Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/93505/Gau-41886.inp" -scrdir="/scratch/webmo-1704971/93505/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 41887. 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). 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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 9-Jan-2024 ****************************************** -------------------------------------------- #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; --------- C8H6N(-1) --------- Symbolic Z-matrix: Charge = -1 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 C 2 B6 3 A5 4 D4 0 H 7 B7 2 A6 3 D5 0 H 6 B8 5 A7 4 D6 0 H 5 B9 4 A8 3 D7 0 H 4 B10 3 A9 2 D8 0 H 3 B11 2 A10 7 D9 0 C 1 B12 2 A11 3 D10 0 N 13 B13 2 A12 3 D11 0 H 1 B14 2 A13 3 D12 0 Variables: B1 1.54 B2 1.4245 B3 1.4245 B4 1.4245 B5 1.4245 B6 1.4245 B7 1.09 B8 1.09 B9 1.09 B10 1.09 B11 1.09 B12 1.54 B13 1.1856 B14 1.09 A1 120. A2 120. A3 120. A4 120. A5 120. A6 120. A7 120. A8 120. A9 120. A10 120. A11 120. A12 150. A13 120. D1 180. D2 0. D3 0. D4 0. D5 180. D6 180. D7 -180. D8 180. D9 -180. D10 -180. D11 -180. D12 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.54 estimate D2E/DX2 ! ! R2 R(1,13) 1.54 estimate D2E/DX2 ! ! R3 R(1,15) 1.09 estimate D2E/DX2 ! ! R4 R(2,3) 1.4245 estimate D2E/DX2 ! ! R5 R(2,7) 1.4245 estimate D2E/DX2 ! ! R6 R(3,4) 1.4245 estimate D2E/DX2 ! ! R7 R(3,12) 1.09 estimate D2E/DX2 ! ! R8 R(4,5) 1.4245 estimate D2E/DX2 ! ! R9 R(4,11) 1.09 estimate D2E/DX2 ! ! R10 R(5,6) 1.4245 estimate D2E/DX2 ! ! R11 R(5,10) 1.09 estimate D2E/DX2 ! ! R12 R(6,7) 1.4245 estimate D2E/DX2 ! ! R13 R(6,9) 1.09 estimate D2E/DX2 ! ! R14 R(7,8) 1.09 estimate D2E/DX2 ! ! R15 R(13,14) 1.1856 estimate D2E/DX2 ! ! A1 A(2,1,13) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,15) 120.0 estimate D2E/DX2 ! ! A3 A(13,1,15) 120.0 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.0 estimate D2E/DX2 ! ! A5 A(1,2,7) 120.0 estimate D2E/DX2 ! ! A6 A(3,2,7) 120.0 estimate D2E/DX2 ! ! A7 A(2,3,4) 120.0 estimate D2E/DX2 ! ! A8 A(2,3,12) 120.0 estimate D2E/DX2 ! ! A9 A(4,3,12) 120.0 estimate D2E/DX2 ! ! A10 A(3,4,5) 120.0 estimate D2E/DX2 ! ! A11 A(3,4,11) 120.0 estimate D2E/DX2 ! ! A12 A(5,4,11) 120.0 estimate D2E/DX2 ! ! A13 A(4,5,6) 120.0 estimate D2E/DX2 ! ! A14 A(4,5,10) 120.0 estimate D2E/DX2 ! ! A15 A(6,5,10) 120.0 estimate D2E/DX2 ! ! A16 A(5,6,7) 120.0 estimate D2E/DX2 ! ! A17 A(5,6,9) 120.0 estimate D2E/DX2 ! ! A18 A(7,6,9) 120.0 estimate D2E/DX2 ! ! A19 A(2,7,6) 120.0 estimate D2E/DX2 ! ! A20 A(2,7,8) 120.0 estimate D2E/DX2 ! ! A21 A(6,7,8) 120.0 estimate D2E/DX2 ! ! A22 L(1,13,14,8,-1) 180.0 estimate D2E/DX2 ! ! A23 L(1,13,14,8,-2) 180.0 estimate D2E/DX2 ! ! D1 D(13,1,2,3) 180.0 estimate D2E/DX2 ! ! D2 D(13,1,2,7) 0.0 estimate D2E/DX2 ! ! D3 D(15,1,2,3) 0.0 estimate D2E/DX2 ! ! D4 D(15,1,2,7) -180.0 estimate D2E/DX2 ! ! D5 D(1,2,3,4) 180.0 estimate D2E/DX2 ! ! D6 D(1,2,3,12) 0.0 estimate D2E/DX2 ! ! D7 D(7,2,3,4) 0.0 estimate D2E/DX2 ! ! D8 D(7,2,3,12) -180.0 estimate D2E/DX2 ! ! D9 D(1,2,7,6) -180.0 estimate D2E/DX2 ! ! D10 D(1,2,7,8) 0.0 estimate D2E/DX2 ! ! D11 D(3,2,7,6) 0.0 estimate D2E/DX2 ! ! D12 D(3,2,7,8) 180.0 estimate D2E/DX2 ! ! D13 D(2,3,4,5) 0.0 estimate D2E/DX2 ! ! D14 D(2,3,4,11) 180.0 estimate D2E/DX2 ! ! D15 D(12,3,4,5) 180.0 estimate D2E/DX2 ! ! D16 D(12,3,4,11) 0.0 estimate D2E/DX2 ! ! D17 D(3,4,5,6) 0.0 estimate D2E/DX2 ! ! D18 D(3,4,5,10) 180.0 estimate D2E/DX2 ! ! D19 D(11,4,5,6) 180.0 estimate D2E/DX2 ! ! D20 D(11,4,5,10) 0.0 estimate D2E/DX2 ! ! D21 D(4,5,6,7) 0.0 estimate D2E/DX2 ! ! D22 D(4,5,6,9) 180.0 estimate D2E/DX2 ! ! D23 D(10,5,6,7) -180.0 estimate D2E/DX2 ! ! D24 D(10,5,6,9) 0.0 estimate D2E/DX2 ! ! D25 D(5,6,7,2) 0.0 estimate D2E/DX2 ! ! D26 D(5,6,7,8) -180.0 estimate D2E/DX2 ! ! D27 D(9,6,7,2) 180.0 estimate D2E/DX2 ! ! D28 D(9,6,7,8) 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= 76 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 1.540000 3 6 0 1.233653 0.000000 2.252250 4 6 0 1.233653 0.000000 3.676750 5 6 0 0.000000 0.000000 4.389000 6 6 0 -1.233653 0.000000 3.676750 7 6 0 -1.233653 -0.000000 2.252250 8 1 0 -2.177621 0.000000 1.707250 9 1 0 -2.177621 0.000000 4.221750 10 1 0 0.000000 0.000000 5.479000 11 1 0 2.177621 0.000000 4.221750 12 1 0 2.177621 0.000000 1.707250 13 6 0 -1.333679 0.000000 -0.770000 14 7 0 -2.360439 0.000000 -1.362800 15 1 0 0.943968 0.000000 -0.545000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540000 0.000000 3 C 2.567982 1.424500 0.000000 4 C 3.878194 2.467306 1.424500 0.000000 5 C 4.389000 2.849000 2.467306 1.424500 0.000000 6 C 3.878194 2.467306 2.849000 2.467306 1.424500 7 C 2.567982 1.424500 2.467306 2.849000 2.467306 8 H 2.767081 2.184034 3.454536 3.939000 3.454536 9 H 4.750285 3.454536 3.939000 3.454536 2.184034 10 H 5.479000 3.939000 3.454536 2.184034 1.090000 11 H 4.750285 3.454536 2.184034 1.090000 2.184034 12 H 2.767081 2.184034 1.090000 2.184034 3.454536 13 C 1.540000 2.667358 3.965500 5.134665 5.328600 14 N 2.725600 3.741379 5.097655 6.189876 6.217304 15 H 1.090000 2.288733 2.812210 4.231677 5.023488 6 7 8 9 10 6 C 0.000000 7 C 1.424500 0.000000 8 H 2.184034 1.090000 0.000000 9 H 1.090000 2.184034 2.514500 0.000000 10 H 2.184034 3.454536 4.355242 2.514500 0.000000 11 H 3.454536 3.939000 5.029000 4.355242 2.514500 12 H 3.939000 3.454536 4.355242 5.029000 4.355242 13 C 4.447875 3.023905 2.617060 5.062589 6.389734 14 N 5.163982 3.786586 3.075488 5.587542 7.237534 15 H 4.750285 3.544946 3.849279 5.697914 6.097512 11 12 13 14 15 11 H 0.000000 12 H 2.514500 0.000000 13 C 6.103015 4.297208 0.000000 14 N 7.195914 5.478977 1.185600 0.000000 15 H 4.923800 2.567982 2.288733 3.404100 0.000000 Stoichiometry C8H6N(1-) Framework group CS[SG(C8H6N)] Deg. of freedom 27 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.745808 0.561562 0.000000 2 6 0 -0.412129 -0.208438 0.000000 3 6 0 -0.412129 -1.632938 0.000000 4 6 0 0.821524 -2.345188 0.000000 5 6 0 2.055178 -1.632938 0.000000 6 6 0 2.055178 -0.208438 -0.000000 7 6 0 0.821524 0.503812 -0.000000 8 1 0 0.821524 1.593812 -0.000000 9 1 0 2.999145 0.336562 -0.000000 10 1 0 2.999145 -2.177938 0.000000 11 1 0 0.821524 -3.435188 0.000000 12 1 0 -1.356096 -2.177938 0.000000 13 6 0 -1.745808 2.101562 -0.000000 14 7 0 -1.745808 3.287162 -0.000000 15 1 0 -2.689776 0.016562 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3910808 0.9776764 0.7996368 Standard basis: 6-31G(d) (6D, 7F) There are 111 symmetry adapted cartesian basis functions of A' symmetry. There are 36 symmetry adapted cartesian basis functions of A" symmetry. There are 111 symmetry adapted basis functions of A' symmetry. There are 36 symmetry adapted basis functions of A" symmetry. 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 351.4445105294 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 147 RedAO= T EigKep= 5.66D-04 NBF= 111 36 NBsUse= 147 1.00D-06 EigRej= -1.00D+00 NBFU= 111 36 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+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") 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') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=90866784. 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) = -363.193752532 A.U. after 16 cycles NFock= 16 Conv=0.29D-08 -V/T= 2.0117 ********************************************************************** 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") 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -14.12643 -10.04598 -10.04442 -10.04336 -10.03949 Alpha occ. eigenvalues -- -10.03162 -10.02993 -10.02467 -10.00761 -0.68944 Alpha occ. eigenvalues -- -0.67740 -0.58708 -0.57861 -0.49220 -0.44433 Alpha occ. eigenvalues -- -0.42021 -0.34958 -0.31049 -0.29568 -0.26579 Alpha occ. eigenvalues -- -0.25576 -0.24132 -0.20009 -0.18948 -0.18292 Alpha occ. eigenvalues -- -0.16249 -0.14939 -0.12849 -0.09765 -0.09053 Alpha occ. eigenvalues -- 0.02030 Alpha virt. eigenvalues -- 0.14996 0.17024 0.21636 0.23801 0.27346 Alpha virt. eigenvalues -- 0.27600 0.28784 0.29721 0.31957 0.32587 Alpha virt. eigenvalues -- 0.33067 0.37039 0.41804 0.44045 0.47304 Alpha virt. eigenvalues -- 0.48839 0.50672 0.54072 0.64964 0.67299 Alpha virt. eigenvalues -- 0.67869 0.70102 0.71257 0.72291 0.73041 Alpha virt. eigenvalues -- 0.73909 0.74785 0.75296 0.76253 0.77365 Alpha virt. eigenvalues -- 0.77866 0.79714 0.80751 0.83770 0.85731 Alpha virt. eigenvalues -- 0.87906 0.89261 0.92943 0.97051 0.97993 Alpha virt. eigenvalues -- 0.99370 1.01403 1.01639 1.04147 1.04666 Alpha virt. eigenvalues -- 1.06964 1.07922 1.09426 1.09927 1.15131 Alpha virt. eigenvalues -- 1.16388 1.21233 1.23903 1.29773 1.30713 Alpha virt. eigenvalues -- 1.35219 1.42034 1.44847 1.51414 1.54680 Alpha virt. eigenvalues -- 1.58521 1.59665 1.61212 1.62439 1.64592 Alpha virt. eigenvalues -- 1.65611 1.67129 1.73768 1.74981 1.78946 Alpha virt. eigenvalues -- 1.85729 1.92962 1.95003 1.96740 2.01903 Alpha virt. eigenvalues -- 2.05986 2.06665 2.11770 2.12240 2.14154 Alpha virt. eigenvalues -- 2.16815 2.17005 2.18074 2.24835 2.27051 Alpha virt. eigenvalues -- 2.28876 2.31652 2.35410 2.41560 2.43873 Alpha virt. eigenvalues -- 2.44570 2.51935 2.53350 2.71872 2.73520 Alpha virt. eigenvalues -- 2.76101 2.79767 2.84819 2.87088 2.87730 Alpha virt. eigenvalues -- 2.89531 2.94204 2.96097 3.06300 3.19699 Alpha virt. eigenvalues -- 3.39334 3.49445 4.14331 4.21489 4.24812 Alpha virt. eigenvalues -- 4.26748 4.33088 4.48206 4.50275 4.69353 Alpha virt. eigenvalues -- 4.85810 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.496921 0.453827 -0.055438 0.004731 0.000795 0.004856 2 C 0.453827 4.514231 0.495153 -0.010411 -0.029411 -0.012256 3 C -0.055438 0.495153 5.080541 0.521359 -0.042369 -0.039288 4 C 0.004731 -0.010411 0.521359 4.909814 0.536123 -0.022164 5 C 0.000795 -0.029411 -0.042369 0.536123 4.960532 0.531078 6 C 0.004856 -0.012256 -0.039288 -0.022164 0.531078 4.915804 7 C -0.060070 0.484386 -0.048597 -0.040746 -0.041427 0.513254 8 H -0.013068 -0.034990 0.006528 0.000250 0.004216 -0.052236 9 H -0.000148 0.003220 0.000796 0.004630 -0.049040 0.342115 10 H 0.000004 0.000524 0.004880 -0.049244 0.345172 -0.048855 11 H -0.000154 0.003427 -0.043936 0.341086 -0.048681 0.004653 12 H -0.010854 -0.037860 0.341188 -0.057008 0.004644 0.000256 13 C 0.361002 -0.007950 0.003085 -0.000116 0.000005 0.000375 14 N -0.101612 -0.000131 -0.000020 -0.000000 -0.000000 0.000024 15 H 0.340543 -0.030153 -0.008433 -0.000084 0.000006 -0.000180 7 8 9 10 11 12 1 C -0.060070 -0.013068 -0.000148 0.000004 -0.000154 -0.010854 2 C 0.484386 -0.034990 0.003220 0.000524 0.003427 -0.037860 3 C -0.048597 0.006528 0.000796 0.004880 -0.043936 0.341188 4 C -0.040746 0.000250 0.004630 -0.049244 0.341086 -0.057008 5 C -0.041427 0.004216 -0.049040 0.345172 -0.048681 0.004644 6 C 0.513254 -0.052236 0.342115 -0.048855 0.004653 0.000256 7 C 5.110009 0.343688 -0.041550 0.004828 0.000784 0.006912 8 H 0.343688 0.617935 -0.004761 -0.000172 0.000016 -0.000144 9 H -0.041550 -0.004761 0.678399 -0.006023 -0.000197 0.000017 10 H 0.004828 -0.000172 -0.006023 0.699543 -0.006102 -0.000189 11 H 0.000784 0.000016 -0.000197 -0.006102 0.687389 -0.005460 12 H 0.006912 -0.000144 0.000017 -0.000189 -0.005460 0.679294 13 C -0.016753 