.00 0.00 0.05 0.00 -0.00 -0.18 0.04 0.13 0.00 11 7 0.00 0.00 0.01 -0.00 -0.00 0.09 -0.16 -0.08 -0.00 12 8 -0.00 -0.00 0.63 -0.00 -0.00 -0.02 -0.43 -0.09 0.00 13 8 0.00 -0.00 -0.61 -0.00 0.00 0.35 -0.01 -0.30 -0.00 14 1 0.00 -0.00 -0.03 -0.00 0.00 0.00 -0.08 0.22 0.00 4 5 6 A" A" A' Frequencies -- 153.8596 204.1258 281.9120 Red. masses -- 6.0611 7.1689 10.0911 Frc consts -- 0.0845 0.1760 0.4725 IR Inten -- 4.4473 2.3747 0.5958 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.44 -0.00 0.00 -0.13 -0.20 -0.00 -0.00 2 6 -0.00 -0.00 0.20 -0.00 -0.00 -0.31 -0.06 -0.22 0.00 3 6 0.00 -0.00 -0.16 0.00 -0.00 -0.38 0.10 -0.21 0.00 4 6 0.00 -0.00 -0.13 0.00 0.00 0.11 0.17 -0.08 0.00 5 6 0.00 0.00 0.03 0.00 0.00 0.40 -0.02 0.23 -0.00 6 6 -0.00 0.00 0.28 -0.00 0.00 0.20 -0.13 0.22 -0.00 7 7 0.00 0.00 0.00 -0.00 0.00 0.03 -0.10 0.11 -0.00 8 8 0.00 0.00 -0.20 0.00 0.00 -0.05 0.22 0.14 0.00 9 8 -0.00 -0.00 -0.10 -0.00 -0.00 -0.10 -0.27 -0.19 -0.00 10 1 0.00 -0.00 -0.46 0.00 -0.00 -0.65 0.17 -0.33 0.00 11 7 -0.00 -0.00 0.00 -0.00 -0.00 -0.04 0.04 -0.08 -0.00 12 8 0.00 0.00 -0.15 -0.00 -0.00 0.14 0.36 -0.07 0.00 13 8 -0.00 0.00 -0.06 -0.00 0.00 0.17 -0.14 0.17 -0.00 14 1 -0.00 0.00 0.59 -0.00 0.00 -0.21 -0.41 -0.02 -0.00 7 8 9 A' A' A" Frequencies -- 346.7914 382.2192 451.4037 Red. masses -- 13.3498 10.4695 7.4790 Frc consts -- 0.9459 0.9012 0.8979 IR Inten -- 1.2807 13.2879 1.0328 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.19 -0.00 0.01 -0.04 0.00 0.00 0.00 0.21 2 6 0.15 0.16 0.00 -0.04 0.02 0.00 0.00 0.00 -0.08 3 6 0.10 0.17 0.00 0.26 0.01 0.00 -0.00 0.00 -0.23 4 6 0.04 0.06 -0.00 0.32 0.27 0.00 -0.00 0.00 0.57 5 6 0.02 0.07 0.00 0.55 -0.11 -0.00 -0.00 -0.00 -0.33 6 6 -0.12 0.04 0.00 0.00 -0.09 -0.00 -0.00 -0.00 -0.15 7 7 -0.30 -0.09 0.00 -0.09 -0.10 -0.00 0.00 0.00 -0.12 8 8 -0.28 -0.08 -0.00 -0.14 -0.11 0.00 -0.00 0.00 0.05 9 8 -0.40 -0.25 0.00 -0.10 -0.13 -0.00 0.00 -0.00 0.06 10 1 0.06 0.25 0.00 0.40 -0.21 -0.00 -0.00 0.00 -0.53 11 7 0.27 0.03 0.00 -0.17 0.07 -0.00 0.00 -0.00 -0.03 12 8 0.08 0.03 -0.00 -0.15 0.07 0.00 0.00 -0.00 0.01 13 8 0.45 -0.21 0.00 -0.24 0.16 -0.00 0.00 -0.00 0.02 14 1 0.10 0.19 0.00 0.09 -0.04 0.00 0.00 0.00 0.37 10 11 12 A" A' A' Frequencies -- 481.5108 486.7882 525.2616 Red. masses -- 7.1650 12.2279 11.4877 Frc consts -- 0.9788 1.7072 1.8674 IR Inten -- 2.0564 43.4780 23.0317 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.01 -0.04 0.04 0.00 -0.01 -0.32 0.00 2 6 -0.00 0.00 -0.32 -0.10 0.05 -0.00 -0.08 -0.12 -0.00 3 6 0.00 -0.00 0.18 -0.29 0.15 0.00 -0.18 -0.16 0.00 4 6 0.00 -0.00 0.05 -0.25 0.65 -0.00 -0.11 0.14 -0.00 5 6 -0.00 0.00 -0.36 0.19 -0.08 0.00 0.19 -0.30 0.00 6 6 0.00 0.00 0.42 -0.06 -0.04 0.00 -0.02 -0.21 0.00 7 7 0.00 -0.00 0.22 0.03 -0.02 -0.00 -0.09 0.21 -0.00 8 8 -0.00 -0.00 -0.10 0.03 -0.02 -0.00 0.30 0.28 -0.00 9 8 0.00 -0.00 -0.09 0.05 0.02 -0.00 -0.23 0.03 0.00 10 1 0.00 -0.00 0.68 -0.25 0.10 0.00 -0.10 -0.28 0.00 11 7 0.00 0.00 -0.14 0.02 -0.22 -0.00 0.08 0.16 -0.00 12 8 -0.00 0.00 0.06 0.37 -0.24 0.00 -0.15 0.17 0.00 13 8 -0.00 0.00 0.05 -0.07 -0.13 -0.00 0.25 -0.04 -0.00 14 1 -0.00 0.00 -0.06 -0.02 0.03 0.00 0.01 -0.31 0.00 13 14 15 A' A" A' Frequencies -- 581.0705 