Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/198791/Gau-1503740.inp" -scrdir="/scratch/webmo-1704971/198791/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 1503741. 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 17-Dec-2024 ****************************************** ------------------------------------------------- #N B3LYP/6-311+G(2d,p) 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=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; ------------------------------------- C6H4O2NCl para-chloronitrobenzene C2v ------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 1 B5 2 A4 3 D3 0 H 6 B6 1 A5 2 D4 0 Cl 5 B7 6 A6 1 D5 0 H 4 B8 5 A7 6 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 1.38855 B2 1.38855 B3 1.38666 B4 1.39104 B5 1.38666 B6 1.08128 B7 1.74806 B8 1.08128 B9 1.08041 B10 1.47256 B11 1.22519 B12 1.22519 B13 1.08041 A1 121.85263 A2 119.06141 A3 119.29498 A4 119.06141 A5 120.56084 A6 119.28271 A7 120.14417 A8 121.23684 A9 119.07369 A10 117.62 A11 117.62 A12 119.70175 D1 0. D2 0. D3 0. D4 180. D5 180. 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) 1.3886 estimate D2E/DX2 ! ! R2 R(1,6) 1.3867 estimate D2E/DX2 ! ! R3 R(1,14) 1.0804 estimate D2E/DX2 ! ! R4 R(2,3) 1.3886 estimate D2E/DX2 ! ! R5 R(2,11) 1.4726 estimate D2E/DX2 ! ! R6 R(3,4) 1.3867 estimate D2E/DX2 ! ! R7 R(3,10) 1.0804 estimate D2E/DX2 ! ! R8 R(4,5) 1.391 estimate D2E/DX2 ! ! R9 R(4,9) 1.0813 estimate D2E/DX2 ! ! R10 R(5,6) 1.391 estimate D2E/DX2 ! ! R11 R(5,8) 1.7481 estimate D2E/DX2 ! ! R12 R(6,7) 1.0813 estimate D2E/DX2 ! ! R13 R(11,12) 1.2252 estimate D2E/DX2 ! ! R14 R(11,13) 1.2252 estimate D2E/DX2 ! ! A1 A(2,1,6) 119.0614 estimate D2E/DX2 ! ! A2 A(2,1,14) 119.7017 estimate D2E/DX2 ! ! A3 A(6,1,14) 121.2368 estimate D2E/DX2 ! ! A4 A(1,2,3) 121.8526 estimate D2E/DX2 ! ! A5 A(1,2,11) 119.0737 estimate D2E/DX2 ! ! A6 A(3,2,11) 119.0737 estimate D2E/DX2 ! ! A7 A(2,3,4) 119.0614 estimate D2E/DX2 ! ! A8 A(2,3,10) 119.7017 estimate D2E/DX2 ! ! A9 A(4,3,10) 121.2368 estimate D2E/DX2 ! ! A10 A(3,4,5) 119.295 estimate D2E/DX2 ! ! A11 A(3,4,9) 120.5608 estimate D2E/DX2 ! ! A12 A(5,4,9) 120.1442 estimate D2E/DX2 ! ! A13 A(4,5,6) 121.4346 estimate D2E/DX2 ! ! A14 A(4,5,8) 119.2827 estimate D2E/DX2 ! ! A15 A(6,5,8) 119.2827 estimate D2E/DX2 ! ! A16 A(1,6,5) 119.295 estimate D2E/DX2 ! ! A17 A(1,6,7) 120.5608 estimate D2E/DX2 ! ! A18 A(5,6,7) 120.1442 estimate D2E/DX2 ! ! A19 A(2,11,12) 117.62 estimate D2E/DX2 ! ! A20 A(2,11,13) 117.62 estimate D2E/DX2 ! ! A21 A(12,11,13) 124.76 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(2,3,4,9) 180.0 estimate D2E/DX2 ! ! D19 D(10,3,4,5) 180.0 estimate D2E/DX2 ! ! D20 D(10,3,4,9) 0.0 estimate D2E/DX2 ! ! D21 D(3,4,5,6) 0.0 estimate D2E/DX2 ! ! D22 D(3,4,5,8) 180.0 estimate D2E/DX2 ! ! D23 D(9,4,5,6) 180.0 estimate D2E/DX2 ! ! D24 D(9,4,5,8) 0.0 estimate D2E/DX2 ! ! D25 D(4,5,6,1) 0.0 estimate D2E/DX2 ! ! D26 D(4,5,6,7) 180.0 estimate D2E/DX2 ! ! D27 D(8,5,6,1) 180.0 estimate D2E/DX2 ! ! D28 D(8,5,6,7) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 73 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.388554 3 6 0 1.179449 0.000000 2.121344 4 6 0 2.391243 0.000000 1.447257 5 6 0 2.396317 0.000000 0.056222 6 6 0 1.212082 0.000000 -0.673568 7 1 0 1.240376 0.000000 -1.754480 8 17 0 3.924113 0.000000 -0.793220 9 1 0 3.324310 0.000000 1.993660 10 1 0 1.138900 0.000000 3.200995 11 7 0 -1.287011 0.000000 2.104121 12 8 0 -2.310957 0.000000 1.431352 13 8 0 -1.255929 0.000000 3.328914 14 1 0 -0.938464 0.000000 -0.535328 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388554 0.000000 3 C 2.427179 1.388554 0.000000 4 C 2.795102 2.391963 1.386664 0.000000 5 C 2.396977 2.741796 2.396977 1.391044 0.000000 6 C 1.386664 2.391963 2.795102 2.426585 1.391044 7 H 2.148658 3.378934 3.876302 3.402295 2.148217 8 Cl 4.003481 4.489855 4.003481 2.714669 1.748059 9 H 3.876302 3.378934 2.148658 1.081282 2.148217 10 H 3.397567 2.140569 1.080412 2.154985 3.386842 11 N 2.466520 1.472560 2.466520 3.736445 4.214356 12 O 2.718325 2.311354 3.557953 4.702227 4.904021 13 O 3.557953 2.311354 2.718325 4.103961 4.904021 14 H 1.080412 2.140569 3.397567 3.875253 3.386842 6 7 8 9 10 6 C 0.000000 7 H 1.081282 0.000000 8 Cl 2.714669 2.850695 0.000000 9 H 3.402295 4.288512 2.850695 0.000000 10 H 3.875253 4.956513 4.869411 2.496733 0.000000 11 N 3.736445 4.612644 5.962415 4.612644 2.662363 12 O 4.103961 4.770901 6.620032 5.663253 3.877261 13 O 4.702227 5.663253 6.620032 4.770901 2.398243 14 H 2.154985 2.496733 4.869411 4.956513 4.274991 11 12 13 14 11 N 0.000000 12 O 1.225188 0.000000 13 O 1.225188 2.171135 0.000000 14 H 2.662363 2.398243 3.877261 0.000000 Stoichiometry C6H4ClNO2 Framework group C2V[C2(NCCCl),SGV(C4H4O2)] Deg. of freedom 13 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 -1.213590 -0.426596 2 6 0 -0.000000 0.000000 -1.101342 3 6 0 0.000000 1.213590 -0.426596 4 6 0 0.000000 1.213293 0.960068 5 6 0 0.000000 -0.000000 1.640454 6 6 0 -0.000000 -1.213293 0.960068 7 1 0 0.000000 -2.144256 1.510048 8 17 0 0.000000 -0.000000 3.388513 9 1 0 0.000000 2.144256 1.510048 10 1 0 -0.000000 2.137496 -0.986675 11 7 0 -0.000000 0.000000 -2.573902 12 8 0 -0.000000 -1.085568 -3.141905 13 8 0 0.000000 1.085568 -3.141905 14 1 0 -0.000000 -2.137496 -0.986675 --------------------------------------------------------------------- Rotational constants (GHZ): 3.9839856 0.5678823 0.4970344 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 137 symmetry adapted cartesian basis functions of A1 symmetry. There are 34 symmetry adapted cartesian basis functions of A2 symmetry. There are 52 symmetry adapted cartesian basis functions of B1 symmetry. There are 99 symmetry adapted cartesian basis functions of B2 symmetry. There are 123 symmetry adapted basis functions of A1 symmetry. There are 34 symmetry adapted basis functions of A2 symmetry. There are 52 symmetry adapted basis functions of B1 symmetry. There are 93 symmetry adapted basis functions of B2 symmetry. 302 basis functions, 469 primitive gaussians, 322 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 553.6931965214 Hartrees. NAtoms= 14 NActive= 14 NUniq= 9 SFac= 2.42D+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= 302 RedAO= T EigKep= 1.74D-06 NBF= 123 34 52 93 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 123 34 52 93 ExpMin= 4.38D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+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. Initial guess orbital symmetries: Occupied (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (A1) (A1) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (B2) (A1) (B1) (B2) (B1) (A1) (A2) (B1) (A2) (A1) (B2) (B2) (B1) Virtual (B1) (A2) (B1) (A1) (A1) (B2) (A1) (B1) (A1) (B2) (B1) (A1) (A1) (A2) (B1) (A1) (B2) (B2) (A1) (A1) (B1) (A2) (B2) (B2) (B1) (A1) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (B2) (A1) (A2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (A1) (B2) (A1) (A2) (B1) (A1) (A1) (B2) (B1) (A2) (B1) (B2) (A1) (B2) (A2) (A1) (B1) (B2) (A2) (A1) (B2) (A1) (B1) (B2) (B1) (A1) (A2) (B2) (A1) (A1) (A2) (B2) (A1) (B1) (B2) (A1) (A1) (B1) (B2) (A1) (A1) (B1) (B2) (B2) (A1) (A2) (A1) (A2) (B2) (B1) (A2) (B1) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (A1) (B1) (B2) (A2) (B2) (A1) (B2) (B1) (A1) (B2) (A1) (A2) (B2) (A1) (B2) (A1) (A2) (B1) (A1) (A1) (B2) (B2) (A2) (A1) (B1) (A1) (B2) (B2) (A1) (A2) (B1) (A1) (B1) (B2) (A1) (A2) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (B1) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A2) (B1) (A1) (A2) (B2) (A1) (B2) (A1) (A2) (B2) (B1) (B1) (A1) (B2) (A2) (A1) (A2) (A1) (B2) (B1) (B2) (B1) (A1) (A1) (A1) (A1) (B2) (A2) (B1) (B2) (A2) (B1) (A1) (B1) (B2) (A2) (B2) (A1) (A1) (B2) (B1) (A1) (B2) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A2) (B1) (A2) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A2) (B1) (A1) (B2) (A2) (B1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (A1) (B2) (A1) The electronic state of the initial guess is 1-A1. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -896.510882206 A.U. after 14 cycles NFock= 14 Conv=0.46D-08 -V/T= 2.0030 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A1) (B2) (A1) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (B1) (B2) (A2) (A1) (B2) (A2) (B1) Virtual (B1) (A2) (B1) (A1) (A1) (B2) (A1) (A1) (B1) (B2) (A1) (B1) (A2) (A1) (B2) (A1) (B1) (B1) (B2) (A1) (A2) (A1) (B2) (B1) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (B1) (B2) (A1) (A1) (B2) (B2) (A1) (A2) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (A1) (A2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (B1) (A2) (B2) (A1) (B2) (B1) (A2) (A1) (B2) (A2) (B2) (A1) (B1) (A1) (B2) (B1) (A1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B2) (A1) (A1) (A1) (B1) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (A2) (A1) (A2) (B2) (B1) (A1) (A2) (B1) (A1) (B2) (B2) (A1) (A1) (B1) (B2) (B1) (A1) (A1) (A2) (A1) (B2) (B2) (B1) (B2) (A1) (B2) (A1) (A2) (B2) (A1) (A2) (B2) (A1) (B1) (A1) (A1) (B2) (A1) (A2) (B2) (B1) (A1) (B2) (A1) (B2) (A2) (B1) (A1) (B1) (B2) (A2) (B1) (A1) (B2) (A2) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (B2) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (B1) (A1) (A2) (B2) (A2) (B2) (A1) (A2) (B2) (B1) (B1) (A1) (B2) (A2) (A1) (A2) (A1) (B1) (B2) (B1) (B2) (A1) (A1) (A1) (B2) (A1) (A2) (B1) (B2) (B1) (A2) (A1) (B1) (B2) (A2) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A2) (B1) (A2) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A2) (B1) (A1) (B2) (A2) (B1) (B2) (A1) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (A1) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -101.58090 -19.17218 -19.17215 -14.56748 -10.27481 Alpha occ. eigenvalues -- -10.25634 -10.22393 -10.22390 -10.22078 -10.22077 Alpha occ. eigenvalues -- -9.49520 -7.25975 -7.25022 -7.24964 -1.24812 Alpha occ. eigenvalues -- -1.07501 -0.93308 -0.88644 -0.81121 -0.80159 Alpha occ. eigenvalues -- -0.70965 -0.66392 -0.61831 -0.58354 -0.55365 Alpha occ. eigenvalues -- -0.53872 -0.52029 -0.50701 -0.49070 -0.47426 Alpha occ. eigenvalues -- -0.43366 -0.42453 -0.40226 -0.36984 -0.34310 Alpha occ. eigenvalues -- -0.33352 -0.33093 -0.31352 -0.30404 -0.28775 Alpha virt. eigenvalues -- -0.11289 -0.05760 -0.02989 -0.01513 -0.00297 Alpha virt. eigenvalues -- 0.01224 0.02103 0.03141 0.04310 0.04845 Alpha virt. eigenvalues -- 0.05763 0.06894 0.07264 0.07357 0.08530 Alpha virt. eigenvalues -- 0.10062 0.11280 0.11349 0.11771 0.12245 Alpha virt. eigenvalues -- 0.12416 0.13127 0.13134 0.13503 0.15316 Alpha virt. eigenvalues -- 0.15943 0.17463 0.17563 0.17809 0.18334 Alpha virt. eigenvalues -- 0.19095 0.19152 0.19473 0.20003 0.20271 Alpha virt. eigenvalues -- 0.21472 0.22066 0.23349 0.23727 0.24054 Alpha virt. eigenvalues -- 0.24315 0.25550 0.26913 0.27142 0.27691 Alpha virt. eigenvalues -- 0.28221 0.29646 0.30528 0.30553 0.32378 Alpha virt. eigenvalues -- 0.34700 0.37950 0.39683 0.40004 0.40114 Alpha virt. eigenvalues -- 0.40637 0.41814 0.41910 0.42928 0.43688 Alpha virt. eigenvalues -- 0.45700 0.46010 0.47966 0.48845 0.48955 Alpha virt. eigenvalues -- 0.49832 0.50141 0.50174 0.53920 0.54318 Alpha virt. eigenvalues -- 0.56068 0.56970 0.57100 0.58683 0.60887 Alpha virt. eigenvalues -- 0.61019 0.63223 0.63284 0.63805 0.65563 Alpha virt. eigenvalues -- 0.66995 0.67005 0.69235 0.72120 0.74362 Alpha virt. eigenvalues -- 0.74973 0.76147 0.77451 0.77725 0.78568 Alpha virt. eigenvalues -- 0.78859 0.79244 0.80324 0.82367 0.83274 Alpha virt. eigenvalues -- 0.85648 0.85806 0.89999 0.91254 0.91956 Alpha virt. eigenvalues -- 0.97297 0.99043 1.00466 1.02516 1.06075 Alpha virt. eigenvalues -- 1.06261 1.08002 1.11182 1.11485 1.12058 Alpha virt. eigenvalues -- 1.14436 1.14642 1.16307 1.17281 1.18927 Alpha virt. eigenvalues -- 1.20446 1.22166 1.24044 1.24122 1.26741 Alpha virt. eigenvalues -- 1.27029 1.28226 1.29256 1.31319 1.33494 Alpha virt. eigenvalues -- 1.34211 1.36010 1.47476 1.48317 1.50569 Alpha virt. eigenvalues -- 1.50751 1.54588 1.59056 1.60611 1.61076 Alpha virt. eigenvalues -- 1.61858 1.63596 1.69972 1.71112 1.73608 Alpha virt. eigenvalues -- 1.74520 1.74749 1.78555 1.83261 1.84098 Alpha virt. eigenvalues -- 1.86418 1.88003 1.96099 2.01566 2.02461 Alpha virt. eigenvalues -- 2.14576 2.17264 2.25769 2.26683 2.28994 Alpha virt. eigenvalues -- 2.32597 2.33931 2.36194 2.38029 2.45861 Alpha virt. eigenvalues -- 2.46566 2.48848 2.52030 2.53552 2.56708 Alpha virt. eigenvalues -- 2.58621 2.59652 2.62914 2.68496 2.69730 Alpha virt. eigenvalues -- 2.72192 2.74901 2.76846 2.77294 2.79957 Alpha virt. eigenvalues -- 2.81226 2.81748 2.82484 2.84170 2.95082 Alpha virt. eigenvalues -- 2.99290 3.02373 3.04138 3.07314 3.08541 Alpha virt. eigenvalues -- 3.08714 3.17765 3.24617 3.24811 3.25221 Alpha virt. eigenvalues -- 3.28982 3.32836 3.33333 3.36556 3.38708 Alpha virt. eigenvalues -- 3.39351 3.42386 3.46925 3.50305 3.52186 Alpha virt. eigenvalues -- 3.53021 3.55396 3.55424 3.55793 3.56136 Alpha virt. eigenvalues -- 3.61292 3.61729 3.71932 3.72102 3.78114 Alpha virt. eigenvalues -- 3.79608 3.79817 3.83637 3.86287 3.90856 Alpha virt. eigenvalues -- 3.92346 3.99510 4.00185 4.06123 4.26485 Alpha virt. eigenvalues -- 4.40953 4.46161 4.50451 4.62750 4.74655 Alpha virt. eigenvalues -- 4.78238 4.80511 4.81934 4.99882 5.01398 Alpha virt. eigenvalues -- 5.02904 5.04087 5.09582 5.26147 5.47169 Alpha virt. eigenvalues -- 5.50697 5.98465 6.32804 6.71173 6.73060 Alpha virt. eigenvalues -- 6.80380 6.82929 6.91206 6.94894 7.03433 Alpha virt. eigenvalues -- 7.16120 7.25033 7.28328 9.86585 23.57366 Alpha virt. eigenvalues -- 23.96390 23.97728 24.02653 24.09176 24.10878 Alpha virt. eigenvalues -- 25.85255 26.25652 27.33458 35.54834 49.93618 Alpha virt. eigenvalues -- 50.04896 215.86518 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 10.478954 -0.279364 -1.687504 -2.767847 -0.588787 0.437586 2 C -0.279364 9.902919 -0.279364 -0.375599 -2.375416 -0.375599 3 C -1.687504 -0.279364 10.478954 0.437586 -0.588787 -2.767847 4 C -2.767847 -0.375599 0.437586 13.640986 -1.018214 -3.995193 5 C -0.588787 -2.375416 -0.588787 -1.018214 11.247297 -1.018214 6 C 0.437586 -0.375599 -2.767847 -3.995193 -1.018214 13.640986 7 H -0.031216 0.017850 0.012276 0.010754 -0.039104 0.369919 8 Cl 0.029886 0.043133 0.029886 0.463899 -1.023534 0.463899 9 H 0.012276 0.017850 -0.031216 0.369919 -0.039104 0.010754 10 H 0.010210 -0.106331 0.512574 -0.105836 0.049250 -0.007041 11 N -0.070160 0.097660 -0.070160 0.032323 -0.035469 0.032323 12 O 0.311171 -0.469398 -0.028592 0.001310 0.035454 0.104311 13 O -0.028592 -0.469398 0.311171 0.104311 0.035454 0.001310 14 H 0.512574 -0.106331 0.010210 -0.007041 0.049250 -0.105836 7 8 9 10 11 12 1 C -0.031216 0.029886 0.012276 0.010210 -0.070160 0.311171 2 C 0.017850 0.043133 0.017850 -0.106331 0.097660 -0.469398 3 C 0.012276 0.029886 -0.031216 0.512574 -0.070160 -0.028592 4 C 0.010754 0.463899 0.369919 -0.105836 0.032323 0.001310 5 C -0.039104 -1.023534 -0.039104 0.049250 -0.035469 0.035454 6 C 0.369919 0.463899 0.010754 -0.007041 0.032323 0.104311 7 H 0.542986 -0.006775 -0.000094 0.000056 -0.000393 0.000152 8 Cl -0.006775 17.011974 -0.006775 -0.000318 0.000822 0.000627 9 H -0.000094 -0.006775 0.542986 -0.004122 -0.000393 0.000019 10 H 0.000056 -0.000318 -0.004122 0.510115 -0.008563 0.000378 11 N -0.000393 0.000822 -0.000393 -0.008563 6.225127 0.422855 12 O 0.000152 0.000627 0.000019 0.000378 0.422855 7.825411 13 O 0.000019 0.000627 0.000152 0.003822 0.422855 -0.054296 14 H -0.004122 -0.000318 0.000056 -0.000255 -0.008563 0.003822 13 14 1 C -0.028592 0.512574 2 C -0.469398 -0.106331 3 C 0.311171 0.010210 4 C 0.104311 -0.007041 5 C 0.035454 0.049250 6 C 0.001310 -0.105836 7 H 0.000019 -0.004122 8 Cl 0.000627 -0.000318 9 H 0.000152 0.000056 10 H 0.003822 -0.000255 11 N 0.422855 -0.008563 12 O -0.054296 0.003822 13 O 7.825411 0.000378 14 H 0.000378 0.510115 Mulliken charges: 1 1 C -0.339188 2 C 0.757389 3 C -0.339188 4 C -0.791357 5 C 1.309924 6 C -0.791357 7 H 0.127694 8 Cl -0.007032 9 H 0.127694 10 H 0.146063 11 N -0.040261 12 O -0.153222 13 O -0.153222 14 H 0.146063 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.193125 2 C 0.757389 3 C -0.193125 4 C -0.663663 5 C 1.309924 6 C -0.663663 8 Cl -0.007032 11 N -0.040261 12 O -0.153222 13 O -0.153222 Electronic spatial extent (au): = 1991.6296 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= -0.0000 Z= 3.2980 Tot= 3.2980 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.7316 YY= -58.7121 ZZ= -80.6692 XY= -0.0000 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.3060 YY= 9.3255 ZZ= -12.6316 XY= -0.0000 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= 0.0000 ZZZ= 47.7811 XYY= -0.0000 XXY= -0.0000 XXZ= -8.1390 XZZ= -0.0000 YZZ= 0.0000 YYZ= 7.5680 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -69.2433 YYYY= -358.1221 ZZZZ= -2232.1592 XXXY= -0.0000 XXXZ= 0.0000 YYYX= -0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -83.3157 XXZZ= -347.4333 YYZZ= -427.0114 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= -0.0000 N-N= 5.536931965214D+02 E-N=-3.220006701597D+03 KE= 8.938119859187D+02 Symmetry A1 KE= 6.336429666226D+02 Symmetry A2 KE= 7.172314273910D+00 Symmetry B1 KE= 5.397253236449D+01 Symmetry B2 KE= 1.990241726577D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000011971 -0.000000000 -0.000029438 2 6 -0.000047703 0.000000000 0.000026523 3 6 0.000018687 0.000000000 0.000025703 4 6 0.000019272 0.000000000 0.000059755 5 6 0.000024185 -0.000000000 -0.000013446 6 6 -0.000040586 0.000000000 -0.000047905 7 1 -0.000000102 -0.000000000 -0.000003480 8 17 0.000038091 0.000000000 -0.000021178 9 1 0.000002902 -0.000000000 0.000001923 10 1 0.000007884 