0.014420 -0.000005 0.000000 0.000001 -0.000019 14 N -0.001797 0.003888 -0.000000 0.000000 -0.000000 -0.000001 15 H 0.005042 0.000260 0.000002 -0.000000 0.000000 0.006705 13 14 15 1 C 0.361002 -0.101612 0.340543 2 C -0.007950 -0.000131 -0.030153 3 C 0.003085 -0.000020 -0.008433 4 C -0.000116 -0.000000 -0.000084 5 C 0.000005 -0.000000 0.000006 6 C 0.000375 0.000024 -0.000180 7 C -0.016753 -0.001797 0.005042 8 H 0.014420 0.003888 0.000260 9 H -0.000005 -0.000000 0.000002 10 H 0.000000 0.000000 -0.000000 11 H 0.000001 -0.000000 0.000000 12 H -0.000019 -0.000001 0.006705 13 C 4.599271 0.821860 -0.037101 14 N 0.821860 6.896166 0.000857 15 H -0.037101 0.000857 0.653627 Mulliken charges: 1 1 C -0.421334 2 C 0.208394 3 C -0.215447 4 C -0.138220 5 C -0.171642 6 C -0.137436 7 C -0.217962 8 H 0.114170 9 H 0.072546 10 H 0.055635 11 H 0.067174 12 H 0.072520 13 C 0.261927 14 N -0.619234 15 H 0.068910 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.352424 2 C 0.208394 3 C -0.142927 4 C -0.071046 5 C -0.116007 6 C -0.064890 7 C -0.103793 13 C 0.261927 14 N -0.619234 Electronic spatial extent (au): = 1376.0888 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.3602 Y= -5.6460 Z= 0.0000 Tot= 6.5702 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.3699 YY= -83.0580 ZZ= -59.0094 XY= 16.8860 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.7759 YY= -13.9122 ZZ= 10.1364 XY= 16.8860 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 11.9539 YYY= -92.7797 ZZZ= -0.0000 XYY= 44.8131 XXY= -21.1191 XXZ= 0.0000 XZZ= 0.2868 YZZ= 2.0975 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -845.7028 YYYY= -1417.6056 ZZZZ= -62.5003 XXXY= 314.9998 XXXZ= -0.0000 YYYX= 437.9616 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -402.0912 XXZZ= -162.2707 YYZZ= -200.8514 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= 93.8963 N-N= 3.514445105294D+02 E-N=-1.555328463647D+03 KE= 3.589975425277D+02 Symmetry A' KE= 3.476972503058D+02 Symmetry A" KE= 1.130029222185D+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 -0.065006715 -0.000000000 0.026886577 2 6 -0.003358123 0.000000000 -0.078496350 3 6 -0.007108850 -0.000000000 0.032241470 4 6 -0.020877879 -0.000000000 -0.020994864 5 6 0.001600356 0.000000000 -0.009387933 6 6 0.020348850 0.000000000 -0.023990326 7 6 0.004746572 -0.000000000 0.036976789 8 1 0.003550122 0.000000000 -0.000018603 9 1 0.000418000 0.000000000 -0.000412915 10 1 0.000199226 0.000000000 -0.000742957 11 1 -0.000267570 -0.000000000 -0.000241883 12 1 -0.001812580 -0.000000000 -0.000061931 13 6 0.059692784 0.000000000 0.029802729 14 7 0.014773583 0.000000000 0.008901044 15 1 -0.006897775 -0.000000000 -0.000460847 ------------------------------------------------------------------- Cartesian Forces: Max 0.078496350 RMS 0.021277125 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.083841789 RMS 0.014861727 Search for a local minimum. Step number 1 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.00237 0.01295 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.04528 0.04528 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.22000 Eigenvalues --- 0.22000 0.22000 0.23483 0.25000 0.28519 Eigenvalues --- 0.28519 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.38396 0.38584 0.41790 Eigenvalues --- 0.41790 0.41790 0.41790 1.12405 RFO step: Lambda=-4.20923433D-02 EMin= 2.36824211D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.849 Iteration 1 RMS(Cart)= 0.05541355 RMS(Int)= 0.00225659 Iteration 2 RMS(Cart)= 0.00295077 RMS(Int)= 0.00001081 Iteration 3 RMS(Cart)= 0.00000407 RMS(Int)= 0.00001055 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001055 ClnCor: largest displacement from symmetrization is 1.01D-08 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91018 -0.06513 0.00000 -0.16902 -0.16902 2.74116 R2 2.91018 -0.08384 0.00000 -0.21758 -0.21758 2.69259 R3 2.05980 -0.00574 0.00000 -0.01250 -0.01250 2.04730 R4 2.69191 -0.00548 0.00000 -0.00940 -0.00938 2.68253 R5 2.69191 -0.00449 0.00000 -0.00755 -0.00753 2.68438 R6 2.69191 -0.02718 0.00000 -0.05021 -0.05020 2.64171 R7 2.05980 -0.00154 0.00000 -0.00335 -0.00335 2.05645 R8 2.69191 -0.02103 0.00000 -0.03957 -0.03958 2.65233 R9 2.05980 -0.00035 0.00000 -0.00077 -0.00077 2.05903 R10 2.69191 -0.01859 0.00000 -0.03505 -0.03507 2.65685 R11 2.05980 -0.00074 0.00000 -0.00162 -0.00162 2.05818 R12 2.69191 -0.02859 0.00000 -0.05277 -0.05278 2.63914 R13 2.05980 -0.00057 0.00000 -0.00124 -0.00124 2.05856 R14 2.05980 -0.00307 0.00000 -0.00667 -0.00667 2.05313 R15 2.24046 -0.01724 0.00000 -0.01256 -0.01256 2.22790 A1 2.09440 0.00409 0.00000 0.01324 0.01324 2.10763 A2 2.09440 0.00192 0.00000 0.01004 0.01004 2.10443 A3 2.09440 -0.00601 0.00000 -0.02327 -0.02327 2.07112 A4 2.09440 0.00207 0.00000 0.00516 0.00515 2.09954 A5 2.09440 0.01169 0.00000 0.03314 0.03312 2.12752 A6 2.09440 -0.01377 0.00000 -0.03831 -0.03827 2.05613 A7 2.09440 0.00482 0.00000 0.01617 0.01619 2.11059 A8 2.09440 -0.00340 0.00000 -0.01224 -0.01225 2.08214 A9 2.09440 -0.00142 0.00000 -0.00393 -0.00394 2.09045 A10 2.09440 0.00464 0.00000 0.01294 0.01292 2.10732 A11 2.09440 -0.00240 0.00000 -0.00680 -0.00679 2.08761 A12 2.09440 -0.00224 0.00000 -0.00614 -0.00613 2.08826 A13 2.09440 -0.00502 0.00000 -0.01964 -0.01968 2.07471 A14 2.09440 0.00230 0.00000 0.00896 0.00898 2.10337 A15 2.09440 0.00271 0.00000 0.01068 0.01070 2.10510 A16 2.09440 0.00554 0.00000 0.01593 0.01591 2.11030 A17 2.09440 -0.00262 0.00000 -0.00732 -0.00731 2.08709 A18 2.09440 -0.00292 0.00000 -0.00861 -0.00860 2.08580 A19 2.09440 0.00379 0.00000 0.01291 0.01293 2.10732 A20 2.09440 -0.00374 0.00000 -0.01421 -0.01422 2.08018 A21 2.09440 -0.00005 0.00000 0.00130 0.00129 2.09568 A22 3.14159 -0.00072 0.00000 -0.00700 -0.00700 3.13459 A23 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D1 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D3 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D4 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D5 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D10 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D11 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D12 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 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 0.083842 0.000450 NO RMS Force 0.014862 0.000300 NO Maximum Displacement 0.197008 0.001800 NO RMS Displacement 0.057841 0.001200 NO Predicted change in Energy=-2.246256D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.021461 0.000000 0.057739 2 6 0 -0.029104 -0.000000 1.508276 3 6 0 1.192790 0.000000 2.230808 4 6 0 1.200869 0.000000 3.628718 5 6 0 -0.001309 -0.000000 4.353101 6 6 0 -1.218202 -0.000000 3.648938 7 6 0 -1.239046 -0.000000 2.252521 8 1 0 -2.187277 -0.000000 1.722167 9 1 0 -2.158136 -0.000000 4.199571 10 1 0 0.009280 -0.000000 5.442194 11 1 0 2.151257 0.000000 4.161614 12 1 0 2.134222 0.000000 1.684964 13 6 0 -1.242031 -0.000000 -0.677404 14 7 0 -2.256187 -0.000000 -1.278585 15 1 0 0.914184 0.000000 -0.488421 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.450557 0.000000 3 C 2.489304 1.419534 0.000000 4 C 3.774385 2.451348 1.397934 0.000000 5 C 4.295410 2.844961 2.435160 1.403554 0.000000 6 C 3.785353 2.448752 2.797137 2.419155 1.405943 7 C 2.509896 1.420514 2.431934 2.801269 2.438121 8 H 2.731497 2.168747 3.418124 3.887733 3.420566 9 H 4.660488 3.431595 3.886481 3.407167 2.162285 10 H 5.384543 3.934105 3.422528 2.169926 1.089144 11 H 4.643543 3.434264 2.155613 1.089594 2.161066 12 H 2.700895 2.170529 1.088228 2.156230 3.417521 13 C 1.424859 2.499678 3.792895 4.950802 5.181252 14 N 2.603797 3.567421 4.920496 6.002737 6.066331 15 H 1.083385 2.208300 2.733464 4.127108 4.927318 6 7 8 9 10 6 C 0.000000 7 C 1.396573 0.000000 8 H 2.156745 1.086469 0.000000 9 H 1.089345 2.153074 2.477575 0.000000 10 H 2.173127 3.425250 4.320123 2.498361 0.000000 11 H 3.408238 3.890860 4.977326 4.309560 2.495586 12 H 3.885349 3.420681 4.321659 4.974695 4.316499 13 C 4.326407 2.929926 2.579037 4.962271 6.246220 14 N 5.035662 3.674681 3.001544 5.479033 7.092335 15 H 4.654546 3.485565 3.808643 5.605035 5.999254 11 12 13 14 15 11 H 0.000000 12 H 2.476709 0.000000 13 C 5.910202 4.120663 0.000000 14 N 7.001523 5.297010 1.178953 0.000000 15 H 4.811774 2.492407 2.164481 3.267355 0.000000 Stoichiometry C8H6N(1-) Framework group CS[SG(C8H6N)] Deg. of freedom 27 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.108566 -1.390394 -0.000000 2 6 0 -0.000000 -0.454873 0.000000 3 6 0 1.337746 -0.929753 0.000000 4 6 0 2.415990 -0.040030 0.000000 5 6 0 2.201564 1.347048 0.000000 6 6 0 0.881121 1.829861 -0.000000 7 6 0 -0.204158 0.950893 -0.000000 8 1 0 -1.218993 1.338871 -0.000000 9 1 0 0.701393 2.904277 -0.000000 10 1 0 3.044361 2.036923 0.000000 11 1 0 3.434159 -0.428033 0.000000 12 1 0 1.522111 -2.002250 0.000000 13 6 0 -2.455145 -0.924614 -0.000000 14 7 0 -3.566600 -0.531424 -0.000000 15 1 0 -0.928152 -2.458651 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5820516 1.0348694 0.8442036 Standard basis: 6-31G(d) (6D, 7F) There are 111 symmetry adapted cartesian basis functions of A' symmetry. There are 36 symmetry adapted cartesian basis functions of A" symmetry. There are 111 symmetry adapted basis functions of A' symmetry. There are 36 symmetry adapted basis functions of A" symmetry. 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 359.3201456857 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 147 RedAO= T EigKep= 4.86D-04 NBF= 111 36 NBsUse= 147 1.00D-06 EigRej= -1.00D+00 NBFU= 111 36 Initial guess from the checkpoint file: "/scratch/webmo-1704971/93505/Gau-41887.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.818735 -0.000000 -0.000000 -0.574172 Ang= -70.08 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") 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') ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=90866784. 