585.6026 724.0891 Red. masses -- 6.2657 4.0503 11.8019 Frc consts -- 1.2465 0.8184 3.6458 IR Inten -- 7.3034 0.0362 50.4024 Atom AN X Y Z X Y Z X Y Z 1 6 0.22 0.05 -0.00 -0.00 -0.00 -0.25 0.35 -0.18 -0.00 2 6 0.11 0.16 0.00 -0.00 -0.00 0.27 0.22 -0.15 0.00 3 6 0.08 0.24 -0.00 -0.00 -0.00 -0.14 -0.19 -0.15 0.00 4 6 -0.02 -0.21 0.00 0.00 0.00 0.09 -0.10 0.21 -0.00 5 6 -0.02 -0.21 -0.00 0.00 0.00 -0.15 -0.11 0.20 -0.00 6 6 0.06 -0.14 0.00 -0.00 0.00 0.19 0.43 0.14 0.00 7 7 -0.08 0.11 0.00 0.00 -0.00 0.07 0.12 0.13 -0.00 8 8 0.10 0.15 -0.00 -0.00 -0.00 -0.02 -0.26 0.15 0.00 9 8 -0.18 -0.00 -0.00 0.00 0.00 -0.02 -0.10 -0.30 0.00 10 1 -0.09 0.50 -0.00 0.00 -0.00 -0.33 -0.22 -0.11 -0.00 11 7 -0.07 -0.11 0.00 0.00 0.00 0.18 0.07 -0.06 -0.00 12 8 0.06 -0.13 -0.00 -0.00 0.00 -0.06 -0.16 -0.10 0.00 13 8 -0.19 0.02 -0.00 0.00 -0.00 -0.06 -0.08 0.16 0.00 14 1 0.56 0.08 -0.00 -0.00 -0.00 -0.79 0.15 -0.19 -0.00 16 17 18 A" A" A' Frequencies -- 743.9855 768.7271 818.2085 Red. masses -- 6.1825 9.5339 12.6714 Frc consts -- 2.0162 3.3194 4.9981 IR Inten -- 31.7165 0.5353 26.2177 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.01 -0.00 0.00 -0.03 -0.00 0.25 -0.00 2 6 0.00 -0.00 -0.19 -0.00 0.00 0.30 0.29 -0.11 0.00 3 6 -0.00 -0.00 -0.06 0.00 0.00 -0.00 -0.06 -0.13 0.00 4 6 -0.00 0.00 0.05 0.00 -0.00 0.05 -0.06 0.09 0.00 5 6 -0.00 0.00 0.04 0.00 -0.00 -0.01 0.03 -0.06 -0.00 6 6 0.00 0.00 -0.21 -0.00 -0.00 -0.30 -0.18 -0.03 0.00 7 7 -0.00 -0.00 0.33 0.00 0.00 0.51 -0.17 -0.12 -0.00 8 8 -0.00 -0.00 -0.10 -0.00 0.00 -0.14 0.17 -0.14 0.00 9 8 -0.00 -0.00 -0.10 0.00 -0.00 -0.14 -0.04 0.22 0.00 10 1 -0.00 -0.00 0.40 0.00 0.00 -0.57 -0.19 0.07 -0.00 11 7 0.00 -0.00 0.40 -0.00 0.00 -0.40 0.33 -0.17 -0.00 12 8 -0.00 -0.00 -0.12 0.00 0.00 0.11 -0.31 -0.28 0.00 13 8 -0.00 0.00 -0.12 0.00 -0.00 0.12 0.04 0.42 0.00 14 1 0.00 -0.00 0.66 -0.00 0.00 -0.05 -0.19 0.24 -0.00 19 20 21 A' A" A' Frequencies -- 903.3344 906.4495 944.1184 Red. masses -- 9.9758 1.4115 6.9833 Frc consts -- 4.7962 0.6833 3.6675 IR Inten -- 21.3688 7.1886 17.1547 Atom AN X Y Z X Y Z X Y Z 1 6 0.26 -0.19 -0.00 -0.00 0.00 0.03 0.12 0.45 0.00 2 6 0.08 -0.03 0.00 0.00 -0.00 0.07 0.20 -0.06 -0.00 3 6 -0.01 -0.06 -0.00 -0.00 -0.00 -0.16 -0.15 -0.36 0.00 4 6 0.02 0.13 0.00 -0.00 0.00 0.02 -0.04 -0.02 -0.00 5 6 -0.13 0.27 -0.00 0.00 -0.00 0.02 0.07 -0.13 0.00 6 6 0.21 0.05 0.00 -0.00 -0.00 -0.01 -0.03 -0.02 -0.00 7 7 -0.31 -0.18 -0.00 -0.00 0.00 -0.01 0.01 0.01 0.00 8 8 0.21 -0.27 0.00 0.00 0.00 0.00 -0.02 0.04 -0.00 9 8 -0.17 0.30 0.00 -0.00 -0.00 0.00 -0.01 -0.02 -0.00 10 1 0.08 -0.20 -0.00 -0.00 0.00 0.97 -0.10 -0.45 0.00 11 7 -0.14 0.06 -0.00 0.00 -0.00 -0.05 -0.14 0.07 0.00 12 8 0.07 0.10 -0.00 -0.00 -0.00 0.01 0.07 0.15 0.00 13 8 -0.07 -0.13 0.00 -0.00 0.00 0.01 -0.08 -0.14 -0.00 14 1 0.48 -0.17 0.00 -0.00 0.00 -0.11 0.21 0.47 -0.00 22 23 24 A" A' A' Frequencies -- 955.3700 1075.2284 1177.3186 Red. masses -- 1.4519 1.6245 5.8816 Frc consts -- 0.7808 1.1065 4.8032 IR Inten -- 14.6892 81.7309 7.6363 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.17 0.03 0.03 -0.00 -0.03 -0.08 -0.00 2 6 0.00 -0.00 0.07 -0.15 0.10 -0.00 0.31 -0.06 -0.00 3 6 -0.00 -0.00 -0.02 0.02 -0.06 