0.000000000 0.000010094 11 7 0.000071787 0.000000000 -0.000039913 12 8 -0.000046021 -0.000000000 0.000009094 13 8 -0.000032012 -0.000000000 0.000034291 14 1 -0.000004413 0.000000000 -0.000012024 ------------------------------------------------------------------- Cartesian Forces: Max 0.000071787 RMS 0.000025377 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000068303 RMS 0.000020429 Search for a local minimum. Step number 1 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00732 0.00732 0.01793 0.02207 0.02218 Eigenvalues --- 0.02232 0.02237 0.02246 0.02247 0.02254 Eigenvalues --- 0.02255 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.22000 0.22997 0.24000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.30676 0.35436 0.35840 Eigenvalues --- 0.35840 0.35945 0.35945 0.43065 0.43237 Eigenvalues --- 0.47256 0.47363 0.47646 0.47904 0.93121 Eigenvalues --- 0.93121 RFO step: Lambda=-6.43281380D-08 EMin= 7.31950694D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00009036 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.06D-12 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62399 0.00006 0.00000 0.00012 0.00012 2.62411 R2 2.62042 0.00003 0.00000 0.00005 0.00005 2.62047 R3 2.04168 0.00001 0.00000 0.00003 0.00003 2.04171 R4 2.62399 0.00006 0.00000 0.00012 0.00012 2.62411 R5 2.78274 0.00001 0.00000 0.00002 0.00002 2.78276 R6 2.62042 0.00003 0.00000 0.00005 0.00005 2.62047 R7 2.04168 0.00001 0.00000 0.00003 0.00003 2.04171 R8 2.62869 0.00007 0.00000 0.00015 0.00015 2.62884 R9 2.04333 0.00000 0.00000 0.00001 0.00001 2.04334 R10 2.62869 0.00007 0.00000 0.00015 0.00015 2.62884 R11 3.30335 0.00004 0.00000 0.00014 0.00014 3.30349 R12 2.04333 0.00000 0.00000 0.00001 0.00001 2.04334 R13 2.31527 0.00003 0.00000 0.00004 0.00004 2.31531 R14 2.31527 0.00003 0.00000 0.00004 0.00004 2.31531 A1 2.07801 0.00001 0.00000 0.00002 0.00002 2.07803 A2 2.08919 0.00001 0.00000 0.00004 0.00004 2.08923 A3 2.11598 -0.00001 0.00000 -0.00006 -0.00006 2.11592 A4 2.12673 -0.00000 0.00000 -0.00002 -0.00002 2.12671 A5 2.07823 0.00000 0.00000 0.00001 0.00001 2.07824 A6 2.07823 0.00000 0.00000 0.00001 0.00001 2.07824 A7 2.07801 0.00001 0.00000 0.00002 0.00002 2.07803 A8 2.08919 0.00001 0.00000 0.00004 0.00004 2.08923 A9 2.11598 -0.00001 0.00000 -0.00006 -0.00006 2.11592 A10 2.08209 -0.00000 0.00000 -0.00000 -0.00000 2.08209 A11 2.10418 0.00000 0.00000 -0.00000 -0.00000 2.10418 A12 2.09691 0.00000 0.00000 0.00000 0.00000 2.09691 A13 2.11943 -0.00000 0.00000 -0.00002 -0.00002 2.11942 A14 2.08188 0.00000 0.00000 0.00001 0.00001 2.08188 A15 2.08188 0.00000 0.00000 0.00001 0.00001 2.08188 A16 2.08209 -0.00000 0.00000 -0.00000 -0.00000 2.08209 A17 2.10418 0.00000 0.00000 -0.00000 -0.00000 2.10418 A18 2.09691 0.00000 0.00000 0.00000 0.00000 2.09691 A19 2.05286 0.00003 0.00000 0.00010 0.00010 2.05296 A20 2.05286 0.00003 0.00000 0.00010 0.00010 2.05296 A21 2.17747 -0.00005 0.00000 -0.00020 -0.00020 2.17727 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D7 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D8 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D9 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D10 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D11 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D12 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D13 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D23 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D24 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D25 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D26 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000068 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.000322 0.001800 YES RMS Displacement 0.000090 0.001200 YES Predicted change in Energy=-3.216407D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3886 -DE/DX = 0.0001 ! ! R2 R(1,6) 1.3867 -DE/DX = 0.0 ! ! R3 R(1,14) 1.0804 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3886 -DE/DX = 0.0001 ! ! R5 R(2,11) 1.4726 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3867 -DE/DX = 0.0 ! ! R7 R(3,10) 1.0804 -DE/DX = 0.0 ! ! R8 R(4,5) 1.391 -DE/DX = 0.0001 ! ! R9 R(4,9) 1.0813 -DE/DX = 0.0 ! ! R10 R(5,6) 1.391 -DE/DX = 0.0001 ! ! R11 R(5,8) 1.7481 -DE/DX = 0.0 ! ! R12 R(6,7) 1.0813 -DE/DX = 0.0 ! ! R13 R(11,12) 1.2252 -DE/DX = 0.0 ! ! R14 R(11,13) 1.2252 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.0614 -DE/DX = 0.0 ! ! A2 A(2,1,14) 119.7017 -DE/DX = 0.0 ! ! A3 A(6,1,14) 121.2368 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.8526 -DE/DX = 0.0 ! ! A5 A(1,2,11) 119.0737 -DE/DX = 0.0 ! ! A6 A(3,2,11) 119.0737 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.0614 -DE/DX = 0.0 ! ! A8 A(2,3,10) 119.7017 -DE/DX = 0.0 ! ! A9 A(4,3,10) 121.2368 -DE/DX = 0.0 ! ! A10 A(3,4,5) 119.295 -DE/DX = 0.0 ! ! A11 A(3,4,9) 120.5608 -DE/DX = 0.0 ! ! A12 A(5,4,9) 120.1442 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.4346 -DE/DX = 0.0 ! ! A14 A(4,5,8) 119.2827 -DE/DX = 0.0 ! ! A15 A(6,5,8) 119.2827 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.295 -DE/DX = 0.0 ! ! A17 A(1,6,7) 120.5608 -DE/DX = 0.0 ! ! A18 A(5,6,7) 120.1442 -DE/DX = 0.0 ! ! A19 A(2,11,12) 117.62 -DE/DX = 0.0 ! ! A20 A(2,11,13) 117.62 -DE/DX = 0.0 ! ! A21 A(12,11,13) 124.76 -DE/DX = -0.0001 ! ! 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(2,3,4,9) 180.0 -DE/DX = 0.0 ! ! D19 D(10,3,4,5) 180.0 -DE/DX = 0.0 ! ! D20 D(10,3,4,9) 0.0 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D22 D(3,4,5,8) 180.0 -DE/DX = 0.0 ! ! D23 D(9,4,5,6) 180.0 -DE/DX = 0.0 ! ! D24 D(9,4,5,8) 0.0 -DE/DX = 0.0 ! ! D25 D(4,5,6,1) 0.0 -DE/DX = 0.0 ! ! D26 D(4,5,6,7) 180.0 -DE/DX = 0.0 ! ! D27 D(8,5,6,1) 180.0 -DE/DX = 0.0 ! ! D28 D(8,5,6,7) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000000 -0.000000 -0.000000 2 6 0 -0.000000 0.000000 1.388554 3 6 0 1.179449 0.000000 2.121344 4 6 0 2.391243 -0.000000 1.447257 5 6 0 2.396317 -0.000000 0.056222 6 6 0 1.212082 -0.000000 -0.673568 7 1 0 1.240376 -0.000000 -1.754480 8 17 0 3.924113 -0.000000 -0.793220 9 1 0 3.324310 0.000000 1.993660 10 1 0 1.138900 0.000000 3.200995 11 7 0 -1.287011 0.000000 2.104121 12 8 0 -2.310957 0.000000 1.431352 13 8 0 -1.255929 0.000000 3.328914 14 1 0 -0.938464 -0.000000 -0.535328 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388554 0.000000 3 C 2.427179 1.388554 0.000000 4 C 2.795102 2.391963 1.386664 0.000000 5 C 2.396977 2.741796 2.396977 1.391044 0.000000 6 C 1.386664 2.391963 2.795102 2.426585 1.391044 7 H 2.148658 3.378934 3.876302 3.402295 2.148217 8 Cl 4.003481 4.489855 4.003481 2.714669 1.748059 9 H 3.876302 3.378934 2.148658 1.081282 2.148217 10 H 3.397567 2.140569 1.080412 2.154985 3.386842 11 N 2.466520 1.472560 2.466520 3.736445 4.214356 12 O 2.718325 2.311354 3.557953 4.702227 4.904021 13 O 3.557953 2.311354 2.718325 4.103961 4.904021 14 H 1.080412 2.140569 3.397567 3.875253 3.386842 6 7 8 9 10 6 C 0.000000 7 H 1.081282 0.000000 8 Cl 2.714669 2.850695 0.000000 9 H 3.402295 4.288512 2.850695 0.000000 10 H 3.875253 4.956513 4.869411 2.496733 0.000000 11 N 3.736445 4.612644 5.962415 4.612644 2.662363 12 O 4.103961 4.770901 6.620032 5.663253 3.877261 13 O 4.702227 5.663253 6.620032 4.770901 2.398243 14 H 2.154985 2.496733 4.869411 4.956513 4.274991 11 12 13 14 11 N 0.000000 12 O 1.225188 0.000000 13 O 1.225188 2.171135 0.000000 14 H 2.662363 2.398243 3.877261 0.000000 Stoichiometry C6H4ClNO2 Framework group C2V[C2(NCCCl),SGV(C4H4O2)] Deg. of freedom 13 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000000 -1.213590 -0.426596 2 6 0 -0.000000 -0.000000 -1.101342 3 6 0 0.000000 1.213590 -0.426596 4 6 0 0.000000 1.213293 0.960068 5 6 0 0.000000 0.000000 1.640454 6 6 0 -0.000000 -1.213293 0.960068 7 1 0 0.000000 -2.144256 1.510048 8 17 0 0.000000 0.000000 3.388513 9 1 0 0.000000 2.144256 1.510048 10 1 0 -0.000000 2.137496 -0.986675 11 7 0 -0.000000 -0.000000 -2.573902 12 8 0 -0.000000 -1.085568 -3.141905 13 8 0 0.000000 1.085568 -3.141905 14 1 0 -0.000000 -2.137496 -0.986675 --------------------------------------------------------------------- Rotational constants (GHZ): 3.9839856 0.5678823 0.4970344 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 H,6,B6,1,A5,2,D4,0 Cl,5,B7,6,A6,1,D5,0 H,4,B8,5,A7,6,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=1.38855372 B2=1.38855372 B3=1.38666395 B4=1.39104443 B5=1.38666395 B6=1.08128232 B7=1.748059 B8=1.08128232 B9=1.08041229 B10=1.47256 B11=1.22518763 B12=1.22518763 B13=1.08041229 A1=121.85262519 A2=119.06140981 A3=119.29498339 A4=119.06140981 A5=120.56084493 A6=119.2827058 A7=120.14417168 A8=121.2368405 A9=119.0736874 A10=117.61999579 A11=117.61999579 A12=119.70174969 D1=0. D2=0. D3=0. D4=180. D5=180. D6=180. D7=180. D8=180. D9=0. D10=180. D11=180. Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FOpt\RB3LYP\6-311+G(2d,p)\C6H4Cl1N1O2\BESSELMAN\1 7-Dec-2024\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity\\C6H4O 2NCl para-chloronitrobenzene C2v\\0,1\C,0.,0.,0.\C,0.,0.,1.388553716\C ,1.1794490995,0.,2.1213437567\C,2.3912426994,0.,1.4472568348\C,2.39631 73007,0.,0.056221663\C,1.2120823812,0.,-0.6735675231\H,1.2403763958,0. ,-1.7544795945\Cl,3.9241129589,0.,-0.7932197383\H,3.3243101972,0.,1.99 36600758\H,1.1389000997,0.,3.2009948526\N,-1.2870107785,0.,2.104120770 6\O,-2.3109574538,0.,1.4313519116\O,-1.2559290144,0.,3.3289140818\H,-0 .9384638139,0.,-0.5353282921\\Version=ES64L-G16RevC.01\State=1-A1\HF=- 896.5108822\RMSD=4.631e-09\RMSF=2.538e-05\Dipole=1.1340304,0.,-0.63051 12\Quadrupole=-5.5364987,2.4579363,3.0785625,0.,6.9331088,0.\PG=C02V [ C2(N1C1C1Cl1),SGV(C4H4O2)]\\@ The archive entry for this job was punched. ONLY A FOOL KNOWS EVERYTHING. -- THE CHEMIST ANALYST, SEPTEMBER 1946 Job cpu time: 0 days 0 hours 2 minutes 50.0 seconds. Elapsed time: 0 days 0 hours 2 minutes 50.6 seconds. File lengths (MBytes): RWF= 53 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 16 at Tue Dec 17 12:54:26 2024. 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-1704971/198791/Gau-1503741.chk" ------------------------------------- C6H4O2NCl para-chloronitrobenzene C2v ------------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.,0.,0. C,0,0.,0.,1.388553716 C,0,1.1794490995,0.,2.1213437567 C,0,2.3912426994,0.,1.4472568348 C,0,2.3963173007,0.,0.056221663 C,0,1.2120823812,0.,-0.6735675231 H,0,1.2403763958,0.,-1.7544795945 Cl,0,3.9241129589,0.,-0.7932197383 H,0,3.3243101972,0.,1.9936600758 H,0,1.1389000997,0.,3.2009948526 N,0,-1.2870107785,0.,2.1041207706 O,0,-2.3109574538,0.,1.4313519116 O,0,-1.2559290144,0.,3.3289140818 H,0,-0.9384638139,0.,-0.5353282921 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3886 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3867 calculate D2E/DX2 analytically ! ! R3 R(1,14) 1.0804 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3886 calculate D2E/DX2 analytically ! ! R5 R(2,11) 1.4726 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3867 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.0804 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.391 calculate D2E/DX2 analytically ! ! R9 R(4,9) 1.0813 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.391 calculate D2E/DX2 analytically ! ! R11 R(5,8) 1.7481 calculate D2E/DX2 analytically ! ! R12 R(6,7) 1.0813 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.2252 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.2252 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 119.0614 calculate D2E/DX2 analytically ! ! A2 A(2,1,14) 119.7017 calculate D2E/DX2 analytically ! ! A3 A(6,1,14) 121.2368 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.8526 calculate D2E/DX2 analytically ! ! A5 A(1,2,11) 119.0737 calculate D2E/DX2 analytically ! ! A6 A(3,2,11) 119.0737 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 119.0614 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 119.7017 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 121.2368 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 119.295 calculate D2E/DX2 analytically ! ! A11 A(3,4,9) 120.5608 calculate D2E/DX2 analytically ! ! A12 A(5,4,9) 120.1442 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.4346 calculate D2E/DX2 analytically ! ! A14 A(4,5,8) 119.2827 calculate D2E/DX2 analytically ! ! A15 A(6,5,8) 119.2827 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 119.295 calculate D2E/DX2 analytically ! ! A17 A(1,6,7) 120.5608 calculate D2E/DX2 analytically ! ! A18 A(5,6,7) 120.1442 calculate D2E/DX2 analytically ! ! A19 A(2,11,12) 117.62 calculate D2E/DX2 analytically ! ! A20 A(2,11,13) 117.62 calculate D2E/DX2 analytically ! ! A21 A(12,11,13) 124.76 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(2,3,4,9) 180.0 calculate D2E/DX2 analytically ! ! D19 D(10,3,4,5) 180.0 calculate D2E/DX2 analytically ! ! D20 D(10,3,4,9) 0.0 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) 0.0 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,8) 180.0 calculate D2E/DX2 analytically ! ! D23 D(9,4,5,6) 180.0 calculate D2E/DX2 analytically ! ! D24 D(9,4,5,8) 0.0 calculate D2E/DX2 analytically ! ! D25 D(4,5,6,1) 0.0 calculate D2E/DX2 analytically ! ! D26 D(4,5,6,7) 180.0 calculate D2E/DX2 analytically ! ! D27 D(8,5,6,1) 180.0 calculate D2E/DX2 analytically ! ! D28 D(8,5,6,7) 0.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 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 1.388554 3 6 0 1.179449 0.000000 2.121344 4 6 0 2.391243 0.000000 1.447257 5 6 0 2.396317 -0.000000 0.056222 6 6 0 1.212082 -0.000000 -0.673568 7 1 0 1.240376 -0.000000 -1.754480 8 17 0 3.924113 -0.000000 -0.793220 9 1 0 3.324310 0.000000 1.993660 10 1 0 1.138900 0.000000 3.200995 11 7 0 -1.287011 0.000000 2.104121 12 8 0 -2.310957 0.000000 1.431352 13 8 0 -1.255929 0.000000 3.328914 14 1 0 -0.938464 -0.000000 -0.535328 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388554 0.000000 3 C 2.427179 1.388554 0.000000 4 C 2.795102 2.391963 1.386664 0.000000 5 C 2.396977 2.741796 2.396977 1.391044 0.000000 6 C 1.386664 2.391963 2.795102 2.426585 1.391044 7 H 2.148658 3.378934 3.876302 3.402295 2.148217 8 Cl 4.003481 4.489855 4.003481 2.714669 1.748059 9 H 3.876302 3.378934 2.148658 1.081282 2.148217 10 H 3.397567 2.140569 1.080412 2.154985 3.386842 11 N 2.466520 1.472560 2.466520 3.736445 4.214356 12 O 2.718325 2.311354 3.557953 4.702227 4.904021 13 O 3.557953 2.311354 2.718325 4.103961 4.904021 14 H 1.080412 2.140569 3.397567 3.875253 3.386842 6 7 8 9 10 6 C 0.000000 7 H 1.081282 0.000000 8 Cl 2.714669 2.850695 0.000000 9 H 3.402295 4.288512 2.850695 0.000000 10 H 3.875253 4.956513 4.869411 2.496733 0.000000 11 N 3.736445 4.612644 5.962415 4.612644 2.662363 12 O 4.103961 4.770901 6.620032 5.663253 3.877261 13 O 4.702227 5.663253 6.620032 4.770901 2.398243 14 H 2.154985 2.496733 4.869411 4.956513 4.274991 11 12 13 14 11 N 0.000000 12 O 1.225188 0.000000 13 O 1.225188 2.171135 0.000000 14 H 2.662363 2.398243 3.877261 0.000000 Stoichiometry C6H4ClNO2 Framework group C2V[C2(NCCCl),SGV(C4H4O2)] Deg. of freedom 13 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000000 -1.213590 -0.426596 2 6 0 -0.000000 -0.000000 -1.101342 3 6 0 0.000000 1.213590 -0.426596 4 6 0 0.000000 1.213293 0.960068 5 6 0 0.000000 0.000000 1.640454 6 6 0 -0.000000 -1.213293 0.960068 7 1 0 -0.000000 -2.144256 1.510048 8 17 0 0.000000 0.000000 3.388513 9 1 0 0.000000 2.144256 1.510048 10 1 0 0.000000 2.137496 -0.986675 11 7 0 -0.000000 -0.000000 -2.573902 12 8 0 -0.000000 -1.085568 -3.141905 13 8 0 0.000000 1.085568 -3.141905 14 1 0 -0.000000 -2.137496 -0.986675 --------------------------------------------------------------------- Rotational constants (GHZ): 3.9839856 0.5678823 0.4970344 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 137 symmetry adapted cartesian basis functions of A1 symmetry. There are 34 symmetry adapted cartesian basis functions of A2 symmetry. There are 52 symmetry adapted cartesian basis functions of B1 symmetry. There are 99 symmetry adapted cartesian basis functions of B2 symmetry. There are 123 symmetry adapted basis functions of A1 symmetry. There are 34 symmetry adapted basis functions of A2 symmetry. There are 52 symmetry adapted basis functions of B1 symmetry. There are 93 symmetry adapted basis functions of B2 symmetry. 302 basis functions, 469 primitive gaussians, 322 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 553.6931965214 Hartrees. NAtoms= 14 NActive= 14 NUniq= 9 SFac= 2.42D+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= 302 RedAO= T EigKep= 1.74D-06 NBF= 123 34 52 93 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 123 34 52 93 Initial guess from the checkpoint file: "/scratch/webmo-1704971/198791/Gau-1503741.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 (A1) (B2) (A1) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (B1) (B2) (A2) (A1) (B2) (A2) (B1) Virtual (B1) (A2) (B1) (A1) (A1) (B2) (A1) (A1) (B1) (B2) (A1) (B1) (A2) (A1) (B2) (A1) (B1) (B1) (B2) (A1) (A2) (A1) (B2) (B1) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (B1) (B2) (A1) (A1) (B2) (B2) (A1) (A2) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (A1) (A2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (B1) (A2) (B2) (A1) (B2) (B1) (A2) (A1) (B2) (A2) (B2) (A1) (B1) (A1) (B2) (B1) (A1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B2) (A1) (A1) (A1) (B1) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (A2) (A1) (A2) (B2) (B1) (A1) (A2) (B1) (A1) (B2) (B2) (A1) (A1) (B1) (B2) (B1) (A1) (A1) (A2) (A1) (B2) (B2) (B1) (B2) (A1) (B2) (A1) (A2) (B2) (A1) (A2) (B2) (A1) (B1) (A1) (A1) (B2) (A1) (A2) (B2) (B1) (A1) (B2) (A1) (B2) (A2) (B1) (A1) (B1) (B2) (A2) (B1) (A1) (B2) (A2) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (B2) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (B1) (A1) (A2) (B2) (A2) (B2) (A1) (A2) (B2) (B1) (B1) (A1) (B2) (A2) (A1) (A2) (A1) (B1) (B2) (B1) (B2) (A1) (A1) (A1) (B2) (A1) (A2) (B1) (B2) (B1) (A2) (A1) (B1) (B2) (A2) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A2) (B1) (A2) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A2) (B1) (A1) (B2) (A2) (B1) (B2) (A1) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (A1) (B2) (A1) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -896.510882206 A.U. after 1 cycles NFock= 1 Conv=0.10D-08 -V/T= 2.0030 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 302 NBasis= 302 NAE= 40 NBE= 40 NFC= 0 NFV= 0 NROrb= 302 NOA= 40 NOB= 40 NVA= 262 NVB= 262 **** Warning!!: The largest alpha MO coefficient is 0.17884942D+03 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. CalDSu exits because no D1Ps are significant. There are 30 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 30. 