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) = -363.217612204 A.U. after 14 cycles NFock= 14 Conv=0.44D-08 -V/T= 2.0099 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 -0.026462770 -0.000000000 0.009569427 2 6 0.002863565 0.000000000 -0.035844372 3 6 0.000658908 -0.000000000 0.016509688 4 6 -0.003775772 -0.000000000 -0.007813874 5 6 0.000044054 -0.000000000 0.003585751 6 6 0.004637980 0.000000000 -0.008480604 7 6 -0.001320628 -0.000000000 0.017208939 8 1 0.000462188 0.000000000 -0.000825944 9 1 -0.000873878 -0.000000000 0.000095345 10 1 -0.000034105 0.000000000 -0.000217199 11 1 0.000914595 0.000000000 0.000156197 12 1 0.000081477 0.000000000 -0.000979617 13 6 0.023893592 0.000000000 0.008850292 14 7 -0.002099953 -0.000000000 -0.001341858 15 1 0.001010746 0.000000000 -0.000472172 ------------------------------------------------------------------- Cartesian Forces: Max 0.035844372 RMS 0.008816148 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022542532 RMS 0.004426935 Search for a local minimum. Step number 2 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.39D-02 DEPred=-2.25D-02 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 1.06D+00 RLast= 3.00D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.01275 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.04528 0.04529 0.15973 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16041 0.20133 Eigenvalues --- 0.22000 0.22025 0.22884 0.24995 0.28492 Eigenvalues --- 0.29442 0.34810 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.35014 0.38250 0.38313 0.41448 Eigenvalues --- 0.41790 0.41790 0.44779 1.13213 RFO step: Lambda=-1.76760424D-03 EMin= 2.36824211D-03 Quartic linear search produced a step of 0.26497. Iteration 1 RMS(Cart)= 0.03488164 RMS(Int)= 0.00062050 Iteration 2 RMS(Cart)= 0.00095198 RMS(Int)= 0.00003644 Iteration 3 RMS(Cart)= 0.00000040 RMS(Int)= 0.00003644 ClnCor: largest displacement from symmetrization is 4.84D-09 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74116 -0.01662 -0.04479 -0.00491 -0.04970 2.69146 R2 2.69259 -0.02254 -0.05765 -0.01135 -0.06901 2.62359 R3 2.04730 0.00111 -0.00331 0.00874 0.00543 2.05273 R4 2.68253 0.00592 -0.00249 0.02171 0.01928 2.70181 R5 2.68438 0.00573 -0.00200 0.02047 0.01854 2.70292 R6 2.64171 -0.00626 -0.01330 -0.00084 -0.01415 2.62757 R7 2.05645 0.00056 -0.00089 0.00330 0.00241 2.05886 R8 2.65233 -0.00229 -0.01049 0.00679 -0.00376 2.64857 R9 2.05903 0.00087 -0.00020 0.00345 0.00325 2.06228 R10 2.65685 -0.00204 -0.00929 0.00589 -0.00346 2.65339 R11 2.05818 -0.00022 -0.00043 -0.00017 -0.00060 2.05758 R12 2.63914 -0.00641 -0.01398 -0.00041 -0.01439 2.62475 R13 2.05856 0.00080 -0.00033 0.00337 0.00304 2.06160 R14 2.05313 -0.00000 -0.00177 0.00252 0.00076 2.05388 R15 2.22790 0.00249 -0.00333 0.00652 0.00319 2.23109 A1 2.10763 0.00883 0.00351 0.04443 0.04794 2.15558 A2 2.10443 -0.00452 0.00266 -0.03163 -0.02897 2.07546 A3 2.07112 -0.00431 -0.00617 -0.01280 -0.01897 2.05215 A4 2.09954 0.00295 0.00136 0.01216 0.01345 2.11299 A5 2.12752 0.00651 0.00878 0.01815 0.02686 2.15438 A6 2.05613 -0.00946 -0.01014 -0.03030 -0.04031 2.01581 A7 2.11059 0.00417 0.00429 0.01667 0.02102 2.13161 A8 2.08214 -0.00292 -0.00325 -0.01267 -0.01595 2.06619 A9 2.09045 -0.00126 -0.00104 -0.00400 -0.00507 2.08538 A10 2.10732 0.00219 0.00342 0.00486 0.00822 2.11554 A11 2.08761 -0.00142 -0.00180 -0.00477 -0.00653 2.08107 A12 2.08826 -0.00078 -0.00163 -0.00009 -0.00169 2.08657 A13 2.07471 -0.00332 -0.00521 -0.01305 -0.01839 2.05633 A14 2.10337 0.00169 0.00238 0.00722 0.00967 2.11304 A15 2.10510 0.00163 0.00284 0.00582 0.00872 2.11382 A16 2.11030 0.00308 0.00421 0.00850 0.01265 2.12295 A17 2.08709 -0.00117 -0.00194 -0.00169 -0.00360 2.08349 A18 2.08580 -0.00191 -0.00228 -0.00681 -0.00905 2.07675 A19 2.10732 0.00334 0.00343 0.01332 0.01681 2.12413 A20 2.08018 -0.00264 -0.00377 -0.01025 -0.01405 2.06613 A21 2.09568 -0.00070 0.00034 -0.00307 -0.00276 2.09292 A22 3.13459 0.00019 -0.00186 0.01299 0.01113 3.14572 A23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D1 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D2 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D3 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D6 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D7 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D8 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D9 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D11 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D12 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 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 0.022543 0.000450 NO RMS Force 0.004427 0.000300 NO Maximum Displacement 0.150600 0.001800 NO RMS Displacement 0.034620 0.001200 NO Predicted change in Energy=-2.675312D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.052961 0.000000 0.065819 2 6 0 -0.054238 -0.000000 1.490076 3 6 0 1.169779 0.000000 2.228948 4 6 0 1.194414 0.000000 3.619178 5 6 0 0.008766 -0.000000 4.366589 6 6 0 -1.207788 -0.000000 3.665497 7 6 0 -1.248543 -0.000000 2.277137 8 1 0 -2.206099 -0.000000 1.762965 9 1 0 -2.146136 -0.000000 4.221988 10 1 0 0.030777 -0.000000 5.455192 11 1 0 2.155997 0.000000 4.135239 12 1 0 2.108539 0.000000 1.676004 13 6 0 -1.209920 -0.000000 -0.701606 14 7 0 -2.191091 -0.000000 -1.358279 15 1 0 0.898355 0.000000 -0.458546 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424257 0.000000 3 C 2.484798 1.429738 0.000000 4 C 3.765940 2.468240 1.390448 0.000000 5 C 4.301213 2.877203 2.432583 1.401565 0.000000 6 C 3.780385 2.462343 2.777858 2.402648 1.404113 7 C 2.513831 1.430325 2.418802 2.787313 2.438573 8 H 2.741589 2.169095 3.407886 3.874146 3.418257 9 H 4.653507 3.440840 3.868786 3.394503 2.159748 10 H 5.390024 3.966028 3.421400 2.173706 1.088825 11 H 4.630300 3.447032 2.146293 1.091312 2.159658 12 H 2.695325 2.170754 1.089503 2.147452 3.412960 13 C 1.388342 2.477714 3.775064 4.944693 5.212657 14 N 2.568979 3.560795 4.915653 6.019694 6.132983 15 H 1.086259 2.168999 2.701165 4.088457 4.906455 6 7 8 9 10 6 C 0.000000 7 C 1.388958 0.000000 8 H 2.148546 1.086869 0.000000 9 H 1.090954 2.141989 2.459754 0.000000 10 H 2.176477 3.425886 4.316961 2.501948 0.000000 11 H 3.396425 3.878587 4.965436 4.303007 2.501766 12 H 3.867312 3.410478 4.315514 4.958255 4.312697 13 C 4.367103 2.978993 2.658286 5.011814 6.280564 14 N 5.119103 3.755615 3.121281 5.580449 7.166595 15 H 4.630720 3.477518 3.817426 5.583576 5.977038 11 12 13 14 15 11 H 0.000000 12 H 2.459693 0.000000 13 C 5.892747 4.082303 0.000000 14 N 7.005420 5.262479 1.180642 0.000000 15 H 4.762827 2.453742 2.122239 3.217793 0.000000 Stoichiometry C8H6N(1-) Framework group CS[SG(C8H6N)] Deg. of freedom 27 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.035690 -1.418954 0.000000 2 6 0 -0.000000 -0.441275 0.000000 3 6 0 1.377173 -0.825393 0.000000 4 6 0 2.405868 0.110092 0.000000 5 6 0 2.136718 1.485571 -0.000000 6 6 0 0.792160 1.890166 -0.000000 7 6 0 -0.246230 0.967696 -0.000000 8 1 0 -1.277128 1.311983 -0.000000 9 1 0 0.553656 2.954729 -0.000000 10 1 0 2.944092 2.216110 -0.000000 11 1 0 3.440904 -0.235830 0.000000 12 1 0 1.618540 -1.887823 0.000000 13 6 0 -2.387654 -1.103222 -0.000000 14 7 0 -3.538460 -0.839475 -0.000000 15 1 0 -0.764912 -2.470923 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7052033 1.0207767 0.8388017 Standard basis: 6-31G(d) (6D, 7F) There are 111 symmetry adapted cartesian basis functions of A' symmetry. There are 36 symmetry adapted cartesian basis functions of A" symmetry. There are 111 symmetry adapted basis functions of A' symmetry. There are 36 symmetry adapted basis functions of A" symmetry. 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 359.7481874718 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 147 RedAO= T EigKep= 4.73D-04 NBF= 111 36 NBsUse= 147 1.00D-06 EigRej= -1.00D+00 NBFU= 111 36 Initial guess from the checkpoint file: "/scratch/webmo-1704971/93505/Gau-41887.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999456 -0.000000 -0.000000 -0.032983 Ang= -3.78 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") 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') ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=90866784. 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) = -363.219948358 A.U. after 13 cycles NFock= 13 Conv=0.60D-08 -V/T= 2.0096 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 0.001379662 -0.000000000 0.006452920 2 6 0.001811739 0.000000000 -0.004314238 3 6 -0.000239666 -0.000000000 0.003185054 4 6 -0.000501380 0.000000000 -0.001955590 5 6 -0.000377694 -0.000000000 0.001697115 6 6 0.000741625 0.000000000 -0.001386248 7 6 0.000633281 -0.000000000 0.002932113 8 1 -0.000365118 -0.000000000 -0.000450791 9 1 -0.000282806 -0.000000000 -0.000241683 10 1 -0.000072973 0.000000000 -0.000431266 11 1 0.000197105 0.000000000 -0.000376164 12 1 0.000234502 0.000000000 -0.000372818 13 6 -0.003446449 -0.000000000 -0.004101424 14 7 -0.000647084 -0.000000000 -0.000394830 15 1 0.000935257 0.000000000 -0.000242150 ------------------------------------------------------------------- Cartesian Forces: Max 0.006452920 RMS 0.001669714 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005897850 RMS 0.000975057 Search for a local minimum. Step number 3 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -2.34D-03 DEPred=-2.68D-03 R= 8.73D-01 TightC=F SS= 1.41D+00 RLast= 1.29D-01 DXNew= 8.4853D-01 3.8747D-01 Trust test= 8.73D-01 RLast= 1.29D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.01255 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.04527 0.04528 0.15777 0.16000 Eigenvalues --- 0.16000 0.16000 0.16006 0.16026 0.18565 Eigenvalues --- 0.22006 0.22021 0.22979 0.25015 0.28419 Eigenvalues --- 0.34525 0.34809 0.34813 0.34813 0.34813 Eigenvalues --- 0.34825 0.38061 0.38166 0.39590 0.41128 Eigenvalues --- 0.41790 0.41819 0.48108 1.13161 RFO step: Lambda=-2.19260265D-04 EMin= 2.36824211D-03 Quartic linear search produced a step of 0.02352. Iteration 1 RMS(Cart)= 0.00780718 RMS(Int)= 0.00002997 Iteration 2 RMS(Cart)= 0.00004790 RMS(Int)= 0.00000151 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000151 ClnCor: largest displacement from symmetrization is 1.42D-09 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69146 -0.00172 -0.00117 -0.00955 -0.01072 2.68074 R2 2.62359 0.00590 -0.00162 0.01619 0.01457 2.63815 R3 2.05273 0.00094 0.00013 0.00249 0.00261 2.05535 R4 2.70181 0.00046 0.00045 0.00101 0.00146 2.70328 R5 2.70292 0.00051 0.00044 0.00116 0.00160 2.70452 R6 2.62757 -0.00149 -0.00033 -0.00461 -0.00495 2.62262 R7 2.05886 0.00039 0.00006 0.00108 0.00113 2.06000 R8 2.64857 0.00041 -0.00009 0.00024 0.00015 2.64872 R9 2.06228 -0.00000 0.00008 -0.00001 0.00007 2.06235 R10 2.65339 -0.00022 -0.00008 -0.00118 -0.00127 2.65212 R11 2.05758 -0.00043 -0.00001 -0.00128 -0.00129 2.05629 R12 2.62475 -0.00120 -0.00034 -0.00397 -0.00431 2.62044 R13 2.06160 0.00012 0.00007 0.00034 0.00041 2.06201 R14 2.05388 0.00053 0.00002 0.00142 0.00144 2.05532 R15 2.23109 0.00076 0.00008 0.00047 0.00054 2.23163 A1 2.15558 0.00271 0.00113 0.01282 0.01394 2.16952 A2 2.07546 -0.00160 -0.00068 -0.00762 -0.00831 2.06715 A3 2.05215 -0.00111 -0.00045 -0.00519 -0.00564 2.04651 A4 2.11299 0.00094 0.00032 0.00401 0.00432 2.11731 A5 2.15438 0.00045 0.00063 0.00266 0.00329 2.15767 A6 2.01581 -0.00138 -0.00095 -0.00667 -0.00761 2.00820 A7 2.13161 0.00060 0.00049 0.00298 0.00348 2.13509 A8 2.06619 -0.00051 -0.00038 -0.00291 -0.00328 2.06291 A9 2.08538 -0.00009 -0.00012 -0.00008 -0.00020 2.08518 A10 2.11554 0.00058 0.00019 0.00283 0.00302 2.11856 A11 2.08107 -0.00073 -0.00015 -0.00418 -0.00433 2.07674 A12 2.08657 0.00015 -0.00004 0.00135 0.00131 2.08789 A13 2.05633 -0.00097 -0.00043 -0.00496 -0.00540 2.05093 A14 2.11304 0.00055 0.00023 0.00287 0.00310 2.11614 A15 2.11382 0.00042 0.00021 0.00209 0.00230 2.11612 A16 2.12295 0.00039 0.00030 0.00207 0.00237 2.12532 A17 2.08349 0.00016 -0.00008 0.00125 0.00117 2.08466 A18 2.07675 -0.00056 -0.00021 -0.00333 -0.00354 2.07321 A19 2.12413 0.00078 0.00040 0.00373 0.00413 2.12827 A20 2.06613 -0.00062 -0.00033 -0.00349 -0.00382 2.06231 A21 2.09292 -0.00016 -0.00006 -0.00025 -0.00032 2.09261 A22 3.14572 -0.00007 0.00026 -0.00184 -0.00158 3.14414 A23 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D3 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D5 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D6 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 0.005898 0.000450 NO RMS Force 0.000975 0.000300 NO Maximum Displacement 0.044110 0.001800 NO RMS Displacement 