0.00 0.30 0.03 0.00 4 6 -0.00 -0.00 0.02 -0.01 0.01 -0.00 -0.15 0.20 -0.00 5 6 0.00 -0.00 -0.01 -0.05 0.03 0.00 -0.23 0.05 0.00 6 6 -0.00 -0.00 0.06 -0.02 -0.05 0.00 -0.21 -0.24 -0.00 7 7 0.00 0.00 -0.03 0.01 0.00 -0.00 0.03 0.02 0.00 8 8 -0.00 0.00 0.01 -0.00 0.02 0.00 -0.01 0.08 -0.00 9 8 0.00 -0.00 0.01 0.00 -0.01 0.00 0.05 -0.04 -0.00 10 1 -0.00 -0.00 0.05 0.36 -0.59 -0.00 0.61 -0.39 0.00 11 7 -0.00 0.00 -0.04 0.04 -0.02 -0.00 -0.04 0.01 0.00 12 8 0.00 0.00 0.01 -0.01 -0.05 0.00 0.01 0.06 0.00 13 8 -0.00 -0.00 0.01 0.03 0.04 0.00 -0.06 -0.03 -0.00 14 1 -0.00 0.00 0.98 0.68 0.08 0.00 -0.17 -0.11 0.00 25 26 27 A' A' A' Frequencies -- 1185.6262 1333.6605 1387.9662 Red. masses -- 1.5301 3.6603 13.4228 Frc consts -- 1.2673 3.8358 15.2354 IR Inten -- 8.1538 1.1558 365.2544 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.05 -0.00 0.17 -0.04 -0.00 0.01 0.03 0.00 2 6 0.03 -0.07 -0.00 0.05 -0.19 -0.00 -0.15 -0.07 0.00 3 6 -0.02 -0.03 -0.00 -0.16 0.25 0.00 0.15 -0.00 -0.00 4 6 0.05 0.01 0.00 0.05 -0.06 -0.00 -0.08 0.04 -0.00 5 6 0.02 0.08 0.00 0.03 -0.08 0.00 -0.04 -0.10 -0.00 6 6 -0.16 -0.00 0.00 -0.19 0.18 -0.00 -0.01 0.07 0.00 7 7 0.02 0.00 0.00 0.02 0.01 0.00 0.31 0.20 -0.00 8 8 -0.01 0.02 -0.00 -0.01 -0.03 -0.00 -0.02 -0.26 0.00 9 8 0.04 -0.02 -0.00 0.02 -0.00 -0.00 -0.23 0.09 0.00 10 1 -0.37 0.49 0.00 0.48 -0.72 0.00 0.02 0.23 -0.00 11 7 -0.00 0.01 0.00 -0.02 -0.00 0.00 0.49 -0.25 -0.00 12 8 -0.00 0.01 -0.00 -0.01 0.02 0.00 -0.07 0.37 -0.00 13 8 -0.00 -0.01 -0.00 0.01 -0.00 -0.00 -0.31 -0.16 0.00 14 1 0.76 -0.00 0.00 0.07 -0.05 0.00 0.19 0.05 -0.00 28 29 30 A' A' A' Frequencies -- 1399.1863 1410.1460 1487.9298 Red. masses -- 8.6236 7.5444 4.8366 Frc consts -- 9.9469 8.8390 6.3089 IR Inten -- 49.3552 38.3418 7.3620 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 -0.10 -0.00 0.07 -0.14 0.00 0.32 0.14 -0.00 2 6 0.04 0.27 -0.00 0.17 0.35 0.00 -0.27 -0.17 -0.00 3 6 -0.19 -0.04 0.00 -0.20 -0.10 -0.00 0.03 0.02 0.00 4 6 0.11 -0.08 -0.00 0.11 -0.09 0.00 0.13 0.06 -0.00 5 6 0.08 0.13 0.00 0.09 0.18 -0.00 -0.08 0.11 0.00 6 6 -0.11 -0.06 -0.00 -0.22 -0.14 0.00 -0.09 -0.26 -0.00 7 7 -0.27 -0.16 0.00 0.26 0.19 -0.00 0.01 0.02 0.00 8 8 0.02 0.22 -0.00 -0.02 -0.19 0.00 0.00 0.02 -0.00 9 8 0.22 -0.08 -0.00 -0.15 0.05 0.00 -0.00 -0.00 -0.00 10 1 -0.06 -0.28 0.00 -0.11 -0.29 -0.00 -0.18 0.34 -0.00 11 7 0.30 -0.12 0.00 -0.07 0.06 -0.00 -0.03 -0.03 0.00 12 8 -0.03 0.16 0.00 0.03 -0.11 -0.00 -0.00 0.01 0.00 13 8 -0.22 -0.10 -0.00 0.01 0.01 0.00 0.06 0.03 -0.00 14 1 -0.55 -0.17 0.00 -0.56 -0.21 0.00 -0.71 0.07 -0.00 31 32 33 A' A' A' Frequencies -- 1521.3676 1653.6360 1659.5793 Red. masses -- 7.6255 14.3819 14.3583 Frc consts -- 10.3988 23.1710 23.2997 IR Inten -- 14.3683 95.0021 292.9139 Atom AN X Y Z X Y Z X Y Z 1 6 0.32 -0.13 0.00 -0.03 -0.01 -0.00 -0.00 0.07 -0.00 2 6 -0.11 0.20 0.00 0.05 0.07 -0.00 -0.05 -0.11 -0.00 3 6 0.26 -0.25 -0.00 -0.02 -0.02 0.00 0.03 0.02 0.00 4 6 -0.16 0.06 0.00 -0.03 -0.01 -0.00 0.01 0.02 -0.00 5 6 -0.04 -0.23 -0.00 0.02 0.01 0.00 -0.03 -0.02 0.00 6 6 -0.23 0.39 0.00 0.04 -0.03 -0.00 0.05 -0.07 -0.00 7 7 -0.04 -0.00 -0.00 -0.34 0.51 -0.00 -0.30 0.47 0.00 8 8 -0.01 -0.01 0.00 0.03 -0.27 -0.00 0.03 -0.25 -0.00 9 8 0.06 -0.01 0.00 0.24 -0.15 0.00 0.22 -0.14 0.00 10 1 -0.17 0.41 -0.00 -0.03 -0.02 -0.00 0.05 0.02 -0.00 11 7 -0.04 0.04 -0.00 -0.25 -0.50 0.00 0.26 0.55 -0.00 12 8 0.01 -0.06 0.00 0.00 0.26 0.00 -0.01 -0.28 0.00 13 8 0.02 0.02 0.00 0.20 0.15 -0.00 -0.21 -0.17 0.00 14 1 -0.40 -0.20 -0.00 0.11 -0.00 0.00 -0.01 0.09 0.00 34 35 36 A' A' A' Frequencies -- 2016.1529 3270.3671 3273.2294 Red. masses -- 11.4546 1.0907 1.0939 Frc consts -- 27.4332 6.8728 6.9050 IR Inten -- 2.1235 20.5904 7.9580 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 -0.03 0.00 0.01 -0.09 -0.00 0.00 -0.00 -0.00 2 6 0.07 0.11 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 3 6 -0.13 -0.04 -0.00 0.00 0.00 0.00 -0.07 -0.05 -0.00 4 6 0.64 0.28 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 5 6 -0.50 -0.39 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 6 6 0.04 0.06 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 7 7 0.01 0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 8 8 0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 9 8 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 10 1 -0.22 0.01 0.00 -0.00 -0.00 -0.00 0.83 0.55 -0.00 11 7 -0.00 -0.02 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 13 8 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 14 1 0.04 -0.02 0.00 -0.08 0.99 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 7 and mass 14.00307 Atom 8 has atomic number 8 and mass 15.99491 Atom 9 has atomic number 8 and mass 15.99491 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 7 and mass 14.00307 Atom 12 has atomic number 8 and mass 15.99491 Atom 13 has atomic number 8 and mass 15.99491 Atom 14 has atomic number 1 and mass 1.00783 Molecular mass: 166.00146 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 835.516256 2980.507435 3816.023691 X 0.997143 -0.075534 0.000000 Y 0.075534 0.997143 0.000000 Z 0.000000 -0.000000 1.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.10367 0.02906 0.02270 Rotational constants (GHZ): 2.16003 0.60551 0.47294 Zero-point vibrational energy 211484.3 (Joules/Mol) 50.54596 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 72.73 87.18 215.89 221.37 293.69 (Kelvin) 405.61 498.96 549.93 649.47 692.79 700.38 755.73 836.03 842.55 1041.80 1070.43 1106.03 1177.22 1299.70 1304.18 1358.38 1374.56 1547.01 1693.90 1705.85 1918.84 1996.97 2013.12 2028.89 2140.80 2188.91 2379.21 2387.76 2900.79 4705.33 4709.45 Zero-point correction= 0.080550 (Hartree/Particle) Thermal correction to Energy= 0.089945 Thermal correction to Enthalpy= 0.090890 Thermal correction to Gibbs Free Energy= 0.044468 Sum of electronic and zero-point Energies= -639.818486 Sum of electronic and thermal Energies= -639.809091 Sum of electronic and thermal Enthalpies= -639.808146 Sum of electronic and thermal Free Energies= -639.854568 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 56.442 33.747 97.703 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.229 Rotational 0.889 2.981 30.631 Vibrational 54.664 27.786 25.843 Vibration 1 0.595 1.977 4.796 Vibration 2 0.597 1.973 4.438 Vibration 3 0.618 1.903 2.672 Vibration 4 0.619 1.898 2.624 Vibration 5 0.640 1.834 2.096 