30 vectors produced by pass 0 Test12= 3.49D-14 3.33D-09 XBig12= 2.08D+02 1.08D+01. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 3.49D-14 3.33D-09 XBig12= 1.15D+02 4.61D+00. 30 vectors produced by pass 2 Test12= 3.49D-14 3.33D-09 XBig12= 4.14D+00 3.06D-01. 30 vectors produced by pass 3 Test12= 3.49D-14 3.33D-09 XBig12= 8.28D-02 6.13D-02. 30 vectors produced by pass 4 Test12= 3.49D-14 3.33D-09 XBig12= 7.96D-04 7.15D-03. 30 vectors produced by pass 5 Test12= 3.49D-14 3.33D-09 XBig12= 3.25D-06 3.06D-04. 26 vectors produced by pass 6 Test12= 3.49D-14 3.33D-09 XBig12= 7.42D-09 1.19D-05. 5 vectors produced by pass 7 Test12= 3.49D-14 3.33D-09 XBig12= 1.29D-11 4.47D-07. 2 vectors produced by pass 8 Test12= 3.49D-14 3.33D-09 XBig12= 2.63D-14 1.93D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 213 with 30 vectors. Isotropic polarizability for W= 0.000000 102.63 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 (A1) (B2) (A1) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (B1) (B2) (A2) (A1) (B2) (A2) (B1) Virtual (B1) (A2) (B1) (A1) (A1) (B2) (A1) (A1) (B1) (B2) (A1) (B1) (A2) (A1) (B2) (A1) (B1) (B1) (B2) (A1) (A2) (A1) (B2) (B1) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (B1) (B2) (A1) (A1) (B2) (B2) (A1) (A2) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (A1) (A2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (B1) (A2) (B2) (A1) (B2) (B1) (A2) (A1) (B2) (A2) (B2) (A1) (B1) (A1) (B2) (B1) (A1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B2) (A1) (A1) (A1) (B1) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (A2) (A1) (A2) (B2) (B1) (A1) (A2) (B1) (A1) (B2) (B2) (A1) (A1) (B1) (B2) (B1) (A1) (A1) (A2) (A1) (B2) (B2) (B1) (B2) (A1) (B2) (A1) (A2) (B2) (A1) (A2) (B2) (A1) (B1) (A1) (A1) (B2) (A1) (A2) (B2) (B1) (A1) (B2) (A1) (B2) (A2) (B1) (A1) (B1) (B2) (A2) (B1) (A1) (B2) (A2) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (B2) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (B1) (A1) (A2) (B2) (A2) (B2) (A1) (A2) (B2) (B1) (B1) (A1) (B2) (A2) (A1) (A2) (A1) (B1) (B2) (B1) (B2) (A1) (A1) (A1) (B2) (A1) (A2) (B1) (B2) (B1) (A2) (A1) (B1) (B2) (A2) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A2) (B1) (A2) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A2) (B1) (A1) (B2) (A2) (B1) (B2) (A1) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (A1) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -101.58090 -19.17218 -19.17215 -14.56748 -10.27481 Alpha occ. eigenvalues -- -10.25634 -10.22393 -10.22390 -10.22078 -10.22077 Alpha occ. eigenvalues -- -9.49520 -7.25975 -7.25022 -7.24964 -1.24812 Alpha occ. eigenvalues -- -1.07501 -0.93308 -0.88644 -0.81121 -0.80159 Alpha occ. eigenvalues -- -0.70965 -0.66392 -0.61831 -0.58354 -0.55365 Alpha occ. eigenvalues -- -0.53872 -0.52029 -0.50701 -0.49070 -0.47426 Alpha occ. eigenvalues -- -0.43366 -0.42453 -0.40226 -0.36984 -0.34310 Alpha occ. eigenvalues -- -0.33352 -0.33093 -0.31352 -0.30404 -0.28775 Alpha virt. eigenvalues -- -0.11289 -0.05760 -0.02989 -0.01513 -0.00297 Alpha virt. eigenvalues -- 0.01224 0.02103 0.03141 0.04310 0.04845 Alpha virt. eigenvalues -- 0.05763 0.06894 0.07264 0.07357 0.08530 Alpha virt. eigenvalues -- 0.10062 0.11280 0.11349 0.11771 0.12245 Alpha virt. eigenvalues -- 0.12416 0.13127 0.13134 0.13503 0.15316 Alpha virt. eigenvalues -- 0.15943 0.17463 0.17563 0.17809 0.18334 Alpha virt. eigenvalues -- 0.19095 0.19152 0.19473 0.20003 0.20271 Alpha virt. eigenvalues -- 0.21472 0.22066 0.23349 0.23727 0.24054 Alpha virt. eigenvalues -- 0.24315 0.25550 0.26913 0.27142 0.27691 Alpha virt. eigenvalues -- 0.28221 0.29646 0.30528 0.30553 0.32378 Alpha virt. eigenvalues -- 0.34700 0.37950 0.39683 0.40004 0.40114 Alpha virt. eigenvalues -- 0.40637 0.41814 0.41910 0.42928 0.43688 Alpha virt. eigenvalues -- 0.45700 0.46010 0.47966 0.48845 0.48955 Alpha virt. eigenvalues -- 0.49832 0.50141 0.50174 0.53920 0.54318 Alpha virt. eigenvalues -- 0.56068 0.56970 0.57100 0.58683 0.60887 Alpha virt. eigenvalues -- 0.61019 0.63223 0.63284 0.63805 0.65563 Alpha virt. eigenvalues -- 0.66995 0.67005 0.69235 0.72120 0.74362 Alpha virt. eigenvalues -- 0.74973 0.76147 0.77451 0.77725 0.78568 Alpha virt. eigenvalues -- 0.78859 0.79244 0.80324 0.82367 0.83274 Alpha virt. eigenvalues -- 0.85648 0.85806 0.89999 0.91254 0.91956 Alpha virt. eigenvalues -- 0.97297 0.99043 1.00466 1.02516 1.06075 Alpha virt. eigenvalues -- 1.06261 1.08002 1.11182 1.11485 1.12058 Alpha virt. eigenvalues -- 1.14436 1.14642 1.16307 1.17281 1.18927 Alpha virt. eigenvalues -- 1.20446 1.22166 1.24044 1.24122 1.26741 Alpha virt. eigenvalues -- 1.27029 1.28226 1.29256 1.31319 1.33494 Alpha virt. eigenvalues -- 1.34211 1.36010 1.47476 1.48317 1.50569 Alpha virt. eigenvalues -- 1.50751 1.54588 1.59056 1.60611 1.61076 Alpha virt. eigenvalues -- 1.61858 1.63596 1.69972 1.71112 1.73608 Alpha virt. eigenvalues -- 1.74520 1.74749 1.78555 1.83261 1.84098 Alpha virt. eigenvalues -- 1.86418 1.88003 1.96099 2.01566 2.02461 Alpha virt. eigenvalues -- 2.14576 2.17264 2.25769 2.26683 2.28994 Alpha virt. eigenvalues -- 2.32597 2.33931 2.36194 2.38029 2.45861 Alpha virt. eigenvalues -- 2.46566 2.48848 2.52030 2.53552 2.56708 Alpha virt. eigenvalues -- 2.58621 2.59652 2.62914 2.68496 2.69730 Alpha virt. eigenvalues -- 2.72192 2.74901 2.76846 2.77294 2.79957 Alpha virt. eigenvalues -- 2.81226 2.81748 2.82484 2.84170 2.95082 Alpha virt. eigenvalues -- 2.99290 3.02373 3.04138 3.07314 3.08541 Alpha virt. eigenvalues -- 3.08714 3.17765 3.24617 3.24811 3.25221 Alpha virt. eigenvalues -- 3.28982 3.32836 3.33333 3.36556 3.38708 Alpha virt. eigenvalues -- 3.39351 3.42386 3.46925 3.50305 3.52186 Alpha virt. eigenvalues -- 3.53021 3.55396 3.55424 3.55793 3.56136 Alpha virt. eigenvalues -- 3.61292 3.61729 3.71932 3.72102 3.78114 Alpha virt. eigenvalues -- 3.79608 3.79817 3.83637 3.86287 3.90856 Alpha virt. eigenvalues -- 3.92346 3.99510 4.00185 4.06123 4.26485 Alpha virt. eigenvalues -- 4.40953 4.46161 4.50451 4.62750 4.74655 Alpha virt. eigenvalues -- 4.78238 4.80511 4.81934 4.99882 5.01398 Alpha virt. eigenvalues -- 5.02904 5.04087 5.09582 5.26147 5.47169 Alpha virt. eigenvalues -- 5.50697 5.98465 6.32804 6.71173 6.73060 Alpha virt. eigenvalues -- 6.80380 6.82929 6.91206 6.94894 7.03433 Alpha virt. eigenvalues -- 7.16120 7.25033 7.28328 9.86585 23.57366 Alpha virt. eigenvalues -- 23.96390 23.97728 24.02653 24.09176 24.10878 Alpha virt. eigenvalues -- 25.85255 26.25652 27.33458 35.54834 49.93618 Alpha virt. eigenvalues -- 50.04896 215.86518 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 10.478954 -0.279364 -1.687504 -2.767847 -0.588787 0.437586 2 C -0.279364 9.902919 -0.279364 -0.375599 -2.375416 -0.375599 3 C -1.687504 -0.279364 10.478954 0.437586 -0.588787 -2.767847 4 C -2.767847 -0.375599 0.437586 13.640986 -1.018214 -3.995193 5 C -0.588787 -2.375416 -0.588787 -1.018214 11.247296 -1.018214 6 C 0.437586 -0.375599 -2.767847 -3.995193 -1.018214 13.640986 7 H -0.031216 0.017850 0.012276 0.010754 -0.039104 0.369919 8 Cl 0.029886 0.043133 0.029886 0.463899 -1.023534 0.463899 9 H 0.012276 0.017850 -0.031216 0.369919 -0.039104 0.010754 10 H 0.010210 -0.106331 0.512574 -0.105836 0.049250 -0.007041 11 N -0.070160 0.097660 -0.070160 0.032323 -0.035469 0.032323 12 O 0.311171 -0.469398 -0.028592 0.001310 0.035454 0.104311 13 O -0.028592 -0.469398 0.311171 0.104311 0.035454 0.001310 14 H 0.512574 -0.106331 0.010210 -0.007041 0.049250 -0.105836 7 8 9 10 11 12 1 C -0.031216 0.029886 0.012276 0.010210 -0.070160 0.311171 2 C 0.017850 0.043133 0.017850 -0.106331 0.097660 -0.469398 3 C 0.012276 0.029886 -0.031216 0.512574 -0.070160 -0.028592 4 C 0.010754 0.463899 0.369919 -0.105836 0.032323 0.001310 5 C -0.039104 -1.023534 -0.039104 0.049250 -0.035469 0.035454 6 C 0.369919 0.463899 0.010754 -0.007041 0.032323 0.104311 7 H 0.542986 -0.006775 -0.000094 0.000056 -0.000393 0.000152 8 Cl -0.006775 17.011974 -0.006775 -0.000318 0.000822 0.000627 9 H -0.000094 -0.006775 0.542986 -0.004122 -0.000393 0.000019 10 H 0.000056 -0.000318 -0.004122 0.510115 -0.008563 0.000378 11 N -0.000393 0.000822 -0.000393 -0.008563 6.225127 0.422855 12 O 0.000152 0.000627 0.000019 0.000378 0.422855 7.825411 13 O 0.000019 0.000627 0.000152 0.003822 0.422855 -0.054296 14 H -0.004122 -0.000318 0.000056 -0.000255 -0.008563 0.003822 13 14 1 C -0.028592 0.512574 2 C -0.469398 -0.106331 3 C 0.311171 0.010210 4 C 0.104311 -0.007041 5 C 0.035454 0.049250 6 C 0.001310 -0.105836 7 H 0.000019 -0.004122 8 Cl 0.000627 -0.000318 9 H 0.000152 0.000056 10 H 0.003822 -0.000255 11 N 0.422855 -0.008563 12 O -0.054296 0.003822 13 O 7.825411 0.000378 14 H 0.000378 0.510115 Mulliken charges: 1 1 C -0.339188 2 C 0.757389 3 C -0.339188 4 C -0.791357 5 C 1.309925 6 C -0.791357 7 H 0.127694 8 Cl -0.007032 9 H 0.127694 10 H 0.146063 11 N -0.040261 12 O -0.153222 13 O -0.153222 14 H 0.146063 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.193125 2 C 0.757389 3 C -0.193125 4 C -0.663663 5 C 1.309925 6 C -0.663663 8 Cl -0.007032 11 N -0.040261 12 O -0.153222 13 O -0.153222 APT charges: 1 1 C 0.051481 2 C -0.187551 3 C 0.051481 4 C -0.192357 5 C 0.535736 6 C -0.192357 7 H 0.069653 8 Cl -0.347641 9 H 0.069653 10 H 0.103862 11 N 1.296005 12 O -0.680913 13 O -0.680913 14 H 0.103862 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.155343 2 C -0.187551 3 C 0.155343 4 C -0.122705 5 C 0.535736 6 C -0.122705 8 Cl -0.347641 11 N 1.296005 12 O -0.680913 13 O -0.680913 Electronic spatial extent (au): = 1991.6296 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= -0.0000 Z= 3.2980 Tot= 3.2980 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.7316 YY= -58.7121 ZZ= -80.6692 XY= -0.0000 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.3060 YY= 9.3255 ZZ= -12.6315 XY= -0.0000 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= -0.0000 ZZZ= 47.7811 XYY= -0.0000 XXY= -0.0000 XXZ= -8.1390 XZZ= -0.0000 YZZ= -0.0000 YYZ= 7.5680 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -69.2433 YYYY= -358.1221 ZZZZ= -2232.1592 XXXY= -0.0000 XXXZ= 0.0000 YYYX= -0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -83.3157 XXZZ= -347.4333 YYZZ= -427.0114 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= -0.0000 N-N= 5.536931965214D+02 E-N=-3.220006701416D+03 KE= 8.938119859549D+02 Symmetry A1 KE= 6.336429666614D+02 Symmetry A2 KE= 7.172314293246D+00 Symmetry B1 KE= 5.397253233098D+01 Symmetry B2 KE= 1.990241726693D+02 Exact polarizability: 53.633 0.000 101.350 -0.000 0.000 152.917 Approx polarizability: 85.768 0.000 195.740 0.000 0.000 229.244 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 --- -8.2791 -3.4763 -3.0967 -0.0016 0.0006 0.0016 Low frequencies --- 56.3142 91.9773 196.3627 Diagonal vibrational polarizability: 14.9972988 5.7009910 14.2494012 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A2 B1 B2 Frequencies -- 56.3105 91.9773 196.3627 Red. masses -- 7.9938 11.0808 12.2234 Frc consts -- 0.0149 0.0552 0.2777 IR Inten -- 0.0000 3.2979 2.9982 Atom AN X Y Z X Y Z X Y Z 1 6 -0.19 -0.00 -0.00 -0.31 0.00 -0.00 -0.00 -0.27 0.02 2 6 0.00 -0.00 0.00 -0.24 0.00 0.00 0.00 -0.27 0.00 3 6 0.19 -0.00 -0.00 -0.31 0.00 0.00 -0.00 -0.27 -0.02 4 6 0.21 0.00 -0.00 -0.28 0.00 0.00 -0.00 -0.22 -0.05 5 6 0.00 0.00 -0.00 -0.17 0.00 0.00 -0.00 -0.17 0.00 6 6 -0.21 0.00 0.00 -0.28 0.00 -0.00 -0.00 -0.22 0.05 7 1 -0.38 0.00 0.00 -0.26 0.00 -0.00 -0.00 -0.20 0.08 8 17 -0.00 -0.00 -0.00 0.29 -0.00 0.00 0.00 0.29 0.00 9 1 0.38 0.00 0.00 -0.26 0.00 0.00 -0.00 -0.20 -0.08 10 1 0.32 -0.00 -0.00 -0.30 0.00 0.00 0.00 -0.29 -0.05 11 7 -0.00 -0.00 0.00 0.10 -0.00 -0.00 0.00 0.05 0.00 12 8 0.42 0.00 0.00 0.27 -0.00 0.00 0.00 0.22 -0.32 13 8 -0.42 -0.00 0.00 0.27 -0.00 -0.00 0.00 0.22 0.32 14 1 -0.32 -0.00 0.00 -0.30 0.00 -0.00 -0.00 -0.29 0.05 4 5 6 B1 A1 B2 Frequencies -- 274.8175 313.8499 331.0960 Red. masses -- 7.3604 19.0292 5.9869 Frc consts -- 0.3275 1.1044 0.3867 IR Inten -- 1.0672 0.5421 0.0023 Atom AN X Y Z X Y Z X Y Z 1 6 0.19 0.00 0.00 -0.00 0.08 0.01 -0.00 -0.06 0.14 2 6 0.41 -0.00 -0.00 -0.00 0.00 -0.19 -0.00 -0.15 -0.00 3 6 0.19 -0.00 -0.00 -0.00 -0.08 0.01 -0.00 -0.06 -0.14 4 6 -0.26 0.00 -0.00 0.00 -0.08 0.08 0.00 0.22 -0.13 5 6 -0.34 0.00 0.00 0.00 -0.00 0.27 0.00 0.28 0.00 6 6 -0.26 0.00 0.00 0.00 0.08 0.08 0.00 0.22 0.13 7 1 -0.40 0.00 0.00 0.00 0.00 -0.05 0.00 0.32 0.30 8 17 0.11 -0.00 0.00 -0.00 0.00 0.49 -0.00 -0.15 0.00 9 1 -0.40 0.00 -0.00 0.00 -0.00 -0.05 0.00 0.32 -0.30 10 1 0.26 -0.00 -0.00 -0.00 0.00 0.13 -0.00 -0.17 -0.30 11 7 0.11 -0.00 -0.00 -0.00 0.00 -0.40 -0.00 -0.08 -0.00 12 8 -0.13 0.00 -0.00 0.00 0.03 -0.46 0.00 0.03 -0.20 13 8 -0.13 -0.00 0.00 0.00 -0.03 -0.46 0.00 0.03 0.20 14 1 0.26 -0.00 0.00 -0.00 -0.00 0.13 -0.00 -0.17 0.30 7 8 9 A2 B1 B2 Frequencies -- 424.1144 485.4156 532.5297 Red. masses -- 2.9577 3.0979 7.4082 Frc consts -- 0.3135 0.4301 1.2378 IR Inten -- 0.0000 9.4966 1.5735 Atom AN X Y Z X Y Z X Y Z 1 6 0.21 -0.00 0.00 -0.12 0.00 -0.00 -0.00 -0.23 0.09 2 6 -0.00 -0.00 -0.00 0.25 0.00 0.00 0.00 -0.17 -0.00 3 6 -0.21 0.00 0.00 -0.12 0.00 0.00 -0.00 -0.23 -0.09 4 6 0.21 -0.00 0.00 -0.04 0.00 0.00 -0.00 -0.00 -0.10 5 6 -0.00 -0.00 -0.00 0.28 -0.00 0.00 0.00 0.08 -0.00 6 6 -0.21 -0.00 0.00 -0.04 0.00 -0.00 -0.00 -0.00 0.10 7 1 -0.44 0.00 0.00 -0.39 0.00 -0.00 -0.00 0.09 0.26 8 17 0.00 0.00 -0.00 -0.02 0.00 -0.00 -0.00 -0.02 0.00 9 1 0.44 0.00 0.00 -0.39 -0.00 0.00 -0.00 0.09 -0.26 10 1 -0.47 0.00 0.00 -0.51 0.00 0.00 -0.00 -0.34 -0.26 11 7 0.00 0.00 -0.00 0.10 -0.00 -0.00 0.00 0.26 0.00 12 8 -0.01 0.00 -0.00 -0.04 -0.00 -0.00 -0.00 0.14 0.31 13 8 0.01 0.00 -0.00 -0.04 -0.00 0.00 -0.00 0.14 -0.31 14 1 0.47 -0.00 0.00 -0.51 0.00 -0.00 -0.00 -0.34 0.26 10 11 12 A1 B2 B1 Frequencies -- 533.2336 641.0802 702.1507 Red. masses -- 9.0595 7.1615 3.6827 Frc consts -- 1.5177 1.7341 1.0697 IR Inten -- 21.9831 0.7118 8.7836 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.28 0.00 -0.21 -0.29 0.17 -0.00 -0.00 2 6 0.00 0.00 -0.18 0.00 -0.12 0.00 -0.13 -0.00 -0.00 3 6 -0.00 -0.00 -0.28 0.00 -0.21 0.29 0.17 -0.00 0.00 4 6 0.00 -0.03 -0.27 0.00 0.21 0.30 -0.14 0.00 0.00 5 6 0.00 -0.00 -0.12 -0.00 0.12 -0.00 0.24 -0.00 0.00 6 6 -0.00 0.03 -0.27 0.00 0.21 -0.30 -0.14 0.00 -0.00 7 1 -0.00 -0.03 -0.36 0.00 0.27 -0.20 -0.60 0.00 -0.00 8 17 0.00 0.00 0.26 0.00 0.03 0.00 -0.00 0.00 0.00 9 1 0.00 0.03 -0.36 0.00 0.27 0.20 -0.60 -0.00 0.00 10 1 -0.00 -0.03 -0.31 0.00 -0.27 0.19 0.15 -0.00 0.00 11 7 0.00 -0.00 0.10 0.00 -0.01 0.00 -0.21 -0.00 -0.00 12 8 -0.00 -0.07 0.23 -0.00 -0.03 -0.00 0.06 -0.00 -0.00 13 8 0.00 0.07 0.23 -0.00 -0.03 0.00 0.06 0.00 0.00 14 1 -0.00 0.03 -0.31 0.00 -0.27 -0.19 0.15 -0.00 0.00 13 14 15 A1 B1 A2 Frequencies -- 743.7126 766.5934 837.0179 Red. masses -- 7.7559 4.4982 1.2440 Frc consts -- 2.5275 1.5575 0.5135 IR Inten -- 2.2160 29.0819 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.28 -0.04 0.01 0.00 0.00 -0.07 -0.00 -0.00 2 6 -0.00 -0.00 0.29 -0.23 0.00 -0.00 -0.00 -0.00 -0.00 3 6 -0.00 0.28 -0.04 0.01 -0.00 -0.00 0.07 0.00 0.00 4 6 -0.00 0.27 -0.02 -0.11 -0.00 -0.00 0.08 0.00 0.00 5 6 0.00 -0.00 -0.28 0.19 -0.00 0.00 0.00 0.00 -0.00 6 6 -0.00 -0.27 -0.02 -0.11 0.00 0.00 -0.08 -0.00 0.00 7 1 -0.00 -0.13 0.24 0.12 -0.00 -0.00 0.53 0.00 0.00 8 17 0.00 -0.00 0.10 -0.01 -0.00 -0.00 0.00 -0.00 0.00 9 1 -0.00 0.13 0.24 0.12 -0.00 -0.00 -0.53 -0.00 0.00 10 1 0.00 0.08 -0.37 0.59 -0.00 0.00 -0.46 0.00 0.00 11 7 0.00 0.00 0.12 0.38 -0.00 -0.00 0.00 0.00 -0.00 12 8 -0.00 0.16 -0.11 -0.11 -0.00 -0.00 0.00 -0.00 0.00 13 8 -0.00 -0.16 -0.11 -0.11 0.00 0.00 -0.00 0.00 0.00 14 1 -0.00 -0.08 -0.37 0.59 0.00 0.00 0.46 -0.00 0.00 16 17 18 A1 B1 B1 Frequencies -- 866.5500 871.7024 985.8166 Red. masses -- 10.5737 1.7996 1.3589 Frc consts -- 4.6780 0.8057 0.7781 IR Inten -- 59.7336 34.5673 0.2246 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.16 -0.04 -0.06 0.00 -0.00 -0.09 0.00 0.00 2 6 -0.00 -0.00 0.03 0.13 0.00 0.00 0.05 0.00 0.00 3 6 0.00 -0.16 -0.04 -0.06 0.00 -0.00 -0.09 -0.00 0.00 4 6 0.00 -0.22 -0.11 -0.10 -0.00 -0.00 0.08 -0.00 -0.00 5 6 -0.00 -0.00 0.14 0.10 -0.00 0.00 -0.02 -0.00 -0.00 6 6 -0.00 0.22 -0.11 -0.10 0.00 -0.00 0.08 0.00 -0.00 7 1 -0.00 0.10 -0.33 0.56 -0.00 -0.00 -0.42 0.00 -0.00 8 17 0.00 0.00 -0.02 -0.01 -0.00 -0.00 0.00 -0.00 0.00 9 1 -0.00 -0.10 -0.33 0.56 0.00 -0.00 -0.42 -0.00 0.00 10 1 -0.00 -0.16 -0.01 0.38 -0.00 -0.00 0.55 -0.00 -0.00 11 7 0.00 -0.00 0.40 -0.11 -0.00 0.00 -0.03 0.00 -0.00 12 8 -0.00 0.41 -0.09 0.03 0.00 -0.00 0.01 -0.00 -0.00 13 8 0.00 -0.41 -0.09 0.03 -0.00 -0.00 0.01 0.00 -0.00 14 1 0.00 0.16 -0.01 0.38 0.00 0.00 0.55 0.00 0.00 19 20 21 A2 A1 A1 Frequencies -- 989.3046 1033.2126 1101.2780 Red. masses -- 1.3567 3.1277 3.8219 Frc consts -- 0.7824 1.9672 2.7310 IR Inten -- 0.0000 19.4845 80.0912 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.00 -0.00 0.00 0.23 0.05 -0.00 -0.10 -0.11 2 6 -0.00 0.00 0.00 -0.00 0.00 -0.04 -0.00 0.00 -0.02 3 6 -0.09 -0.00 -0.00 -0.00 -0.23 0.05 -0.00 0.10 -0.11 4 6 0.08 -0.00 -0.00 0.00 0.19 0.03 0.00 0.11 0.03 5 6 0.00 0.00 0.00 -0.00 0.00 -0.09 0.00 -0.00 0.42 6 6 -0.08 0.00 -0.00 -0.00 -0.19 0.03 -0.00 -0.11 0.03 7 1 0.46 0.00 0.00 0.00 -0.34 -0.22 -0.00 -0.35 -0.34 8 17 0.00 -0.00 -0.00 0.00 0.00 0.01 -0.00 0.00 -0.05 9 1 -0.46 -0.00 0.00 -0.00 0.34 -0.22 -0.00 0.35 -0.34 10 1 0.52 -0.00 -0.00 -0.00 -0.42 -0.25 0.00 -0.04 -0.37 11 7 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.01 12 8 0.00 -0.00 0.00 0.00 0.01 0.00 0.00 -0.00 0.00 13 8 -0.00 0.00 0.00 -0.00 -0.01 0.00 -0.00 0.00 0.00 14 1 -0.52 0.00 -0.00 -0.00 0.42 -0.25 0.00 0.04 -0.37 22 23 24 A1 B2 A1 Frequencies -- 1121.2249 1125.2701 1196.6337 Red. masses -- 3.2505 1.2872 1.2632 Frc consts -- 2.4076 0.9603 1.0658 IR Inten -- 33.7486 7.2690 5.8699 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.04 0.00 -0.00 -0.03 -0.07 -0.00 0.01 -0.05 2 6 -0.00 -0.00 0.37 0.00 0.03 0.00 -0.00 0.00 -0.08 3 6 0.00 -0.04 0.00 -0.00 -0.03 0.07 0.00 -0.01 -0.05 4 6 -0.00 -0.11 -0.07 -0.00 -0.03 -0.07 -0.00 -0.01 0.07 5 6 -0.00 -0.00 0.03 0.00 0.04 0.00 0.00 0.00 0.01 6 6 -0.00 0.11 -0.07 0.00 -0.03 0.07 0.00 0.01 0.07 7 1 -0.00 0.10 -0.12 -0.00 0.17 0.42 -0.00 0.25 0.48 8 17 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 9 1 0.00 -0.10 -0.12 -0.00 0.17 -0.42 0.00 -0.25 0.48 10 1 -0.00 -0.36 -0.50 0.00 0.21 0.49 -0.00 -0.21 -0.39 11 7 0.00 0.00 -0.06 -0.00 0.01 -0.00 0.00 0.00 -0.00 12 8 -0.00 -0.08 -0.03 0.00 -0.01 -0.00 -0.00 0.02 0.01 13 8 0.00 0.08 -0.03 -0.00 -0.01 0.00 0.00 -0.02 0.01 14 1 0.00 0.36 -0.50 0.00 0.21 -0.49 0.00 0.21 -0.39 25 26 27 B2 B2 A1 Frequencies -- 1314.7942 1339.5418 1366.8688 Red. masses -- 1.7148 3.4488 13.8766 Frc consts -- 1.7465 3.6461 15.2752 IR Inten -- 4.1348 12.5202 378.5868 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.05 0.09 0.00 -0.07 0.08 0.00 0.00 0.03 2 6 0.00 -0.01 0.00 -0.00 0.29 0.00 -0.00 -0.00 -0.15 3 6 -0.00 -0.05 -0.09 0.00 -0.07 -0.08 -0.00 -0.00 0.03 4 6 -0.00 -0.04 0.03 -0.00 -0.13 0.16 0.00 0.01 -0.01 5 6 0.00 0.19 -0.00 0.00 0.16 -0.00 0.00 -0.00 -0.00 6 6 -0.00 -0.04 -0.03 -0.00 -0.13 -0.16 -0.00 -0.01 -0.01 7 1 0.00 -0.27 -0.42 -0.00 0.22 0.46 0.00 0.07 0.12 8 17 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 9 1 0.00 -0.27 0.42 0.00 0.22 -0.46 -0.00 -0.07 0.12 10 1 0.00 0.24 0.40 -0.00 -0.20 -0.30 0.00 -0.08 -0.09 11 7 -0.00 0.01 0.00 0.00 0.01 0.00 0.00 -0.00 0.72 12 8 0.00 -0.00 -0.00 -0.00 -0.02 -0.03 -0.00 -0.35 -0.27 13 8 0.00 -0.00 0.00 0.00 -0.02 0.03 -0.00 0.35 -0.27 14 1 0.00 0.24 -0.40 -0.00 -0.20 0.30 -0.00 0.08 -0.09 28 29 30 B2 A1 B2 Frequencies -- 1431.8031 1511.8264 1565.4257 Red. masses -- 3.1341 2.1800 12.4266 Frc consts -- 3.7856 2.9356 17.9419 IR Inten -- 0.8322 45.6378 225.2045 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.18 0.00 0.10 -0.08 -0.00 -0.12 0.10 2 6 -0.00 -0.16 -0.00 -0.00 0.00 0.12 0.00 0.14 -0.00 3 6 -0.00 0.03 -0.18 -0.00 -0.10 -0.08 -0.00 -0.12 -0.10 4 6 0.00 0.05 0.17 0.00 0.11 -0.10 0.00 0.14 -0.04 5 6 -0.00 -0.18 -0.00 0.00 -0.00 0.12 -0.00 -0.25 -0.00 6 6 -0.00 0.05 -0.17 -0.00 -0.11 -0.10 0.00 0.14 0.04 7 1 -0.00 0.35 0.30 -0.00 0.21 0.45 0.00 0.04 -0.16 8 17 0.00 0.01 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 9 1 -0.00 0.35 -0.30 -0.00 -0.21 0.45 0.00 0.04 0.16 10 1 0.00 0.33 0.29 0.00 0.17 0.41 0.00 0.06 0.18 11 7 -0.00 -0.04 0.00 -0.00 0.00 0.00 -0.00 0.70 0.00 12 8 -0.00 0.03 0.02 -0.00 -0.01 -0.01 0.00 -0.29 -0.14 13 8 -0.00 0.03 -0.02 0.00 0.01 -0.01 0.00 -0.29 0.14 14 1 0.00 0.33 -0.29 -0.00 -0.17 0.41 0.00 0.06 -0.18 31 32 33 A1 B2 A1 Frequencies -- 1619.1436 1638.0621 3203.2645 Red. masses -- 5.6815 8.0750 1.0907 Frc consts -- 8.7757 12.7659 6.5941 IR Inten -- 65.1990 51.1840 0.0206 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.09 0.30 -0.00 -0.24 0.09 -0.00 0.02 0.01 2 6 -0.00 0.00 -0.17 0.00 0.46 0.00 -0.00 -0.00 0.00 3 6 0.00 0.09 0.30 0.00 -0.24 -0.09 -0.00 -0.02 0.01 4 6 0.00 0.06 -0.29 0.00 0.20 -0.10 -0.00 0.05 0.03 5 6 0.00 -0.00 0.15 -0.00 -0.30 -0.00 -0.00 -0.00 0.00 6 6 -0.00 -0.06 -0.29 0.00 0.20 0.10 -0.00 -0.05 0.03 7 1 0.00 0.26 0.24 -0.00 -0.02 -0.31 0.00 0.58 -0.34 8 17 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 9 1 -0.00 -0.26 0.24 0.00 -0.02 0.31 0.00 -0.58 -0.34 10 1 -0.00 -0.28 -0.29 -0.00 -0.05 0.29 0.00 0.20 -0.11 11 7 0.00 -0.00 -0.04 0.00 -0.27 0.00 -0.00 -0.00 0.00 12 8 0.00 0.02 0.02 -0.00 0.09 0.03 0.00 -0.00 0.00 13 8 -0.00 -0.02 0.02 -0.00 0.09 -0.03 -0.00 0.00 0.00 14 1 0.00 0.28 -0.29 0.00 -0.05 -0.29 0.00 -0.20 -0.11 34 35 36 B2 B2 A1 Frequencies -- 3203.7228 3223.0947 3223.4780 Red. masses -- 1.0906 1.0928 1.0939 Frc consts -- 6.5949 6.6884 6.6972 IR Inten -- 0.3701 2.6900 4.3448 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.01 0.01 0.00 -0.05 -0.03 -0.00 0.05 0.03 2 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 3 6 0.00 0.01 -0.01 -0.00 -0.05 0.03 -0.00 -0.05 0.03 4 6 0.00 -0.05 -0.03 -0.00 -0.01 -0.01 0.00 -0.02 -0.01 5 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 6 6 -0.00 -0.05 0.03 0.00 -0.01 0.01 -0.00 0.02 -0.01 7 1 0.00 0.59 -0.34 0.00 0.16 -0.10 -0.00 -0.19 0.12 8 17 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 9 1 -0.00 0.59 0.34 -0.00 0.16 0.10 -0.00 0.19 0.12 10 1 -0.00 -0.16 0.09 0.00 0.58 -0.35 0.00 0.57 -0.34 11 7 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 12 8 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 13 8 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 14 1 0.00 -0.16 -0.09 -0.00 0.58 0.35 0.00 -0.57 -0.34 ------------------- - 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 17 and mass 34.96885 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 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: 156.99306 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 452.998930 3178.019983 3631.018912 X -0.000000 0.000000 1.000000 Y 0.000000 1.000000 -0.000000 Z 1.000000 -0.000000 0.000000 This molecule is an asymmetric top. Rotational symmetry number 2. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.19120 0.02725 0.02385 Rotational constants (GHZ): 3.98399 0.56788 0.49703 Zero-point vibrational energy 244410.7 (Joules/Mol) 58.41556 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 81.02 132.33 282.52 395.40 451.56 (Kelvin) 476.37 610.21 698.40 766.19 767.20 922.37 1010.24 1070.04 1102.96 1204.28 1246.77 1254.19 1418.37 1423.39 1486.56 1584.49 1613.19 1619.01 1721.69 1891.70 1927.30 1966.62 2060.05 2175.18 2252.30 2329.59 2356.81 4608.78 4609.44 4637.31 4637.87 Zero-point correction= 0.093091 (Hartree/Particle) Thermal correction to Energy= 0.101095 Thermal correction to Enthalpy= 0.102039 Thermal correction to Gibbs Free Energy= 0.059620 Sum of electronic and zero-point Energies= -896.417791 Sum of electronic and thermal Energies= -896.409787 Sum of electronic and thermal Enthalpies= -896.408843 Sum of electronic and thermal Free Energies= -896.451262 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 63.438 29.519 89.279 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.062 Rotational 0.889 2.981 28.659 Vibrational 61.661 23.558 19.557 Vibration 1 0.596 1.975 4.582 Vibration 2 0.602 1.955 3.618 Vibration 3 0.636 1.845 2.167 Vibration 4 0.677 1.720 1.566 Vibration 5 0.702 1.647 1.342 Vibration 6 0.713 1.613 1.255 Vibration 7 0.786 1.418 0.878 Vibration 8 0.841 1.282 0.696 Vibration 9 0.888 1.178 0.582 Vibration 10 0.888 1.176 0.580 Q Log10(Q) Ln(Q) Total Bot 0.377222D-27 -27.423402 -63.144718 Total V=0 0.248602D+16 15.395505 35.449459 Vib (Bot) 0.119225D-40 -40.923634 -94.230149 Vib (Bot) 1 0.366874D+01 0.564517 1.299848 Vib (Bot) 2 0.223461D+01 0.349202 0.804067 Vib (Bot) 3 0.101684D+01 0.007254 0.016703 Vib (Bot) 4 0.701496D+00 -0.153975 -0.354540 Vib (Bot) 5 0.601142D+00 -0.221023 -0.508925 Vib (Bot) 6 0.563945D+00 -0.248763 -0.572799 Vib (Bot) 7 0.412708D+00 -0.384357 -0.885014 Vib (Bot) 8 0.342939D+00 -0.464784 -1.070204 Vib (Bot) 9 0.299611D+00 -0.523443 -1.205271 Vib (Bot) 10 0.299018D+00 -0.524302 -1.207251 Vib (V=0) 0.785730D+02 1.895273 4.364028 Vib (V=0) 1 0.420265D+01 0.623524 1.435716 Vib (V=0) 2 0.278986D+01 0.445583 1.025993 Vib (V=0) 3 0.163312D+01 0.213019 0.490495 Vib (V=0) 4 0.136145D+01 0.134002 0.308550 Vib (V=0) 5 0.128190D+01 0.107855 0.248345 Vib (V=0) 6 0.125368D+01 0.098187 0.226083 Vib (V=0) 7 0.114833D+01 0.060066 0.138306 Vib (V=0) 8 0.110631D+01 0.043875 0.101026 Vib (V=0) 9 0.108289D+01 0.034586 0.079638 Vib (V=0) 10 0.108259D+01 0.034464 0.079357 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.773169D+08 7.888275 18.163423 Rotational 0.409220D+06 5.611957 12.922008 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000011967 -0.000000000 -0.000029430 2 6 -0.000047697 0.000000000 0.000026519 3 6 0.000018682 -0.000000000 0.000025696 4 6 0.000019283 0.000000000 0.000059736 5 6 0.000024166 -0.000000000 -0.000013436 6 6 -0.000040564 0.000000000 -0.000047904 7 1 -0.000000103 -0.000000000 -0.000003481 8 17 0.000038085 0.000000000 -0.000021175 9 1 0.000002902 -0.000000000 0.000001924 10 1 0.000007884 0.000000000 0.000010099 11 7 0.000071790 0.000000000 -0.000039914 12 8 -0.000046030 -0.000000000 0.000009090 13 8 -0.000032013 -0.000000000 0.000034301 14 1 -0.000004417 0.000000000 -0.000012026 ------------------------------------------------------------------- Cartesian Forces: Max 0.000071790 RMS 0.000025375 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000068286 RMS 0.000020427 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 --- 0.00294 0.01663 0.01748 0.01766 0.01980 Eigenvalues --- 0.02197 0.02524 0.02759 0.02939 0.03303 Eigenvalues --- 0.10782 0.11066 0.11507 0.11725 0.12314 Eigenvalues --- 0.16367 0.17424 0.17604 0.19678 0.22501 Eigenvalues --- 0.23753 0.26280 0.28212 0.33821 0.36164 Eigenvalues --- 0.36254 0.36333 0.37429 0.38759 0.41851 Eigenvalues --- 0.44281 0.46242 0.46338 0.51223 0.56726 Eigenvalues --- 0.75534 Angle between quadratic step and forces= 22.57 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00007238 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.65D-11 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62399 0.00006 0.00000 0.00012 0.00012 2.62411 R2 2.62042 0.00003 0.00000 0.00004 0.00004 2.62046 R3 2.04168 0.00001 0.00000 0.00003 0.00003 2.04171 R4 2.62399 0.00006 0.00000 0.00012 0.00012 2.62411 R5 2.78274 0.00001 0.00000 -0.00008 -0.00008 2.78266 R6 2.62042 0.00003 0.00000 0.00004 0.00004 2.62046 R7 2.04168 0.00001 0.00000 0.00003 0.00003 2.04171 R8 2.62869 0.00007 0.00000 0.00014 0.00014 2.62883 R9 2.04333 0.00000 0.00000 0.00001 0.00001 2.04333 R10 2.62869 0.00007 0.00000 0.00014 0.00014 2.62883 R11 3.30335 0.00004 0.00000 0.00016 0.00016 3.30351 R12 2.04333 0.00000 0.00000 0.00001 0.00001 2.04333 R13 2.31527 0.00003 0.00000 0.00006 0.00006 2.31533 R14 2.31527 0.00003 0.00000 0.00006 0.00006 2.31533 A1 2.07801 0.00001 0.00000 0.00003 0.00003 2.07804 A2 2.08919 0.00001 0.00000 0.00005 0.00005 2.08924 A3 2.11598 -0.00001 0.00000 -0.00007 -0.00007 2.11591 A4 2.12673 -0.00000 0.00000 -0.00003 -0.00003 2.12670 A5 2.07823 0.00000 0.00000 0.00001 0.00001 2.07824 A6 2.07823 0.00000 0.00000 0.00001 0.00001 2.07824 A7 2.07801 0.00001 0.00000 0.00003 0.00003 2.07804 A8 2.08919 0.00001 0.00000 0.00005 0.00005 2.08924 A9 2.11598 -0.00001 0.00000 -0.00007 -0.00007 2.11591 A10 2.08209 -0.00000 0.00000 -0.00001 -0.00001 2.08208 A11 2.10418 0.00000 0.00000 0.00001 0.00001 2.10420 A12 2.09691 0.00000 0.00000 -0.00000 -0.00000 2.09691 A13 2.11943 -0.00000 0.00000 -0.00001 -0.00001 2.11943 A14 2.08188 0.00000 0.00000 0.00000 0.00000 2.08188 A15 2.08188 0.00000 0.00000 0.00000 0.00000 2.08188 A16 2.08209 -0.00000 0.00000 -0.00001 -0.00001 2.08208 A17 2.10418 0.00000 0.00000 0.00001 0.00001 2.10420 A18 2.09691 0.00000 0.00000 -0.00000 -0.00000 2.09691 A19 2.05286 0.00003 0.00000 0.00008 0.00008 2.05293 A20 2.05286 0.00003 0.00000 0.00008 0.00008 2.05293 A21 2.17747 -0.00005 0.00000 -0.00015 -0.00015 2.17732 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D6 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D7 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D8 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D9 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D10 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D11 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D12 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D14 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D16 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D24 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D25 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D26 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D27 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D28 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000068 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.000222 0.001800 YES RMS Displacement 0.000072 0.001200 YES Predicted change in Energy=-3.007800D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3886 -DE/DX = 0.0001 ! ! R2 R(1,6) 1.3867 -DE/DX = 0.0 ! ! R3 R(1,14) 1.0804 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3886 -DE/DX = 0.0001 ! ! R5 R(2,11) 1.4726 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3867 -DE/DX = 0.0 ! ! R7 R(3,10) 1.0804 -DE/DX = 0.0 ! ! R8 R(4,5) 1.391 -DE/DX = 0.0001 ! ! R9 R(4,9) 1.0813 -DE/DX = 0.0 ! ! R10 R(5,6) 1.391 -DE/DX = 0.0001 ! ! R11 R(5,8) 1.7481 -DE/DX = 0.0 ! ! R12 R(6,7) 1.0813 -DE/DX = 0.0 ! ! R13 R(11,12) 1.2252 -DE/DX = 0.0 ! ! R14 R(11,13) 1.2252 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.0614 -DE/DX = 0.0 ! ! A2 A(2,1,14) 119.7017 -DE/DX = 0.0 ! ! A3 A(6,1,14) 121.2368 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.8526 -DE/DX = 0.0 ! ! A5 A(1,2,11) 119.0737 -DE/DX = 0.0 ! ! A6 A(3,2,11) 119.0737 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.0614 -DE/DX = 0.0 ! ! A8 A(2,3,10) 119.7017 -DE/DX = 0.0 ! ! A9 A(4,3,10) 121.2368 -DE/DX = 0.0 ! ! A10 A(3,4,5) 119.295 -DE/DX = 0.0 ! ! A11 A(3,4,9) 120.5608 -DE/DX = 0.0 ! ! A12 A(5,4,9) 120.1442 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.4346 -DE/DX = 0.0 ! ! A14 A(4,5,8) 119.2827 -DE/DX = 0.0 ! ! A15 A(6,5,8) 119.2827 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.295 -DE/DX = 0.0 ! ! A17 A(1,6,7) 120.5608 -DE/DX = 0.0 ! ! A18 A(5,6,7) 120.1442 -DE/DX = 0.0 ! ! A19 A(2,11,12) 117.62 -DE/DX = 0.0 ! ! A20 A(2,11,13) 117.62 -DE/DX = 0.0 ! ! A21 A(12,11,13) 124.76 -DE/DX = -0.0001 ! ! 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(2,3,4,9) 180.0 -DE/DX = 0.0 ! ! D19 D(10,3,4,5) 180.0 -DE/DX = 0.0 ! ! D20 D(10,3,4,9) 0.0 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D22 D(3,4,5,8) 180.0 -DE/DX = 0.0 ! ! D23 D(9,4,5,6) 180.0 -DE/DX = 0.0 ! ! D24 D(9,4,5,8) 0.0 -DE/DX = 0.0 ! ! D25 D(4,5,6,1) 0.0 -DE/DX = 0.0 ! ! D26 D(4,5,6,7) 180.0 -DE/DX = 0.0 ! ! D27 D(8,5,6,1) 180.0 -DE/DX = 0.0 ! ! D28 D(8,5,6,7) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.129752D+01 0.329798D+01 0.110009D+02 x 0.113403D+01 0.288242D+01 0.961471D+01 y 0.000000D+00 0.000000D+00 0.000000D+00 z -0.630511D+00 -0.160260D+01 -0.534570D+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 0.102633D+03 0.152087D+02 0.169220D+02 aniso 0.860033D+02 0.127444D+02 0.141800D+02 xx 0.140740D+03 0.208555D+02 0.232049D+02 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.536334D+02 0.794765D+01 0.884295D+01 zx -0.219006D+02 -0.324533D+01 -0.361092D+01 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.113527D+03 0.168229D+02 0.187180D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.00000000 0.00000000 -0.00000000 6 2.29335210 0.00000000 -1.27508427 6 4.58670419 -0.00000000 -0.00000000 6 4.58614268 -0.00000000 2.62041503 6 2.29335210 -0.00000000 3.90615925 6 0.00056151 0.00000000 2.62041503 1 -1.75870403 0.00000000 3.65972817 17 2.29335210 -0.00000000 7.20951201 1 6.34540823 -0.00000000 3.65972817 1 6.33263356 -0.00000000 -1.05839569 7 2.29335210 0.00000000 -4.05781938 8 0.24192683 0.00000000 -5.13119036 8 4.34477736 -0.00000000 -5.13119036 1 -1.74592937 0.00000000 -1.05839569 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.129752D+01 0.329798D+01 0.110009D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.129752D+01 0.329798D+01 0.110009D+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 0.102633D+03 0.152087D+02 0.169220D+02 aniso 0.860033D+02 0.127444D+02 0.141800D+02 xx 0.101350D+03 0.150185D+02 0.167104D+02 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.536334D+02 0.794765D+01 0.884295D+01 zx 0.000000D+00 0.000000D+00 0.000000D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.152917D+03 0.226599D+02 0.252125D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\RB3LYP\6-311+G(2d,p)\C6H4Cl1N1O2\BESSELMAN\1 7-Dec-2024\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6 -311+G(2d,p) Freq\\C6H4O2NCl para-chloronitrobenzene C2v\\0,1\C,0.,0., 0.\C,0.,0.,1.388553716\C,1.1794490995,0.,2.1213437567\C,2.3912426994,0 .,1.4472568348\C,2.3963173007,0.,0.056221663\C,1.2120823812,0.,-0.6735 675231\H,1.2403763958,0.,-1.7544795945\Cl,3.9241129589,0.,-0.793219738 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Boundary, n. In political geography, an imaginary line between two nations, separating the imaginary rights of one from the imaginary rights of another. -- Ambrose Bierce Job cpu time: 0 days 0 hours 19 minutes 11.9 seconds. Elapsed time: 0 days 0 hours 19 minutes 15.8 seconds. File lengths (MBytes): RWF= 98 Int= 0 D2E= 0 Chk= 8 Scr= 1 Normal termination of Gaussian 16 at Tue Dec 17 13:13:42 2024.