0.007824 0.001200 NO Predicted change in Energy=-1.116238D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.058146 0.000000 0.070500 2 6 0 -0.056332 -0.000000 1.489084 3 6 0 1.166761 0.000000 2.230979 4 6 0 1.193205 0.000000 3.618557 5 6 0 0.010760 -0.000000 4.371172 6 6 0 -1.204485 -0.000000 3.669153 7 6 0 -1.247021 -0.000000 2.283128 8 1 0 -2.206091 -0.000000 1.770177 9 1 0 -2.144247 -0.000000 4.223681 10 1 0 0.034127 -0.000000 5.459061 11 1 0 2.157731 0.000000 4.129174 12 1 0 2.105407 0.000000 1.676661 13 6 0 -1.212368 -0.000000 -0.714822 14 7 0 -2.187032 -0.000000 -1.381621 15 1 0 0.897581 0.000000 -0.448683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418585 0.000000 3 C 2.483559 1.430512 0.000000 4 C 3.762258 2.469008 1.387830 0.000000 5 C 4.301224 2.882869 2.432440 1.401644 0.000000 6 C 3.776824 2.463932 2.773293 2.398225 1.403443 7 C 2.511801 1.431170 2.414345 2.781739 2.437610 8 H 2.739082 2.168059 3.404184 3.869332 3.417544 9 H 4.647658 3.440554 3.864406 3.391867 2.160048 10 H 5.389351 3.971008 3.421020 2.175068 1.088140 11 H 4.624170 3.445599 2.141300 1.091347 2.160566 12 H 2.694571 2.169861 1.090103 2.145477 3.412907 13 C 1.396051 2.488698 3.786555 4.956305 5.231002 14 N 2.576977 3.575029 4.929382 6.035544 6.158321 15 H 1.087642 2.159835 2.693148 4.077969 4.900761 6 7 8 9 10 6 C 0.000000 7 C 1.386678 0.000000 8 H 2.146934 1.087629 0.000000 9 H 1.091170 2.137934 2.454284 0.000000 10 H 2.176679 3.424601 4.315837 2.504291 0.000000 11 H 3.393541 3.873012 4.960626 4.303016 2.505653 12 H 3.863342 3.406842 4.312512 4.954479 4.312395 13 C 4.383982 2.998151 2.676323 5.025655 6.298459 14 N 5.145456 3.783386 3.151855 5.605466 7.192252 15 H 4.623338 3.473054 3.815248 5.575276 5.970510 11 12 13 14 15 11 H 0.000000 12 H 2.453071 0.000000 13 C 5.901005 4.089843 0.000000 14 N 7.017537 5.270495 1.180929 0.000000 15 H 4.748132 2.444572 2.126667 3.222609 0.000000 Stoichiometry C8H6N(1-) Framework group CS[SG(C8H6N)] Deg. of freedom 27 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.032079 -1.412577 0.000000 2 6 0 0.000000 -0.439337 0.000000 3 6 0 1.379365 -0.818435 0.000000 4 6 0 2.405834 0.115607 0.000000 5 6 0 2.140399 1.491888 -0.000000 6 6 0 0.795401 1.892679 -0.000000 7 6 0 -0.240994 0.971397 -0.000000 8 1 0 -1.272612 1.315923 -0.000000 9 1 0 0.552745 2.956526 -0.000000 10 1 0 2.946980 2.222282 -0.000000 11 1 0 3.439504 -0.234488 0.000000 12 1 0 1.621407 -1.881327 0.000000 13 6 0 -2.395687 -1.113359 -0.000000 14 7 0 -3.549814 -0.863193 -0.000000 15 1 0 -0.752771 -2.463744 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7292554 1.0142072 0.8351138 Standard basis: 6-31G(d) (6D, 7F) There are 111 symmetry adapted cartesian basis functions of A' symmetry. There are 36 symmetry adapted cartesian basis functions of A" symmetry. There are 111 symmetry adapted basis functions of A' symmetry. There are 36 symmetry adapted basis functions of A" symmetry. 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 359.5273008202 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 147 RedAO= T EigKep= 4.70D-04 NBF= 111 36 NBsUse= 147 1.00D-06 EigRej= -1.00D+00 NBFU= 111 36 Initial guess from the checkpoint file: "/scratch/webmo-1704971/93505/Gau-41887.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999999 -0.000000 -0.000000 -0.001205 Ang= -0.14 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") 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') ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=90866784. 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) = -363.220051738 A.U. after 12 cycles NFock= 12 Conv=0.26D-08 -V/T= 2.0096 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 -0.000827430 -0.000000000 -0.000983593 2 6 0.000163283 -0.000000000 0.000574710 3 6 0.000363295 0.000000000 -0.000213774 4 6 0.000274595 0.000000000 0.000207012 5 6 -0.000000263 -0.000000000 0.000836536 6 6 -0.000411946 -0.000000000 0.000346825 7 6 -0.000221332 -0.000000000 -0.000136975 8 1 -0.000193214 -0.000000000 -0.000070868 9 1 -0.000133934 -0.000000000 -0.000066509 10 1 0.000004742 0.000000000 -0.000104762 11 1 0.000123854 0.000000000 -0.000094006 12 1 0.000134879 0.000000000 -0.000061334 13 6 -0.000043136 -0.000000000 -0.000064088 14 7 0.000751013 0.000000000 0.000268970 15 1 0.000015594 0.000000000 -0.000438144 ------------------------------------------------------------------- Cartesian Forces: Max 0.000983593 RMS 0.000309799 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001216375 RMS 0.000291712 Search for a local minimum. Step number 4 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.03D-04 DEPred=-1.12D-04 R= 9.26D-01 TightC=F SS= 1.41D+00 RLast= 3.04D-02 DXNew= 8.4853D-01 9.1078D-02 Trust test= 9.26D-01 RLast= 3.04D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00237 0.00237 0.01252 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.04520 0.04528 0.14674 0.16000 Eigenvalues --- 0.16000 0.16000 0.16011 0.16151 0.17473 Eigenvalues --- 0.22006 0.22020 0.23085 0.25015 0.31195 Eigenvalues --- 0.34620 0.34805 0.34813 0.34813 0.34813 Eigenvalues --- 0.34834 0.38140 0.38254 0.40731 0.41686 Eigenvalues --- 0.41790 0.43217 0.47256 1.14053 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 RFO step: Lambda=-1.80875803D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.02516 -0.02516 Iteration 1 RMS(Cart)= 0.00420092 RMS(Int)= 0.00001681 Iteration 2 RMS(Cart)= 0.00001660 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 6.92D-10 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68074 0.00122 -0.00027 0.00311 0.00284 2.68358 R2 2.63815 -0.00070 0.00037 -0.00193 -0.00157 2.63659 R3 2.05535 0.00022 0.00007 0.00070 0.00076 2.05611 R4 2.70328 0.00046 0.00004 0.00104 0.00108 2.70435 R5 2.70452 0.00058 0.00004 0.00132 0.00136 2.70588 R6 2.62262 0.00053 -0.00012 0.00082 0.00069 2.62331 R7 2.06000 0.00015 0.00003 0.00044 0.00047 2.06047 R8 2.64872 0.00066 0.00000 0.00140 0.00141 2.65013 R9 2.06235 0.00007 0.00000 0.00017 0.00017 2.06252 R10 2.65212 0.00060 -0.00003 0.00122 0.00119 2.65331 R11 2.05629 -0.00010 -0.00003 -0.00035 -0.00039 2.05590 R12 2.62044 0.00059 -0.00011 0.00098 0.00087 2.62132 R13 2.06201 0.00008 0.00001 0.00023 0.00024 2.06225 R14 2.05532 0.00020 0.00004 0.00061 0.00064 2.05596 R15 2.23163 -0.00077 0.00001 -0.00066 -0.00065 2.23099 A1 2.16952 0.00044 0.00035 0.00255 0.00290 2.17242 A2 2.06715 0.00017 -0.00021 0.00097 0.00076 2.06791 A3 2.04651 -0.00061 -0.00014 -0.00352 -0.00366 2.04285 A4 2.11731 0.00003 0.00011 0.00038 0.00048 2.11780 A5 2.15767 0.00002 0.00008 0.00030 0.00039 2.15805 A6 2.00820 -0.00005 -0.00019 -0.00068 -0.00087 2.00734 A7 2.13509 -0.00001 0.00009 0.00009 0.00018 2.13527 A8 2.06291 0.00002 -0.00008 -0.00003 -0.00012 2.06279 A9 2.08518 -0.00001 -0.00001 -0.00006 -0.00006 2.08512 A10 2.11856 0.00012 0.00008 0.00069 0.00077 2.11933 A11 2.07674 -0.00021 -0.00011 -0.00135 -0.00146 2.07528 A12 2.08789 0.00009 0.00003 0.00066 0.00069 2.08858 A13 2.05093 -0.00013 -0.00014 -0.00078 -0.00092 2.05001 A14 2.11614 0.00006 0.00008 0.00036 0.00044 2.11658 A15 2.11612 0.00007 0.00006 0.00042 0.00048 2.11660 A16 2.12532 -0.00004 0.00006 0.00003 0.00009 2.12541 A17 2.08466 0.00015 0.00003 0.00086 0.00089 2.08555 A18 2.07321 -0.00011 -0.00009 -0.00089 -0.00098 2.07223 A19 2.12827 0.00011 0.00010 0.00065 0.00076 2.12902 A20 2.06231 -0.00002 -0.00010 -0.00025 -0.00034 2.06197 A21 2.09261 -0.00008 -0.00001 -0.00041 -0.00041 2.09219 A22 3.14414 0.00045 -0.00004 0.00919 0.00915 3.15329 A23 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D1 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D2 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D3 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D6 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D10 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 0.001216 0.000450 NO RMS Force 0.000292 0.000300 YES Maximum Displacement 0.024537 0.001800 NO RMS Displacement 0.004198 0.001200 NO Predicted change in Energy=-9.044741D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.060950 0.000000 0.069770 2 6 0 -0.057711 -0.000000 1.489855 3 6 0 1.166252 0.000000 2.231412 4 6 0 1.193671 0.000000 3.619338 5 6 0 0.011701 -0.000000 4.374083 6 6 0 -1.204469 -0.000000 3.672410 7 6 0 -1.247894 -0.000000 2.285950 8 1 0 -2.207800 -0.000000 1.773841 9 1 0 -2.144532 -0.000000 4.226679 10 1 0 0.036176 -0.000000 5.461744 11 1 0 2.159376 0.000000 4.127919 12 1 0 2.104762 0.000000 1.676371 13 6 0 -1.212993 -0.000000 -0.717274 14 7 0 -2.179951 -0.000000 -1.394605 15 1 0 0.894213 0.000000 -0.451292 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420089 0.000000 3 C 2.485703 1.431081 0.000000 4 C 3.764772 2.469951 1.388197 0.000000 5 C 4.304927 2.885064 2.433933 1.402388 0.000000 6 C 3.779769 2.465483 2.774310 2.398727 1.404071 7 C 2.514019 1.431888 2.414763 2.781936 2.438623 8 H 2.740954 2.168763 3.404938 3.869866 3.418691 9 H 4.649861 3.441661 3.865538 3.393002 2.161266 10 H 5.392849 3.972999 3.422297 2.175834 1.087936 11 H 4.625843 3.445991 2.140802 1.091440 2.161736 12 H 2.696567 2.170501 1.090353 2.145975 3.414463 13 C 1.395221 2.491204 3.788873 4.959661 5.236583 14 N 2.575765 3.581063 4.934073 6.043257 6.170990 15 H 1.088045 2.161992 2.696462 4.081631 4.905413 6 7 8 9 10 6 C 0.000000 7 C 1.387141 0.000000 8 H 2.147380 1.087968 0.000000 9 H 1.091298 2.137847 2.453654 0.000000 10 H 2.177364 3.425566 4.316950 2.506167 0.000000 11 H 3.394546 3.873286 4.961241 4.305041 2.507403 12 H 3.864607 3.407622 4.313664 4.955862 4.313710 13 C 4.389693 3.003427 2.682405 5.030948 6.304022 14 N 5.160059 3.796737 3.168569 5.621396 7.205605 15 H 4.627028 3.475790 3.817552 5.578296 5.974966 11 12 13 14 15 11 H 0.000000 12 H 2.452156 0.000000 13 C 5.903285 4.091092 0.000000 14 N 7.023392 5.271590 1.180587 0.000000 15 H 4.750770 2.447934 2.123926 3.215638 0.000000 Stoichiometry C8H6N(1-) Framework group CS[SG(C8H6N)] Deg. of freedom 27 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.033852 -1.410696 0.000000 2 6 0 -0.000000 -0.437144 -0.000000 3 6 0 1.379833 -0.816687 -0.000000 4 6 0 2.406940 0.117199 -0.000000 5 6 0 2.142959 1.494518 -0.000000 6 6 0 0.797455 1.895809 0.000000 7 6 0 -0.239587 0.974558 0.000000 8 1 0 -1.271272 1.319956 0.000000 9 1 0 0.554080 2.959623 0.000000 10 1 0 2.949914 2.224195 -0.000000 11 1 0 3.440048 -0.234837 -0.000000 12 1 0 1.621580 -1.879904 -0.000000 13 6 0 -2.397305 -1.114659 0.000000 14 7 0 -3.553863 -0.877680 0.000000 15 1 0 -0.755977 -2.462659 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7367949 1.0109918 0.8331660 Standard basis: 6-31G(d) (6D, 7F) There are 111 symmetry adapted cartesian basis functions of A' symmetry. There are 36 symmetry adapted cartesian basis functions of A" symmetry. There are 111 symmetry adapted basis functions of A' symmetry. There are 36 symmetry adapted basis functions of A" symmetry. 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 359.3232769675 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 147 RedAO= T EigKep= 4.71D-04 NBF= 111 36 NBsUse= 147 1.00D-06 EigRej= -1.00D+00 NBFU= 111 36 Initial guess from the checkpoint file: "/scratch/webmo-1704971/93505/Gau-41887.