Vibration 6 0.681 1.707 1.522 Vibration 7 0.725 1.582 1.181 Vibration 8 0.752 1.508 1.030 Vibration 9 0.810 1.358 0.792 Vibration 10 0.838 1.291 0.706 Vibration 11 0.843 1.279 0.692 Vibration 12 0.880 1.194 0.598 Vibration 13 0.938 1.072 0.483 Vibration 14 0.943 1.063 0.475 Q Log10(Q) Ln(Q) Total Bot 0.351748D-20 -20.453768 -47.096542 Total V=0 0.395073D+17 16.596678 38.215262 Vib (Bot) 0.379172D-34 -34.421164 -79.257658 Vib (Bot) 1 0.408932D+01 0.611651 1.408379 Vib (Bot) 2 0.340786D+01 0.532481 1.226083 Vib (Bot) 3 0.135134D+01 0.130764 0.301096 Vib (Bot) 4 0.131640D+01 0.119387 0.274898 Vib (Bot) 5 0.975270D+00 -0.010875 -0.025041 Vib (Bot) 6 0.681302D+00 -0.166661 -0.383750 Vib (Bot) 7 0.533122D+00 -0.273173 -0.629004 Vib (Bot) 8 0.472306D+00 -0.325777 -0.750129 Vib (Bot) 9 0.379464D+00 -0.420829 -0.968995 Vib (Bot) 10 0.346886D+00 -0.459813 -1.058758 Vib (Bot) 11 0.341565D+00 -0.466527 -1.074217 Vib (Bot) 12 0.305816D+00 -0.514540 -1.184771 Vib (Bot) 13 0.261962D+00 -0.581762 -1.339556 Vib (Bot) 14 0.258752D+00 -0.587116 -1.351884 Vib (V=0) 0.425875D+03 2.629282 6.054146 Vib (V=0) 1 0.461978D+01 0.664621 1.530346 Vib (V=0) 2 0.394434D+01 0.595974 1.372282 Vib (V=0) 3 0.194087D+01 0.287997 0.663138 Vib (V=0) 4 0.190815D+01 0.280614 0.646137 Vib (V=0) 5 0.159597D+01 0.203025 0.467482 Vib (V=0) 6 0.134509D+01 0.128750 0.296459 Vib (V=0) 7 0.123090D+01 0.090224 0.207748 Vib (V=0) 8 0.118780D+01 0.074744 0.172105 Vib (V=0) 9 0.112769D+01 0.052189 0.120170 Vib (V=0) 10 0.110855D+01 0.044754 0.103051 Vib (V=0) 11 0.110553D+01 0.043571 0.100325 Vib (V=0) 12 0.108611D+01 0.035873 0.082601 Vib (V=0) 13 0.106447D+01 0.027133 0.062475 Vib (V=0) 14 0.106299D+01 0.026527 0.061081 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.840663D+08 7.924622 18.247116 Rotational 0.110350D+07 6.042774 13.914001 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000121123 0.000000000 0.000111677 2 6 -0.000050534 0.000000000 -0.000087645 3 6 0.000157093 -0.000000000 0.000019394 4 6 -0.000045724 0.000000000 0.000214695 5 6 -0.000058563 -0.000000000 -0.000273221 6 6 0.000137928 -0.000000000 -0.000007266 7 7 -0.000028070 0.000000000 0.000026350 8 8 -0.000106442 0.000000000 0.000008555 9 8 0.000151172 -0.000000000 0.000000923 10 1 -0.000038949 0.000000000 0.000028596 11 7 0.000036822 -0.000000000 -0.000010091 12 8 -0.000043396 0.000000000 -0.000019037 13 8 0.000003746 0.000000000 0.000045974 14 1 0.000006041 -0.000000000 -0.000058904 ------------------------------------------------------------------- Cartesian Forces: Max 0.000273221 RMS 0.000077948 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000196330 RMS 0.000047635 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 --- 0.00328 0.00449 0.01214 0.01793 0.01914 Eigenvalues --- 0.02252 0.02257 0.02989 0.03849 0.06382 Eigenvalues --- 0.10204 0.10756 0.11103 0.11312 0.17457 Eigenvalues --- 0.18052 0.19450 0.21959 0.23547 0.23922 Eigenvalues --- 0.26678 0.29467 0.34130 0.36521 0.37254 Eigenvalues --- 0.38521 0.39273 0.42484 0.43975 0.49712 Eigenvalues --- 0.51871 0.62136 0.62567 0.78547 0.78802 Eigenvalues --- 0.82197 Angle between quadratic step and forces= 40.37 