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 -0.000500 Ang= -0.06 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") 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') ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=90866784. 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) = -363.220058759 A.U. after 10 cycles NFock= 10 Conv=0.76D-08 -V/T= 2.0096 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 -0.000157724 -0.000000000 0.000542974 2 6 0.000080431 0.000000000 0.000082801 3 6 0.000030597 0.000000000 -0.000307044 4 6 -0.000017659 -0.000000000 0.000177496 5 6 0.000035470 0.000000000 -0.000067780 6 6 -0.000064608 -0.000000000 0.000156176 7 6 0.000010288 0.000000000 -0.000330629 8 1 -0.000023605 -0.000000000 0.000032739 9 1 0.000001420 0.000000000 -0.000031259 10 1 0.000013186 0.000000000 -0.000008189 11 1 0.000009294 0.000000000 -0.000009556 12 1 -0.000008942 -0.000000000 0.000049165 13 6 0.000261617 0.000000000 -0.000342677 14 7 -0.000121351 -0.000000000 0.000141117 15 1 -0.000048415 -0.000000000 -0.000085335 ------------------------------------------------------------------- Cartesian Forces: Max 0.000542974 RMS 0.000136590 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000415952 RMS 0.000077694 Search for a local minimum. Step number 5 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -7.02D-06 DEPred=-9.04D-06 R= 7.76D-01 TightC=F SS= 1.41D+00 RLast= 1.16D-02 DXNew= 8.4853D-01 3.4784D-02 Trust test= 7.76D-01 RLast= 1.16D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00237 0.00237 0.01251 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.04528 0.06247 0.12670 0.15987 Eigenvalues --- 0.16000 0.16001 0.16005 0.16024 0.17477 Eigenvalues --- 0.21973 0.22043 0.23164 0.25014 0.32349 Eigenvalues --- 0.34695 0.34801 0.34810 0.34813 0.34820 Eigenvalues --- 0.35013 0.38127 0.38237 0.41040 0.41687 Eigenvalues --- 0.41816 0.43023 0.46209 1.13960 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 RFO step: Lambda=-3.19268601D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.63993 0.38978 -0.02971 Iteration 1 RMS(Cart)= 0.00135598 RMS(Int)= 0.00000397 Iteration 2 RMS(Cart)= 0.00000383 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 ClnCor: largest displacement from symmetrization is 1.20D-10 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68358 -0.00026 -0.00134 0.00113 -0.00021 2.68337 R2 2.63659 -0.00000 0.00100 -0.00115 -0.00015 2.63644 R3 2.05611 -0.00000 -0.00020 0.00029 0.00010 2.05620 R4 2.70435 -0.00008 -0.00034 0.00034 -0.00001 2.70434 R5 2.70588 -0.00011 -0.00044 0.00042 -0.00002 2.70586 R6 2.62331 0.00012 -0.00040 0.00076 0.00036 2.62367 R7 2.06047 -0.00003 -0.00014 0.00013 -0.00001 2.06046 R8 2.65013 -0.00001 -0.00050 0.00070 0.00020 2.65033 R9 2.06252 0.00000 -0.00006 0.00009 0.00003 2.06255 R10 2.65331 0.00005 -0.00046 0.00074 0.00028 2.65359 R11 2.05590 -0.00001 0.00010 -0.00017 -0.00007 2.05583 R12 2.62132 0.00010 -0.00044 0.00079 0.00035 2.62167 R13 2.06225 -0.00002 -0.00008 0.00007 -0.00001 2.06225 R14 2.05596 0.00001 -0.00019 0.00029 0.00010 2.05606 R15 2.23099 0.00002 0.00025 -0.00032 -0.00007 2.23091 A1 2.17242 0.00008 -0.00063 0.00128 0.00065 2.17307 A2 2.06791 0.00006 -0.00052 0.00101 0.00049 2.06840 A3 2.04285 -0.00014 0.00115 -0.00229 -0.00114 2.04171 A4 2.11780 0.00000 -0.00005 0.00011 0.00006 2.11786 A5 2.15805 -0.00016 -0.00004 -0.00045 -0.00049 2.15756 A6 2.00734 0.00016 0.00009 0.00034 0.00042 2.00776 A7 2.13527 -0.00009 0.00004 -0.00034 -0.00030 2.13497 A8 2.06279 0.00008 -0.00006 0.00040 0.00034 2.06314 A9 2.08512 0.00000 0.00002 -0.00006 -0.00004 2.08508 A10 2.11933 -0.00002 -0.00019 0.00023 0.00004 2.11937 A11 2.07528 -0.00000 0.00040 -0.00063 -0.00023 2.07505 A12 2.08858 0.00002 -0.00021 0.00040 0.00019 2.08877 A13 2.05001 0.00005 0.00017 -0.00006 0.00011 2.05012 A14 2.11658 -0.00004 -0.00007 -0.00007 -0.00013 2.11645 A15 2.11660 -0.00001 -0.00010 0.00013 0.00002 2.11662 A16 2.12541 -0.00004 0.00004 -0.00018 -0.00014 2.12527 A17 2.08555 0.00005 -0.00028 0.00061 0.00032 2.08587 A18 2.07223 -0.00000 0.00025 -0.00043 -0.00018 2.07205 A19 2.12902 -0.00006 -0.00015 0.00002 -0.00013 2.12889 A20 2.06197 0.00007 0.00001 0.00028 0.00029 2.06226 A21 2.09219 -0.00001 0.00014 -0.00029 -0.00015 2.09204 A22 3.15329 -0.00042 -0.00334 -0.00269 -0.00603 3.14727 A23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D1 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D2 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D3 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D10 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D11 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D12 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 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 0.000416 0.000450 YES RMS Force 0.000078 0.000300 YES Maximum Displacement 0.008476 0.001800 NO RMS Displacement 0.001356 0.001200 NO Predicted change in Energy=-1.596228D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.060377 0.000000 0.069736 2 6 0 -0.057146 -0.000000 1.489709 3 6 0 1.166762 0.000000 2.231350 4 6 0 1.193669 0.000000 3.619476 5 6 0 0.011361 -0.000000 4.373885 6 6 0 -1.204783 -0.000000 3.671871 7 6 0 -1.247713 -0.000000 2.285210 8 1 0 -2.207560 -0.000000 1.772878 9 1 0 -2.145143 -0.000000 4.225627 10 1 0 0.035619 -0.000000 5.461514 11 1 0 2.159319 0.000000 4.128198 12 1 0 2.105496 0.000000 1.676699 13 6 0 -1.211840 -0.000000 -0.718018 14 7 0 -2.182393 -0.000000 -1.390120 15 1 0 0.894579 0.000000 -0.451814 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419977 0.000000 3 C 2.485648 1.431077 0.000000 4 C 3.764743 2.469908 1.388387 0.000000 5 C 4.304747 2.884990 2.434217 1.402493 0.000000 6 C 3.779556 2.465543 2.774766 2.399024 1.404218 7 C 2.513582 1.431877 2.415076 2.782196 2.438818 8 H 2.740637 2.168978 3.405326 3.870179 3.418896 9 H 4.649482 3.441654 3.865987 3.393388 2.161594 10 H 5.392633 3.972889 3.422492 2.175818 1.087900 11 H 4.625816 3.445917 2.140842 1.091457 2.161964 12 H 2.696912 2.170711 1.090348 2.146115 3.414706 13 C 1.395142 2.491461 3.788999 4.959872 5.236764 14 N 2.575681 3.579119 4.932736 6.041014 6.167359 15 H 1.088096 2.162242 2.696933 4.082261 4.905858 6 7 8 9 10 6 C 0.000000 7 C 1.387325 0.000000 8 H 2.147496 1.088021 0.000000 9 H 1.091294 2.137896 2.453543 0.000000 10 H 2.177480 3.425763 4.317162 2.506619 0.000000 11 H 3.394910 3.873561 4.961569 4.305564 2.507555 12 H 3.865056 3.407975 4.314128 4.956306 4.313840 13 C 4.389895 3.003442 2.682540 5.030972 6.304187 14 N 5.155529 3.792318 3.163098 5.615871 7.201699 15 H 4.627320 3.475732 3.817397 5.578383 5.975388 11 12 13 14 15 11 H 0.000000 12 H 2.452090 0.000000 13 C 5.903433 4.091379 0.000000 14 N 7.021560 5.271753 1.180549 0.000000 15 H 4.751429 2.448854 2.123173 3.216858 0.000000 Stoichiometry C8H6N(1-) Framework group CS[SG(C8H6N)] Deg. of freedom 27 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.034064 -1.411026 0.000000 2 6 0 -0.000000 -0.437863 0.000000 3 6 0 1.379740 -0.817732 -0.000000 4 6 0 2.406926 0.116349 -0.000000 5 6 0 2.142892 1.493764 -0.000000 6 6 0 0.797281 1.895213 -0.000000 7 6 0 -0.239849 0.973783 -0.000000 8 1 0 -1.271550 1.319301 0.000000 9 1 0 0.553656 2.958966 -0.000000 10 1 0 2.949898 2.223329 -0.000000 11 1 0 3.439991 -0.235866 -0.000000 12 1 0 1.621598 -1.880917 -0.000000 13 6 0 -2.397543 -1.115480 0.000000 14 7 0 -3.552699 -0.871943 0.000000 15 1 0 -0.757007 -2.463259 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7324385 1.0117180 0.8335241 Standard basis: 6-31G(d) (6D, 7F) There are 111 symmetry adapted cartesian basis functions of A' symmetry. There are 36 symmetry adapted cartesian basis functions of A" symmetry. There are 111 symmetry adapted basis functions of A' symmetry. There are 36 symmetry adapted basis functions of A" symmetry. 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 359.3342279106 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 147 RedAO= T EigKep= 4.72D-04 NBF= 111 36 NBsUse= 147 1.00D-06 EigRej= -1.00D+00 NBFU= 111 36 Initial guess from the checkpoint file: "/scratch/webmo-1704971/93505/Gau-41887.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 0.000000 0.000246 Ang= 0.03 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") 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') Keep R1 ints in memory in symmetry-blocked form, NReq=90866784. 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) = -363.220059529 A.U. after 9 cycles NFock= 9 Conv=0.48D-08 -V/T= 2.0096 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 0.000150882 0.000000000 0.000063816 2 6 -0.000006929 -0.000000000 0.000039720 3 6 -0.000036607 0.000000000 -0.000099569 4 6 -0.000082749 -0.000000000 0.000049863 5 6 0.000021874 0.000000000 -0.000171244 6 6 0.000050448 0.000000000 0.000006086 7 6 0.000008668 0.000000000 -0.000092071 8 1 0.000040226 0.000000000 0.000027499 9 1 0.000022087 0.000000000 -0.000005407 10 1 0.000007072 0.000000000 0.000017381 11 1 -0.000016295 -0.000000000 0.000008228 12 1 -0.000029555 -0.000000000 0.000033559 13 6 -0.000103706 -0.000000000 0.000250387 14 7 -0.000037783 0.000000000 -0.000160584 15 1 0.000012366 0.000000000 0.000032336 ------------------------------------------------------------------- Cartesian Forces: Max 0.000250387 RMS 0.000066236 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000243774 RMS 0.000055667 Search for a local minimum. Step number 6 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -7.70D-07 DEPred=-1.60D-06 R= 4.83D-01 Trust test= 4.83D-01 RLast= 6.31D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00237 0.00237 0.01251 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.04528 0.09428 0.13666 0.15786 Eigenvalues --- 0.16000 0.16001 0.16005 0.16057 0.17798 Eigenvalues --- 0.21710 0.22043 0.22367 0.24848 0.32072 Eigenvalues --- 0.34706 0.34808 0.34813 0.34815 0.34845 Eigenvalues --- 0.35135 0.37822 0.38148 0.40830 0.41694 Eigenvalues --- 0.41801 0.43035 0.50771 1.15076 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 RFO step: Lambda=-8.69600298D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.63396 0.34754 0.01119 0.00731 Iteration 1 RMS(Cart)= 0.00038590 RMS(Int)= 0.00000045 Iteration 2 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.04D-11 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68337 -0.00019 0.00010 -0.00053 -0.00043 2.68294 R2 2.63644 0.00007 -0.00002 0.00020 0.00017 2.63661 R3 2.05620 -0.00001 -0.00007 0.00003 -0.00003 2.05617 R4 2.70434 -0.00011 -0.00003 -0.00017 -0.00020 2.70414 R5 2.70586 -0.00012 -0.00003 -0.00019 -0.00022 2.70564 R6 2.62367 -0.00004 -0.00011 0.00010 -0.00000 2.62367 R7 2.06046 -0.00004 -0.00001 -0.00008 -0.00009 2.06036 R8 2.65033 -0.00013 -0.00010 -0.00011 -0.00021 2.65012 R9 2.06255 -0.00001 -0.00002 -0.00001 -0.00002 2.06253 R10 2.65359 -0.00009 -0.00011 -0.00001 -0.00012 2.65346 R11 2.05583 0.00002 0.00004 0.00000 0.00004 2.05588 R12 2.62167 -0.00006 -0.00011 0.00006 -0.00005 2.62162 R13 2.06225 -0.00002 -0.00000 -0.00004 -0.00005 2.06220 R14 2.05606 -0.00005 -0.00006 -0.00004 -0.00010 2.05596 R15 2.23091 0.00012 0.00003 0.00005 0.00009 2.23100 A1 2.17307 -0.00009 -0.00039 0.00005 -0.00034 2.17273 A2 2.06840 0.00001 -0.00013 0.00017 0.00004 2.06845 A3 2.04171 0.00008 0.00053 -0.00023 0.00030 2.04201 A4 