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00025838 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 2.11D-08 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65267 -0.00000 0.00000 -0.00018 -0.00018 2.65249 R2 2.64941 0.00010 0.00000 0.00037 0.00037 2.64978 R3 2.04517 0.00002 0.00000 0.00006 0.00006 2.04523 R4 2.67476 0.00010 0.00000 0.00040 0.00040 2.67516 R5 2.79583 0.00001 0.00000 0.00001 0.00001 2.79584 R6 2.59011 -0.00004 0.00000 -0.00021 -0.00021 2.58989 R7 2.04415 0.00003 0.00000 0.00008 0.00008 2.04422 R8 2.36387 0.00020 0.00000 0.00029 0.00029 2.36416 R9 2.61466 -0.00010 0.00000 -0.00032 -0.00032 2.61434 R10 2.78214 -0.00003 0.00000 -0.00011 -0.00011 2.78203 R11 2.32281 0.00009 0.00000 0.00011 0.00011 2.32292 R12 2.31667 0.00014 0.00000 0.00018 0.00018 2.31685 R13 2.31870 0.00005 0.00000 0.00005 0.00005 2.31875 R14 2.32197 0.00005 0.00000 0.00007 0.00007 2.32204 A1 2.08247 -0.00002 0.00000 -0.00016 -0.00016 2.08231 A2 2.09756 0.00007 0.00000 0.00063 0.00063 2.09819 A3 2.10316 -0.00004 0.00000 -0.00047 -0.00047 2.10269 A4 2.16287 0.00001 0.00000 0.00005 0.00005 2.16293 A5 2.07051 0.00003 0.00000 0.00014 0.00014 2.07064 A6 2.04980 -0.00004 0.00000 -0.00019 -0.00019 2.04962 A7 1.88624 -0.00000 0.00000 -0.00001 -0.00001 1.88623 A8 2.13281 -0.00004 0.00000 -0.00045 -0.00045 2.13236 A9 2.26413 0.00004 0.00000 0.00046 0.00046 2.26459 A10 2.31737 -0.00002 0.00000 -0.00003 -0.00003 2.31734 A11 2.09489 0.00000 0.00000 0.00003 0.00003 2.09491 A12 2.02253 0.00003 0.00000 0.00012 0.00012 2.02265 A13 2.11352 0.00001 0.00000 0.00002 0.00002 2.11354 A14 2.14714 -0.00004 0.00000 -0.00014 -0.00014 2.14700 A15 2.04517 -0.00004 0.00000 -0.00008 -0.00008 2.04510 A16 2.03508 -0.00005 0.00000 -0.00015 -0.00015 2.03493 A17 2.20293 0.00010 0.00000 0.00023 0.00023 2.20316 A18 2.05184 0.00002 0.00000 0.00002 0.00002 2.05186 A19 2.04255 -0.00001 0.00000 0.00001 0.00001 2.04255 A20 2.18880 -0.00000 0.00000 -0.00002 -0.00002 2.18877 D1 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 -3.14159 -0.00000 0.00000 0.00000 -0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D5 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 -0.00000 0.00000 0.00000 -0.00000 3.14159 D7 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D8 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D9 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D10 3.14159 -0.00000 0.00000 -0.00000 0.00000 -3.14159 D11 3.14159 -0.00000 0.00000 -0.00000 0.00000 -3.14159 D12 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D13 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 D14 3.14159 -0.00000 0.00000 0.00000 0.00000 -3.14159 D15 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D18 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D19 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D20 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 D21 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D22 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 D23 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D24 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D25 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000196 0.000450 YES RMS Force 0.000048 0.000300 YES Maximum Displacement 0.001012 0.001800 YES RMS Displacement 0.000258 0.001200 YES Predicted change in Energy=-1.895288D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4037 -DE/DX = 0.0 ! ! R2 R(1,6) 1.402 -DE/DX = 0.0001 ! ! R3 R(1,14) 1.0823 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4154 -DE/DX = 0.0001 ! ! R5 R(2,11) 1.4795 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3706 -DE/DX = 0.0 ! ! R7 R(3,10) 1.0817 -DE/DX = 0.0 ! ! R8 R(4,5) 1.2509 -DE/DX = 0.0002 ! ! R9 R(5,6) 1.3836 -DE/DX = -0.0001 ! ! R10 R(6,7) 1.4722 -DE/DX = 0.0 ! ! R11 R(7,8) 1.2292 -DE/DX = 0.0001 ! ! R12 R(7,9) 1.2259 -DE/DX = 0.0001 ! ! R13 R(11,12) 1.227 -DE/DX = 0.0 ! ! R14 R(11,13) 1.2287 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.3165 -DE/DX = 0.0 ! ! A2 A(2,1,14) 120.1814 -DE/DX = 0.0001 ! ! A3 A(6,1,14) 120.5022 -DE/DX = 0.0 ! ! A4 A(1,2,3) 123.9236 -DE/DX = 0.0 ! ! A5 A(1,2,11) 118.6313 -DE/DX = 0.0 ! ! A6 A(3,2,11) 117.4452 -DE/DX = 0.0 ! ! A7 A(2,3,4) 108.0737 -DE/DX = 0.0 ! ! A8 A(2,3,10) 122.201 -DE/DX = 0.0 ! ! A9 A(4,3,10) 129.7253 -DE/DX = 0.0 ! ! A10 A(3,4,5) 132.7753 -DE/DX = 0.0 ! ! A11 A(4,5,6) 120.0283 -DE/DX = 0.0 ! ! A12 A(1,6,5) 115.8826 -DE/DX = 0.0 ! ! A13 A(1,6,7) 121.0955 -DE/DX = 0.0 ! ! A14 A(5,6,7) 123.0219 -DE/DX = 0.0 ! ! A15 A(6,7,8) 117.1799 -DE/DX = 0.0 ! ! A16 A(6,7,9) 116.6015 -DE/DX = -0.0001 ! ! A17 A(8,7,9) 126.2186 -DE/DX = 0.0001 ! ! A18 A(2,11,12) 117.5619 -DE/DX = 0.0 ! ! A19 A(2,11,13) 117.0293 -DE/DX = 0.0 ! ! A20 A(12,11,13) 125.4088 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,11) 180.0 -DE/DX = 0.0 ! ! D3 D(14,1,2,3) 180.0 -DE/DX = 0.0 ! ! D4 D(14,1,2,11) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0 -DE/DX = 0.0 ! ! D6 D(2,1,6,7) 180.0 -DE/DX = 0.0 ! ! D7 D(14,1,6,5) 180.0 -DE/DX = 0.0 ! ! D8 D(14,1,6,7) 0.0 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) -180.0 -DE/DX = 0.0 ! ! D11 D(11,2,3,4) -180.0 -DE/DX = 0.0 ! ! D12 D(11,2,3,10) 0.0 -DE/DX = 0.0 ! ! D13 D(1,2,11,12) 0.0 -DE/DX = 0.0 ! ! D14 D(1,2,11,13) -180.0 -DE/DX = 0.0 ! ! D15 D(3,2,11,12) 180.0 -DE/DX = 0.0 ! ! D16 D(3,2,11,13) 0.0 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D18 D(10,3,4,5) 180.0 -DE/DX = 0.0 ! ! D19 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D20 D(4,5,6,1) 0.0 -DE/DX = 0.0 ! ! D21 D(4,5,6,7) 180.0 -DE/DX = 0.0 ! ! D22 D(1,6,7,8) 0.0 -DE/DX = 0.0 ! ! D23 D(1,6,7,9) 180.0 -DE/DX = 0.0 ! ! D24 D(5,6,7,8) 180.0 -DE/DX = 0.0 ! ! D25 D(5,6,7,9) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.126321D+01 0.321075D+01 0.107099D+02 x 0.729895D+00 0.185521D+01 0.618830D+01 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.103099D+01 0.262052D+01 0.874111D+01 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.846014D+02 0.125366D+02 0.139489D+02 aniso 0.847261D+02 0.125551D+02 0.139694D+02 xx 0.100927D+03 0.149558D+02 0.166406D+02 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.308003D+02 0.456414D+01 0.507829D+01 zx -0.104925D+02 -0.155483D+01 -0.172998D+01 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.122077D+03 0.180899D+02 0.201278D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.00000000 