2.11786 -0.00001 -0.00006 0.00001 -0.00005 2.11781 A5 2.15756 -0.00006 0.00015 -0.00037 -0.00022 2.15734 A6 2.00776 0.00006 -0.00008 0.00036 0.00027 2.00803 A7 2.13497 -0.00004 0.00008 -0.00023 -0.00015 2.13482 A8 2.06314 0.00003 -0.00010 0.00025 0.00015 2.06329 A9 2.08508 0.00001 0.00002 -0.00002 -0.00000 2.08508 A10 2.11937 -0.00001 -0.00005 -0.00003 -0.00008 2.11929 A11 2.07505 0.00002 0.00014 -0.00002 0.00012 2.07517 A12 2.08877 -0.00001 -0.00009 0.00005 -0.00005 2.08872 A13 2.05012 0.00004 0.00002 0.00015 0.00017 2.05029 A14 2.11645 -0.00003 0.00002 -0.00014 -0.00012 2.11632 A15 2.11662 -0.00001 -0.00003 -0.00001 -0.00005 2.11657 A16 2.12527 -0.00001 0.00003 -0.00009 -0.00006 2.12521 A17 2.08587 -0.00000 -0.00014 0.00012 -0.00002 2.08585 A18 2.07205 0.00001 0.00011 -0.00003 0.00008 2.07212 A19 2.12889 -0.00004 0.00000 -0.00017 -0.00016 2.12873 A20 2.06226 0.00003 -0.00007 0.00020 0.00013 2.06239 A21 2.09204 0.00001 0.00007 -0.00004 0.00003 2.09207 A22 3.14727 0.00024 0.00205 0.00020 0.00224 3.14951 A23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D1 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D2 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D3 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 D7 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D9 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D10 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 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 0.000244 0.000450 YES RMS Force 0.000056 0.000300 YES Maximum Displacement 0.001759 0.001800 YES RMS Displacement 0.000386 0.001200 YES Predicted change in Energy=-4.347912D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.42 -DE/DX = -0.0002 ! ! R2 R(1,13) 1.3951 -DE/DX = 0.0001 ! ! R3 R(1,15) 1.0881 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4311 -DE/DX = -0.0001 ! ! R5 R(2,7) 1.4319 -DE/DX = -0.0001 ! ! R6 R(3,4) 1.3884 -DE/DX = 0.0 ! ! R7 R(3,12) 1.0903 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4025 -DE/DX = -0.0001 ! ! R9 R(4,11) 1.0915 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4042 -DE/DX = -0.0001 ! ! R11 R(5,10) 1.0879 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3873 -DE/DX = -0.0001 ! ! R13 R(6,9) 1.0913 -DE/DX = 0.0 ! ! R14 R(7,8) 1.088 -DE/DX = 0.0 ! ! R15 R(13,14) 1.1805 -DE/DX = 0.0001 ! ! A1 A(2,1,13) 124.5077 -DE/DX = -0.0001 ! ! A2 A(2,1,15) 118.5108 -DE/DX = 0.0 ! ! A3 A(13,1,15) 116.9815 -DE/DX = 0.0001 ! ! A4 A(1,2,3) 121.3446 -DE/DX = 0.0 ! ! A5 A(1,2,7) 123.6193 -DE/DX = -0.0001 ! ! A6 A(3,2,7) 115.0361 -DE/DX = 0.0001 ! ! A7 A(2,3,4) 122.3247 -DE/DX = 0.0 ! ! A8 A(2,3,12) 118.2091 -DE/DX = 0.0 ! ! A9 A(4,3,12) 119.4662 -DE/DX = 0.0 ! ! A10 A(3,4,5) 121.4307 -DE/DX = 0.0 ! ! A11 A(3,4,11) 118.8916 -DE/DX = 0.0 ! ! A12 A(5,4,11) 119.6777 -DE/DX = 0.0 ! ! A13 A(4,5,6) 117.4633 -DE/DX = 0.0 ! ! A14 A(4,5,10) 121.2635 -DE/DX = 0.0 ! ! A15 A(6,5,10) 121.2732 -DE/DX = 0.0 ! ! A16 A(5,6,7) 121.7688 -DE/DX = 0.0 ! ! A17 A(5,6,9) 119.5116 -DE/DX = 0.0 ! ! A18 A(7,6,9) 118.7195 -DE/DX = 0.0 ! ! A19 A(2,7,6) 121.9764 -DE/DX = 0.0 ! ! A20 A(2,7,8) 118.1587 -DE/DX = 0.0 ! ! A21 A(6,7,8) 119.865 -DE/DX = 0.0 ! ! A22 L(1,13,14,8,-1) 180.325 -DE/DX = 0.0002 ! ! A23 L(1,13,14,8,-2) 180.0 -DE/DX = 0.0 ! ! D1 D(13,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(13,1,2,7) 0.0 -DE/DX = 0.0 ! ! D3 D(15,1,2,3) 0.0 -DE/DX = 0.0 ! ! D4 D(15,1,2,7) 180.0 -DE/DX = 0.0 ! ! D5 D(1,2,3,4) 180.0 -DE/DX = 0.0 ! ! D6 D(1,2,3,12) 0.0 -DE/DX = 0.0 ! ! D7 D(7,2,3,4) 0.0 -DE/DX = 0.0 ! ! D8 D(7,2,3,12) 180.0 -DE/DX = 0.0 ! ! D9 D(1,2,7,6) 180.0 -DE/DX = 0.0 ! ! D10 D(1,2,7,8) 0.0 -DE/DX = 0.0 ! ! D11 D(3,2,7,6) 0.0 -DE/DX = 0.0 ! ! D12 D(3,2,7,8) 180.0 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 180.0 -DE/DX = 0.0 ! ! D15 D(12,3,4,5) 180.0 -DE/DX = 0.0 ! ! D16 D(12,3,4,11) 0.0 -DE/DX = 0.0 ! ! D17 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D18 D(3,4,5,10) 180.0 -DE/DX = 0.0 ! ! D19 D(11,4,5,6) 180.0 -DE/DX = 0.0 ! ! D20 D(11,4,5,10) 0.0 -DE/DX = 0.0 ! ! D21 D(4,5,6,7) 0.0 -DE/DX = 0.0 ! ! D22 D(4,5,6,9) 180.0 -DE/DX = 0.0 ! ! D23 D(10,5,6,7) 180.0 -DE/DX = 0.0 ! ! D24 D(10,5,6,9) 0.0 -DE/DX = 0.0 ! ! D25 D(5,6,7,2) 0.0 -DE/DX = 0.0 ! ! D26 D(5,6,7,8) 180.0 -DE/DX = 0.0 ! ! D27 D(9,6,7,2) 180.0 -DE/DX = 0.0 ! ! D28 D(9,6,7,8) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.060377 0.000000 0.069736 2 6 0 -0.057146 -0.000000 1.489709 3 6 0 1.166762 0.000000 2.231350 4 6 0 1.193669 0.000000 3.619476 5 6 0 0.011361 -0.000000 4.373885 6 6 0 -1.204783 -0.000000 3.671871 7 6 0 -1.247713 -0.000000 2.285210 8 1 0 -2.207560 -0.000000 1.772878 9 1 0 -2.145143 -0.000000 4.225627 10 1 0 0.035619 -0.000000 5.461514 11 1 0 2.159319 0.000000 4.128198 12 1 0 2.105496 0.000000 1.676699 13 6 0 -1.211840 -0.000000 -0.718018 14 7 0 -2.182393 -0.000000 -1.390120 15 1 0 0.894579 0.000000 -0.451814 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419977 0.000000 3 C 2.485648 1.431077 0.000000 4 C 3.764743 2.469908 1.388387 0.000000 5 C 4.304747 2.884990 2.434217 1.402493 0.000000 6 C 3.779556 2.465543 2.774766 2.399024 1.404218 7 C 2.513582 1.431877 2.415076 2.782196 2.438818 8 H 2.740637 2.168978 3.405326 3.870179 3.418896 9 H 4.649482 3.441654 3.865987 3.393388 2.161594 10 H 5.392633 3.972889 3.422492 2.175818 1.087900 11 H 4.625816 3.445917 2.140842 1.091457 2.161964 12 H 2.696912 2.170711 1.090348 2.146115 3.414706 13 C 1.395142 2.491461 3.788999 4.959872 5.236764 14 N 2.575681 3.579119 4.932736 6.041014 6.167359 15 H 1.088096 2.162242 2.696933 4.082261 4.905858 6 7 8 9 10 6 C 0.000000 7 C 1.387325 0.000000 8 H 2.147496 1.088021 0.000000 9 H 1.091294 2.137896 2.453543 0.000000 10 H 2.177480 3.425763 4.317162 2.506619 0.000000 11 H 3.394910 3.873561 4.961569 4.305564 2.507555 12 H 3.865056 3.407975 4.314128 4.956306 4.313840 13 C 4.389895 3.003442 2.682540 5.030972 6.304187 14 N 5.155529 3.792318 3.163098 5.615871 7.201699 15 H 4.627320 3.475732 3.817397 5.578383 5.975388 11 12 13 14 15 11 H 0.000000 12 H 2.452090 0.000000 13 C 5.903433 4.091379 0.000000 14 N 7.021560 5.271753 1.180549 0.000000 15 H 4.751429 2.448854 2.123173 3.216858 0.000000 Stoichiometry C8H6N(1-) Framework group CS[SG(C8H6N)] Deg. of freedom 27 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.034064 -1.411026 -0.000000 2 6 0 0.000000 -0.437863 -0.000000 3 6 0 1.379740 -0.817732 -0.000000 4 6 0 2.406926 0.116349 -0.000000 5 6 0 2.142892 1.493764 0.000000 6 6 0 0.797281 1.895213 0.000000 7 6 0 -0.239849 0.973783 0.000000 8 1 0 -1.271550 1.319301 0.000000 9 1 0 0.553656 2.958966 0.000000 10 1 0 2.949898 2.223329 0.000000 11 1 0 3.439991 -0.235866 -0.000000 12 1 0 1.621598 -1.880917 -0.000000 13 6 0 -2.397543 -1.115480 -0.000000 14 7 0 -3.552699 -0.871943 0.000000 15 1 0 -0.757007 -2.463259 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7324385 1.0117180 0.8335241 ********************************************************************** 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") 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -14.11811 -10.03450 -10.03328 -10.03267 -10.02604 Alpha occ. eigenvalues -- -10.02012 -10.01859 -10.01435 -9.99088 -0.69190 Alpha occ. eigenvalues -- -0.68111 -0.60114 -0.57925 -0.51727 -0.43940 Alpha occ. eigenvalues -- -0.42708 -0.35640 -0.31606 -0.29949 -0.26340 Alpha occ. eigenvalues -- -0.25676 -0.24343 -0.20516 -0.19518 -0.17452 Alpha occ. eigenvalues -- -0.16022 -0.15925 -0.12316 -0.09788 -0.08981 Alpha occ. eigenvalues -- 0.01632 Alpha virt. eigenvalues -- 0.16317 0.17583 0.21826 0.24056 0.27585 Alpha virt. eigenvalues -- 0.29237 0.29928 0.30568 0.33036 0.33360 Alpha virt. eigenvalues -- 0.35702 0.40595 0.43632 0.45388 0.49015 Alpha virt. eigenvalues -- 0.49432 0.54903 0.58781 0.67215 0.67855 Alpha virt. eigenvalues -- 0.69738 0.70260 0.71888 0.72680 0.73671 Alpha virt. eigenvalues -- 0.74848 0.75441 0.76883 0.77444 0.77815 Alpha virt. eigenvalues -- 0.79340 0.79813 0.80990 0.84514 0.85249 Alpha virt. eigenvalues -- 0.89189 0.90857 0.93779 0.97949 0.98289 Alpha virt. eigenvalues -- 0.99653 1.01644 1.02435 1.04324 1.06091 Alpha virt. eigenvalues -- 1.08330 1.09116 1.10715 1.13748 1.17151 Alpha virt. eigenvalues -- 1.20031 1.22936 1.26154 1.32467 1.33802 Alpha virt. eigenvalues -- 1.37243 1.42405 1.49357 1.49930 1.56399 Alpha virt. eigenvalues -- 1.59390 1.60023 1.62320 1.62415 1.65241 Alpha virt. eigenvalues -- 1.66959 1.68533 1.74479 1.77232 1.82218 Alpha virt. eigenvalues -- 1.89230 1.94806 1.96693 2.02245 2.04855 Alpha virt. eigenvalues -- 2.07114 2.09302 2.14261 2.16529 2.16966 Alpha virt. eigenvalues -- 2.18876 2.20030 2.21303 2.27015 2.30449 Alpha virt. eigenvalues -- 2.33219 2.39495 2.40140 2.44247 2.48469 Alpha virt. eigenvalues -- 2.49785 2.54362 2.60477 2.73963 2.75170 Alpha virt. eigenvalues -- 2.80000 2.83815 2.89072 2.90504 2.93346 Alpha virt. eigenvalues -- 2.98678 3.01840 3.02154 3.15701 3.29977 Alpha virt. eigenvalues -- 3.53586 3.56565 4.23626 4.25266 4.28165 Alpha virt. eigenvalues -- 4.28867 4.38594 4.49257 4.53554 4.74508 Alpha virt. eigenvalues -- 4.93039 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.565310 0.489597 -0.066377 0.006953 0.000895 0.007506 2 C 0.489597 4.443544 0.479931 -0.004080 -0.030915 -0.004220 3 C -0.066377 0.479931 5.115852 0.530182 -0.042825 -0.049067 4 C 0.006953 -0.004080 0.530182 4.891155 0.538306 -0.019720 5 C 0.000895 -0.030915 -0.042825 0.538306 4.964029 0.536038 6 C 0.007506 -0.004220 -0.049067 -0.019720 0.536038 4.892843 7 C -0.081032 0.477594 -0.043179 -0.048866 -0.042239 0.521793 8 H -0.016099 -0.036169 0.007906 0.000327 0.004991 -0.056582 9 H -0.000215 0.003349 0.001088 0.005233 -0.052095 0.340806 10 H 0.000008 0.000663 0.005160 -0.049554 0.345701 -0.049098 11 H -0.000208 0.003627 -0.045307 0.339840 -0.051915 0.005307 12 H -0.013763 -0.041908 0.337244 -0.060358 0.005518 0.000320 13 C 0.312992 -0.000134 0.005480 -0.000228 0.000001 0.000481 14 N -0.148229 -0.002133 -0.000066 -0.000000 -0.000000 0.000027 15 H 0.331691 -0.024469 -0.014602 0.000010 0.000013 -0.000238 7 8 9 10 11 12 1 C -0.081032 -0.016099 -0.000215 0.000008 -0.000208 -0.013763 2 C 0.477594 -0.036169 0.003349 0.000663 0.003627 -0.041908 3 C -0.043179 0.007906 0.001088 0.005160 -0.045307 0.337244 4 C -0.048866 0.000327 0.005233 -0.049554 0.339840 -0.060358 5 C -0.042239 0.004991 -0.052095 0.345701 -0.051915 0.005518 6 C 0.521793 -0.056582 0.340806 -0.049098 0.005307 0.000320 7 C 5.148742 0.342532 -0.043387 0.005073 0.000998 0.008286 8 H 0.342532 0.645005 -0.006933 -0.000193 0.000021 -0.000199 9 H -0.043387 -0.006933 0.695159 -0.006553 -0.000261 0.000022 10 H 0.005073 -0.000193 -0.006553 0.703950 -0.006642 -0.000213 11 H 0.000998 0.000021 -0.000261 -0.006642 0.703558 -0.007924 12 H 0.008286 -0.000199 0.000022 -0.000213 -0.007924 0.703646 13 C -0.022439 0.013958 -0.000006 0.000000 0.000001 -0.000024 14 N -0.000800 0.002825 -0.000000 0.000000 -0.000000 -0.000001 15 H 0.007471 0.000159 0.000003 -0.000000 -0.000012 0.009236 13 14 15 1 C 0.312992 -0.148229 0.331691 2 C -0.000134 -0.002133 -0.024469 3 C 0.005480 -0.000066 -0.014602 4 C -0.000228 -0.000000 0.000010 5 C 0.000001 -0.000000 0.000013 6 C 0.000481 0.000027 -0.000238 7 C -0.022439 -0.000800 0.007471 8 H 0.013958 0.002825 