0.00000000 -0.00000000 6 -1.53274294 0.00000002 2.16503156 6 -0.58380512 0.00000001 4.66579835 6 2.00341272 -0.00000002 4.54351851 6 3.52507192 -0.00000004 2.73452785 6 2.63499511 -0.00000003 0.27603210 7 4.31226708 -0.00000005 -1.94366926 8 3.30333828 -0.00000004 -4.03592104 8 6.59033329 -0.00000007 -1.52251405 1 -1.81455530 0.00000002 6.29791235 7 -4.30967866 0.00000005 1.84051336 8 -5.13671113 0.00000006 -0.32567971 8 -5.59783533 0.00000007 3.77240482 1 -0.84883076 0.00000001 -1.86070476 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.126321D+01 0.321075D+01 0.107099D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.126321D+01 0.321075D+01 0.107099D+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 0.846014D+02 0.125366D+02 0.139489D+02 aniso 0.847261D+02 0.125551D+02 0.139694D+02 xx 0.117885D+03 0.174687D+02 0.194365D+02 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.308003D+02 0.456414D+01 0.507829D+01 zx -0.134605D+02 -0.199464D+01 -0.221934D+01 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.105119D+03 0.155771D+02 0.173318D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-5\Freq\RB3LYP\6-31G(d)\C6H2N2O4\BESSELMAN\18-Feb-20 21\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq\\C6H2O4N2 dinitrobenzyne Cs\\0,1\C,0.,0.0000000016,0.\C,0.,0.0000 000049,1.403732956\C,1.1744908698,-0.0000000061,2.1936596222\C,2.25451 83279,-0.00000002,1.3497676765\C,2.35859595,-0.000000024,0.1031973758\ C,1.2224520613,-0.0000000134,-0.6864700854\N,1.2681578922,-0.000000017 4,-2.1580067145\O,0.1926663857,-0.000000007,-2.7531531249\O,2.38082628 79,-0.0000000308,-2.6726621132\H,1.1419738989,-0.0000000032,3.27488744 92\N,-1.298581375,0.0000000208,2.112662357\O,-2.3181206971,0.000000030 4,1.4299633493\O,-1.2642308254,0.0000000233,3.3409165805\H,-0.93554649 2,0.0000000106,-0.5440938287\\Version=ES64L-G16RevC.01\State=1-A'\HF=- 639.899036\RMSD=6.752e-09\RMSF=7.795e-05\ZeroPoint=0.0805501\Thermal=0 .0899455\ETot=-639.8090905\HTot=-639.8081464\GTot=-639.8545682\Dipole= 0.7298945,0.,1.0309914\DipoleDeriv=-0.0633458,0.,-0.1267846,0.,-0.0379 135,0.,-0.1385117,0.,-0.0328331,-0.2299483,0.,0.1583313,0.,0.0465638,0 .,0.1898043,0.,-0.1780744,0.2521906,0.,0.0171193,0.,-0.0349159,0.,-0.0 854937,0.,0.2539318,-0.064241,0.,-0.5525015,0.,0.0350519,0.,0.1397825, 0.,-0.3374394,-0.2657614,0.,0.6059708,0.,0.017702,0.,0.026727,0.,-0.26 20754,0.1972784,0.,0.0902703,0.,0.0760668,0.,0.1451546,0.,0.2732439,1. 3166973,0.,0.0675261,0.,0.2587272,0.,-0.1877034,0.,1.650388,-0.7430352 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635,0.00010644,0.,-0.00000855,-0.00015117,0.,-0.00000092,0.00003895,0. ,-0.00002860,-0.00003682,0.,0.00001009,0.00004340,0.,0.00001904,-0.000 00375,0.,-0.00004597,-0.00000604,0.,0.00005890\\\@ The archive entry for this job was punched. NOT WHAT WE DID SHALL BE THE TEST WHEN ACT AND WILL ARE DONE, BUT WHAT OUR LORD INFERS WE WOULD- HAD WE DIVINER BEEN. EMILY DICKINSON POEMS NO. CLXXV Job cpu time: 0 days 0 hours 13 minutes 33.0 seconds. Elapsed time: 0 days 0 hours 1 minutes 8.3 seconds. File lengths (MBytes): RWF= 67 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 16 at Thu Feb 18 23:11:54 2021.