0.000159 9 H -0.000006 -0.000000 0.000003 10 H 0.000000 0.000000 -0.000000 11 H 0.000001 -0.000000 -0.000012 12 H -0.000024 -0.000001 0.009236 13 C 4.595775 0.892072 -0.050402 14 N 0.892072 6.884483 0.000982 15 H -0.050402 0.000982 0.670277 Mulliken charges: 1 1 C -0.389027 2 C 0.245722 3 C -0.221420 4 C -0.129200 5 C -0.175504 6 C -0.126194 7 C -0.230547 8 H 0.098452 9 H 0.063790 10 H 0.051698 11 H 0.058918 12 H 0.060119 13 C 0.252470 14 N -0.629159 15 H 0.069882 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.319145 2 C 0.245722 3 C -0.161300 4 C -0.070282 5 C -0.123806 6 C -0.062405 7 C -0.132096 13 C 0.252470 14 N -0.629159 Electronic spatial extent (au): = 1326.7186 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 6.0331 Y= 1.4261 Z= 0.0000 Tot= 6.1994 Quadrupole moment (field-independent basis, Debye-Ang): XX= -90.5264 YY= -57.7655 ZZ= -58.2546 XY= -9.9821 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -21.6776 YY= 11.0833 ZZ= 10.5942 XY= -9.9821 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 115.9666 YYY= 0.2489 ZZZ= 0.0000 XYY= 3.4253 XXY= 23.8137 XXZ= -0.0000 XZZ= -2.3595 YZZ= -0.1152 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1761.6284 YYYY= -545.3385 ZZZZ= -61.0474 XXXY= -300.7608 XXXZ= 0.0000 YYYX= -200.5701 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -329.4701 XXZZ= -236.5667 YYZZ= -111.2250 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -69.1504 N-N= 3.593342279106D+02 E-N=-1.571891608565D+03 KE= 3.597671330935D+02 Symmetry A' KE= 3.483681383977D+02 Symmetry A" KE= 1.139899469584D+01 B after Tr= -0.059840 0.000000 -0.003742 Rot= 0.999984 -0.000000 -0.005694 -0.000000 Ang= -0.65 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,5,B5,4,A4,3,D3,0 C,2,B6,3,A5,4,D4,0 H,7,B7,2,A6,3,D5,0 H,6,B8,5,A7,4,D6,0 H,5,B9,4,A8,3,D7,0 H,4,B10,3,A9,2,D8,0 H,3,B11,2,A10,7,D9,0 C,1,B12,2,A11,3,D10,0 N,13,B13,2,A12,3,D11,0 H,1,B14,2,A13,3,D12,0 Variables: B1=1.41997707 B2=1.43107714 B3=1.38838714 B4=1.40249284 B5=1.4042181 B6=1.43187701 B7=1.08802138 B8=1.09129435 B9=1.08789968 B10=1.09145698 B11=1.0903479 B12=1.39514235 B13=1.18054897 B14=1.08809629 A1=121.34459994 A2=122.32468858 A3=121.43074131 A4=117.46326492 A5=115.0361244 A6=118.15865271 A7=119.51162432 A8=121.26350174 A9=118.89156 A10=118.20906398 A11=124.5076898 A12=152.3129791 A13=118.51079564 D1=180. D2=0. D3=0. D4=0. D5=180. D6=180. D7=180. D8=180. D9=180. D10=180. D11=180. D12=0. Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FOpt\RB3LYP\6-31G(d)\C8H6N1(1-)\ANZOVINO\09-Jan-2 024\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C8H6N(-1)\\-1,1\C ,-0.0603768916,0.0000000012,0.0697355078\C,-0.0571459281,-0.0000000001 ,1.4897089029\C,1.1667621379,0.0000000023,2.2313495295\C,1.1936689773, 0.000000001,3.6194759216\C,0.0113606706,-0.0000000027,4.3738851125\C,- 1.2047825689,-0.0000000051,3.6718708067\C,-1.2477130903,-0.0000000039, 2.2852097622\H,-2.2075601845,-0.0000000058,1.7728777578\H,-2.145142817 5,-0.000000008,4.2256270359\H,0.0356188444,-0.0000000036,5.4615143069\ H,2.1593188946,0.000000003,4.1281984081\H,2.1054959856,0.0000000052,1. 6766989112\C,-1.2118395785,-0.0000000009,-0.7180181707\N,-2.1823933841 ,-0.0000000028,-1.3901202395\H,0.8945786607,0.0000000041,-0.4518135529 \\Version=ES64L-G16RevC.01\State=1-A'\HF=-363.2200595\RMSD=4.752e-09\R MSF=6.624e-05\Dipole=1.2229564,0.,2.110268\Quadrupole=4.1544803,7.8765 628,-12.0310431,0.,-11.7430839,0.\PG=CS [SG(C8H6N1)]\\@ The archive entry for this job was punched. IT IS NOT EASY TO DESCRIBE THE SEA WITH THE MOUTH -- KOKYU Job cpu time: 0 days 0 hours 2 minutes 41.4 seconds. Elapsed time: 0 days 0 hours 2 minutes 42.0 seconds. File lengths (MBytes): RWF= 15 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Tue Jan 9 11:57:12 2024. 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-1704971/93505/Gau-41887.chk" --------- C8H6N(-1) --------- Charge = -1 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.0603768916,0.0000000012,0.0697355078 C,0,-0.0571459281,-0.0000000001,1.4897089029 C,0,1.1667621379,0.0000000023,2.2313495295 C,0,1.1936689773,0.000000001,3.6194759216 C,0,0.0113606706,-0.0000000027,4.3738851125 C,0,-1.2047825689,-0.0000000051,3.6718708067 C,0,-1.2477130903,-0.0000000039,2.2852097622 H,0,-2.2075601845,-0.0000000058,1.7728777578 H,0,-2.1451428175,-0.000000008,4.2256270359 H,0,0.0356188444,-0.0000000036,5.4615143069 H,0,2.1593188946,0.000000003,4.1281984081 H,0,2.1054959856,0.0000000052,1.6766989112 C,0,-1.2118395785,-0.0000000009,-0.7180181707 N,0,-2.1823933841,-0.0000000028,-1.3901202395 H,0,0.8945786607,0.0000000041,-0.4518135529 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.42 calculate D2E/DX2 analytically ! ! R2 R(1,13) 1.3951 calculate D2E/DX2 analytically ! ! R3 R(1,15) 1.0881 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4311 calculate D2E/DX2 analytically ! ! R5 R(2,7) 1.4319 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3884 calculate D2E/DX2 analytically ! ! R7 R(3,12) 1.0903 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4025 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.0915 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.4042 calculate D2E/DX2 analytically ! ! R11 R(5,10) 1.0879 calculate D2E/DX2 analytically ! ! R12 R(6,7) 1.3873 calculate D2E/DX2 analytically ! ! R13 R(6,9) 1.0913 calculate D2E/DX2 analytically ! ! R14 R(7,8) 1.088 calculate D2E/DX2 analytically ! ! R15 R(13,14) 1.1805 calculate D2E/DX2 analytically ! ! A1 A(2,1,13) 124.5077 calculate D2E/DX2 analytically ! ! A2 A(2,1,15) 118.5108 calculate D2E/DX2 analytically ! ! A3 A(13,1,15) 116.9815 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.3446 calculate D2E/DX2 analytically ! ! A5 A(1,2,7) 123.6193 calculate D2E/DX2 analytically ! ! A6 A(3,2,7) 115.0361 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 122.3247 calculate D2E/DX2 analytically ! ! A8 A(2,3,12) 118.2091 calculate D2E/DX2 analytically ! ! A9 A(4,3,12) 119.4662 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 121.4307 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 118.8916 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 119.6777 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 117.4633 calculate D2E/DX2 analytically ! ! A14 A(4,5,10) 121.2635 calculate D2E/DX2 analytically ! ! A15 A(6,5,10) 121.2732 calculate D2E/DX2 analytically ! ! A16 A(5,6,7) 121.7688 calculate D2E/DX2 analytically ! ! A17 A(5,6,9) 119.5116 calculate D2E/DX2 analytically ! ! A18 A(7,6,9) 118.7195 calculate D2E/DX2 analytically ! ! A19 A(2,7,6) 121.9764 calculate D2E/DX2 analytically ! ! A20 A(2,7,8) 118.1587 calculate D2E/DX2 analytically ! ! A21 A(6,7,8) 119.865 calculate D2E/DX2 analytically ! ! A22 L(1,13,14,8,-1) 180.325 calculate D2E/DX2 analytically ! ! A23 L(1,13,14,8,-2) 180.0 calculate D2E/DX2 analytically ! ! D1 D(13,1,2,3) 180.0 calculate D2E/DX2 analytically ! ! D2 D(13,1,2,7) 0.0 calculate D2E/DX2 analytically ! ! D3 D(15,1,2,3) 0.0 calculate D2E/DX2 analytically ! ! D4 D(15,1,2,7) 180.0 calculate D2E/DX2 analytically ! ! D5 D(1,2,3,4) 180.0 calculate D2E/DX2 analytically ! ! D6 D(1,2,3,12) 0.0 calculate D2E/DX2 analytically ! ! D7 D(7,2,3,4) 0.0 calculate D2E/DX2 analytically ! ! D8 D(7,2,3,12) 180.0 calculate D2E/DX2 analytically ! ! D9 D(1,2,7,6) 180.0 calculate D2E/DX2 analytically ! ! D10 D(1,2,7,8) 0.0 calculate D2E/DX2 analytically ! ! D11 D(3,2,7,6) 0.0 calculate D2E/DX2 analytically ! ! D12 D(3,2,7,8) 180.0 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) 180.0 calculate D2E/DX2 analytically ! ! D15 D(12,3,4,5) 180.0 calculate D2E/DX2 analytically ! ! D16 D(12,3,4,11) 0.0 calculate D2E/DX2 analytically ! ! D17 D(3,4,5,6) 0.0 calculate D2E/DX2 analytically ! ! D18 D(3,4,5,10) 180.0 calculate D2E/DX2 analytically ! ! D19 D(11,4,5,6) 180.0 calculate D2E/DX2 analytically ! ! D20 D(11,4,5,10) 0.0 calculate D2E/DX2 analytically ! ! D21 D(4,5,6,7) 0.0 calculate D2E/DX2 analytically ! ! D22 D(4,5,6,9) 180.0 calculate D2E/DX2 analytically ! ! D23 D(10,5,6,7) 180.0 calculate D2E/DX2 analytically ! ! D24 D(10,5,6,9) 0.0 calculate D2E/DX2 analytically ! ! D25 D(5,6,7,2) 0.0 calculate D2E/DX2 analytically ! ! D26 D(5,6,7,8) 180.0 calculate D2E/DX2 analytically ! ! D27 D(9,6,7,2) 180.0 calculate D2E/DX2 analytically ! ! D28 D(9,6,7,8) 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 -0.060377 0.000000 0.069736 2 6 0 -0.057146 -0.000000 1.489709 3 6 0 1.166762 0.000000 2.231350 4 6 0 1.193669 0.000000 3.619476 5 6 0 0.011361 -0.000000 4.373885 6 6 0 -1.204783 -0.000000 3.671871 7 6 0 -1.247713 -0.000000 2.285210 8 1 0 -2.207560 -0.000000 1.772878 9 1 0 -2.145143 -0.000000 4.225627 10 1 0 0.035619 -0.000000 5.461514 11 1 0 2.159319 0.000000 4.128198 12 1 0 2.105496 0.000000 1.676699 13 6 0 -1.211840 -0.000000 -0.718018 14 7 0 -2.182393 -0.000000 -1.390120 15 1 0 0.894579 0.000000 -0.451814 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419977 0.000000 3 C 2.485648 1.431077 0.000000 4 C 3.764743 2.469908 1.388387 0.000000 5 C 4.304747 2.884990 2.434217 1.402493 0.000000 6 C 3.779556 2.465543 2.774766 2.399024 1.404218 7 C 2.513582 1.431877 2.415076 2.782196 2.438818 8 H 2.740637 2.168978 3.405326 3.870179 3.418896 9 H 4.649482 3.441654 3.865987 3.393388 2.161594 10 H 5.392633 3.972889 3.422492 2.175818 1.087900 11 H 4.625816 3.445917 2.140842 1.091457 2.161964 12 H 2.696912 2.170711 1.090348 2.146115 3.414706 13 C 1.395142 2.491461 3.788999 4.959872 5.236764 14 N 2.575681 3.579119 4.932736 6.041014 6.167359 15 H 1.088096 2.162242 2.696933 4.082261 4.905858 6 7 8 9 10 6 C 0.000000 7 C 1.387325 0.000000 8 H 2.147496 1.088021 0.000000 9 H 1.091294 2.137896 2.453543 0.000000 10 H 2.177480 3.425763 4.317162 2.506619 0.000000 11 H 3.394910 3.873561 4.961569 4.305564 2.507555 12 H 3.865056 3.407975 4.314128 4.956306 4.313840 13 C 4.389895 3.003442 2.682540 5.030972 6.304187 14 N 5.155529 3.792318 3.163098 5.615871 7.201699 15 H 4.627320 3.475732 3.817397 5.578383 5.975388 11 12 13 14 15 11 H 0.000000 12 H 2.452090 0.000000 13 C 5.903433 4.091379 0.000000 14 N 7.021560 5.271753 1.180549 0.000000 15 H 4.751429 2.448854 2.123173 3.216858 0.000000 Stoichiometry C8H6N(1-) Framework group CS[SG(C8H6N)] Deg. of freedom 27 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.034064 -1.411026 -0.000000 2 6 0 -0.000000 -0.437863 -0.000000 3 6 0 1.379740 -0.817732 -0.000000 4 6 0 2.406926 0.116349 -0.000000 5 6 0 2.142892 1.493764 -0.000000 6 6 0 0.797281 1.895213 0.000000 7 6 0 -0.239849 0.973783 0.000000 8 1 0 -1.271550 1.319301 0.000000 9 1 0 0.553656 2.958966 0.000000 10 1 0 2.949898 2.223329 -0.000000 11 1 0 3.439991 -0.235866 -0.000000 12 1 0 1.621598 -1.880917 -0.000000 13 6 0 -2.397543 -1.115480 0.000000 14 7 0 -3.552699 -0.871943 0.000000 15 1 0 -0.757007 -2.463259 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7324385 1.0117180 0.8335241 Standard basis: 6-31G(d) (6D, 7F) There are 111 symmetry adapted cartesian basis functions of A' symmetry. There are 36 symmetry adapted cartesian basis functions of A" symmetry. There are 111 symmetry adapted basis functions of A' symmetry. There are 36 symmetry adapted basis functions of A" symmetry. 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 359.3342279106 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 147 RedAO= T EigKep= 4.72D-04 NBF= 111 36 NBsUse= 147 1.00D-06 EigRej= -1.00D+00 NBFU= 111 36 Initial guess from the checkpoint file: "/scratch/webmo-1704971/93505/Gau-41887.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") 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') Keep R1 ints in memory in symmetry-blocked form, NReq=90866784. 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) = -363.220059529 A.U. after 1 cycles NFock= 1 Conv=0.24D-08 -V/T= 2.0096 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 147 NBasis= 147 NAE= 31 NBE= 31 NFC= 0 NFV= 0 NROrb= 147 NOA= 31 NOB= 31 NVA= 116 NVB= 116 **** Warning!!: The largest alpha MO coefficient is 0.11019051D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 16 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=90873126. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 45 vectors produced by pass 0 Test12= 7.49D-15 2.08D-09 XBig12= 2.98D+02 1.42D+01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 7.49D-15 2.08D-09 XBig12= 4.27D+01 1.43D+00. 45 vectors produced by pass 2 Test12= 7.49D-15 2.08D-09 XBig12= 6.78D-01 9.75D-02. 45 vectors produced by pass 3 Test12= 7.49D-15 2.08D-09 XBig12= 1.15D-03 4.69D-03. 45 vectors produced by pass 4 Test12= 7.49D-15 2.08D-09 XBig12= 1.20D-06 2.17D-04. 35 vectors produced by pass 5 Test12= 7.49D-15 2.08D-09 XBig12= 1.10D-09 4.12D-06. 6 vectors produced by pass 6 Test12= 7.49D-15 2.08D-09 XBig12= 7.23D-13 1.16D-07. 1 vectors produced by pass 7 Test12= 7.49D-15 2.08D-09 XBig12= 3.69D-16 2.67D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 267 with 48 vectors. Isotropic polarizability for W= 0.000000 96.77 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") 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -14.11811 -10.03450 -10.03328 -10.03267 -10.02604 Alpha occ. eigenvalues -- -10.02012 -10.01859 -10.01435 -9.99088 -0.69190 Alpha occ. eigenvalues -- -0.68111 -0.60114 -0.57925 -0.51727 -0.43940 Alpha occ. eigenvalues -- -0.42708 -0.35640 -0.31606 -0.29949 -0.26340 Alpha occ. eigenvalues -- -0.25676 -0.24343 -0.20516 -0.19518 -0.17452 Alpha occ. eigenvalues -- -0.16022 -0.15925 -0.12316 -0.09788 -0.08981 Alpha occ. eigenvalues -- 0.01632 Alpha virt. eigenvalues -- 0.16317 0.17583 0.21826 0.24056 0.27585 Alpha virt. eigenvalues -- 0.29237 0.29928 0.30568 0.33036 0.33360 Alpha virt. eigenvalues -- 0.35702 0.40595 0.43632 0.45388 0.49015 Alpha virt. eigenvalues -- 0.49432 0.54903 0.58781 0.67215 0.67855 Alpha virt. eigenvalues -- 0.69738 0.70260 0.71888 0.72680 0.73671 Alpha virt. eigenvalues -- 0.74848 0.75441 0.76883 0.77444 0.77815 Alpha virt. eigenvalues -- 0.79340 0.79813 0.80990 0.84514 0.85249 Alpha virt. eigenvalues -- 0.89189 0.90857 0.93779 0.97949 0.98289 Alpha virt. eigenvalues -- 0.99653 1.01644 1.02435 1.04324 1.06091 Alpha virt. eigenvalues -- 1.08330 1.09116 1.10715 1.13748 1.17151 Alpha virt. eigenvalues -- 1.20031 1.22936 1.26154 1.32467 1.33802 Alpha virt. eigenvalues -- 1.37243 1.42405 1.49357 1.49930 1.56399 Alpha virt. eigenvalues -- 1.59390 1.60023 1.62320 1.62415 1.65241 Alpha virt. eigenvalues -- 1.66959 1.68533 1.74479 1.77232 1.82218 Alpha virt. eigenvalues -- 1.89230 1.94806 1.96693 2.02245 2.04855 Alpha virt. eigenvalues -- 2.07114 2.09302 2.14261 2.16529 2.16966 Alpha virt. eigenvalues -- 2.18876 2.20030 2.21303 2.27015 2.30449 Alpha virt. eigenvalues -- 2.33219 2.39495 2.40140 2.44247 2.48469 Alpha virt. eigenvalues -- 2.49785 2.54362 2.60477 2.73963 2.75170 Alpha virt. eigenvalues -- 2.80000 2.83815 2.89072 2.90504 2.93346 Alpha virt. eigenvalues -- 2.98678 3.01840 3.02154 3.15701 3.29977 Alpha virt. eigenvalues -- 3.53586 3.56565 4.23626 4.25266 4.28165 Alpha virt. eigenvalues -- 4.28867 4.38594 4.49257 4.53554 4.74508 Alpha virt. eigenvalues -- 4.93039 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.565310 0.489597 -0.066377 0.006953 0.000895 0.007506 2 C 0.489597 4.443544 0.479931 -0.004080 -0.030915 -0.004220 3 C -0.066377 0.479931 5.115852 0.530182 -0.042825 -0.049067 4 C 0.006953 -0.004080 0.530182 4.891155 0.538306 -0.019720 5 C 0.000895 -0.030915 -0.042825 0.538306 4.964029 0.536038 6 C 0.007506 -0.004220 -0.049067 -0.019720 0.536038 4.892843 7 C -0.081032 0.477594 -0.043179 -0.048866 -0.042239 0.521793 8 H -0.016099 -0.036169 0.007906 0.000327 0.004991 -0.056582 9 H -0.000215 0.003349 0.001088 0.005233 -0.052095 0.340806 10 H 0.000008 0.000663 0.005160 -0.049554 0.345701 -0.049098 11 H -0.000208 0.003627 -0.045307 0.339840 -0.051915 0.005307 12 H -0.013763 -0.041908 0.337244 -0.060358 0.005518 0.000320 13 C 0.312992 -0.000134 0.005480 -0.000228 0.000001 0.000481 14 N -0.148229 -0.002133 -0.000066 -0.000000 -0.000000 0.000027 15 H 0.331691 -0.024469 -0.014602 0.000010 0.000013 -0.000238 7 8 9 10 11 12 1 C -0.081032 -0.016099 -0.000215 0.000008 -0.000208 -0.013763 2 C 0.477594 -0.036169 0.003349 0.000663 0.003627 -0.041908 3 C -0.043179 0.007906 0.001088 0.005160 -0.045307 0.337244 4 C -0.048866 0.000327 0.005233 -0.049554 0.339840 -0.060358 5 C -0.042239 0.004991 -0.052095 0.345701 -0.051915 0.005518 6 C 0.521793 -0.056582 0.340806 -0.049098 0.005307 0.000320 7 C 5.148743 0.342532 -0.043387 0.005073 0.000998 0.008286 8 H 0.342532 0.645005 -0.006933 -0.000193 0.000021 -0.000199 9 H -0.043387 -0.006933 0.695159 -0.006553 -0.000261 0.000022 10 H 0.005073 -0.000193 -0.006553 0.703950 -0.006642 -0.000213 11 H 0.000998 0.000021 -0.000261 -0.006642 0.703558 -0.007924 12 H 0.008286 -0.000199 0.000022 -0.000213 -0.007924 0.703646 13 C -0.022439 0.013958 -0.000006 0.000000 0.000001 -0.000024 14 N -0.000800 0.002825 -0.000000 0.000000 -0.000000 -0.000001 15 H 0.007471 0.000159 0.000003 -0.000000 -0.000012 0.009236 13 14 15 1 C 0.312992 -0.148229 0.331691 2 C -0.000134 -0.002133 -0.024469 3 C 0.005480 -0.000066 -0.014602 4 C -0.000228 -0.000000 0.000010 5 C 0.000001 -0.000000 0.000013 6 C 0.000481 0.000027 -0.000238 7 C -0.022439 -0.000800 0.007471 8 H 0.013958 0.002825 0.000159 9 H -0.000006 -0.000000 0.000003 10 H 0.000000 0.000000 -0.000000 11 H 0.000001 -0.000000 -0.000012 12 H -0.000024 -0.000001 0.009236 13 C 4.595775 0.892072 -0.050402 14 N 0.892072 6.884483 0.000982 15 H -0.050402 0.000982 0.670277 Mulliken charges: 1 1 C -0.389027 2 C 0.245722 3 C -0.221420 4 C -0.129199 5 C -0.175504 6 C -0.126194 7 C -0.230548 8 H 0.098452 9 H 0.063790 10 H 0.051698 11 H 0.058918 12 H 0.060119 13 C 0.252470 14 N -0.629159 15 H 0.069882 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.319145 2 C 0.245722 3 C -0.161301 4 C -0.070281 5 C -0.123806 6 C -0.062404 7 C -0.132096 13 C 0.252470 14 N -0.629159 APT charges: 1 1 C -0.799123 2 C 0.661652 3 C -0.321124 4 C 0.246110 5 C -0.397796 6 C 0.247568 7 C -0.270278 8 H 0.009525 9 H -0.043222 10 H -0.039416 11 H -0.050665 12 H -0.033094 13 C 0.647070 14 N -0.839127 15 H -0.018079 Sum of APT charges = -1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.817202 2 C 0.661652 3 C -0.354218 4 C 0.195445 5 C -0.437212 6 C 0.204346 7 C -0.260753 13 C 0.647070 14 N -0.839127 Electronic spatial extent (au): = 1326.7186 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 6.0331 Y= 1.4261 Z= -0.0000 Tot= 6.1994 Quadrupole moment (field-independent basis, Debye-Ang): XX= -90.5264 YY= -57.7655 ZZ= -58.2546 XY= -9.9821 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -21.6776 YY= 11.0833 ZZ= 10.5942 XY= -9.9821 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 115.9666 YYY= 0.2489 ZZZ= 0.0000 XYY= 3.4253 XXY= 23.8137 XXZ= -0.0000 XZZ= -2.3595 YZZ= -0.1152 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1761.6283 YYYY= -545.3385 ZZZZ= -61.0474 XXXY= -300.7608 XXXZ= 0.0000 YYYX= -200.5701 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -329.4701 XXZZ= -236.5667 YYZZ= -111.2250 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= -69.1504 N-N= 3.593342279106D+02 E-N=-1.571891608459D+03 KE= 3.597671328762D+02 Symmetry A' KE= 3.483681382270D+02 Symmetry A" KE= 1.139899464910D+01 Exact polarizability: 155.836 26.074 103.491 0.000 0.000 30.976 Approx polarizability: 275.879 44.191 175.186 -0.000 0.000 46.478 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.0007 -0.0003 0.0007 3.1448 5.3699 8.4331 Low frequencies --- 95.3406 123.3011 216.0078 Diagonal vibrational polarizability: 14.7638119 11.4329213 12.4353742 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 -- 95.3391 123.3007 216.0077 Red. masses -- 5.6307 7.2652 4.0848 Frc consts -- 0.0302 0.0651 0.1123 IR Inten -- 1.1824 5.8623 0.0696 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.28 0.06 -0.19 0.00 0.00 -0.00 0.30 2 6 0.00 -0.00 -0.20 0.05 -0.18 0.00 -0.00 -0.00 -0.08 3 6 0.00 -0.00 0.00 0.09 -0.04 0.00 0.00 0.00 -0.25 4 6 -0.00 0.00 0.21 -0.02 0.09 -0.00 0.00 0.00 -0.04 5 6 -0.00 0.00 0.19 -0.17 0.05 -0.00 -0.00 0.00 0.23 6 6 -0.00 -0.00 -0.08 -0.22 -0.09 0.00 -0.00 -0.00 0.02 7 6 -0.00 -0.00 -0.28 -0.10 -0.21 0.00 -0.00 -0.00 -0.21 8 1 -0.00 -0.00 -0.46 -0.14 -0.33 0.00 -0.00 -0.00 -0.30 9 1 -0.00 -0.00 -0.13 -0.34 -0.12 0.00 -0.00 -0.00 0.07 10 1 -0.00 0.00 0.36 -0.25 0.14 -0.00 -0.00 0.00 0.46 11 1 0.00 0.00 0.41 0.02 0.21 -0.00 0.00 0.00 -0.06 12 1 0.00 -0.00 0.06 0.21 -0.01 0.00 0.00 0.00 -0.39 13 6 0.00 0.00 0.03 0.12 0.04 -0.00 0.00 -0.00 0.11 14 7 0.00 0.00 0.34 0.21 0.47 -0.00 0.00 0.00 -0.10 15 1 -0.00 -0.00 -0.26 -0.01 -0.21 0.00 0.00 -0.00 0.51 4 5 6 A' A" A' Frequencies -- 349.3914 424.8827 457.1314 Red. masses -- 5.3565 3.3280 8.7733 Frc consts -- 0.3853 0.3540 1.0802 IR Inten -- 2.1656 0.2223 0.8556 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 0.10 0.00 0.00 -0.00 -0.02 0.17 0.25 0.00 2 6 0.15 -0.17 0.00 -0.00 0.00 -0.02 0.11 0.11 -0.00 3 6 0.22 -0.04 0.00 -0.00 -0.00 0.24 -0.03 -0.16 -0.00 4 6 0.12 0.12 -0.00 -0.00 -0.00 -0.22 -0.08 -0.18 0.00 5 6 -0.00 0.10 0.00 -0.00 -0.00 -0.01 -0.24 -0.21 0.00 6 6 -0.05 -0.06 0.00 -0.00 0.00 0.23 -0.19 -0.02 -0.00 7 6 0.10 -0.19 -0.00 0.00 0.00 -0.23 -0.16 0.04 0.00 8 1 0.06 -0.30 -0.00 0.00 0.00 -0.38 -0.22 -0.14 0.00 9 1 -0.21 -0.10 0.00 0.00 0.00 0.49 -0.04 0.02 0.00 10 1 -0.08 0.18 0.00 0.00 -0.00 -0.02 -0.22 -0.22 0.00 11 1 0.16 0.24 -0.00 -0.00 -0.00 -0.44 -0.04 -0.05 0.00 12 1 0.39 -0.01 0.00 -0.00 -0.00 0.43 -0.23 -0.20 0.00 13 6 -0.13 0.29 -0.00 0.00 0.00 -0.01 0.29 0.44 -0.00 14 7 -0.23 -0.12 -0.00 0.00 -0.00 0.01 0.17 -0.21 0.00 15 1 -0.43 0.01 -0.00 0.00 0.00 0.17 -0.01 0.21 0.00 7 8 9 A" A" A" Frequencies -- 479.8531 535.1259 579.6697 Red. masses -- 1.7069 1.5918 9.0444 Frc consts -- 0.2316 0.2686 1.7906 IR Inten -- 33.0318 1.9357 16.4066 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.03 0.00 -0.00 -0.09 0.00 0.00 -0.40 2 6 0.00 -0.00 -0.18 -0.00 -0.00 0.09 -0.00 0.00 0.04 3 6 0.00 -0.00 -0.02 0.00 -0.00 0.02 0.00 0.00 0.07 4 6 -0.00 0.00 0.09 -0.00 0.00 -0.05 0.00 -0.00 -0.08 5 6 0.00 0.00 -0.12 0.00 0.00 0.09 0.00 -0.00 0.13 6 6 0.00 0.00 0.07 0.00 0.00 -0.06 -0.00 -0.00 -0.08 7 6 -0.00 0.00 0.02 -0.00 0.00 0.04 -0.00 -0.00 0.06 8 1 -0.00 -0.00 0.33 -0.00 -0.00 -0.05 -0.00 0.00 -0.15 9 1 0.00 0.00 0.32 0.00 0.00 -0.20 0.00 -0.00 -0.31 10 1 0.00 0.00 -0.05 0.00 -0.00 -0.03 -0.00 0.00 -0.09 11 1 -0.00 -0.00 0.31 -0.00 -0.00 -0.25 0.00 -0.00 -0.27 12 1 0.00 -0.00 0.18 0.00 -0.00 -0.23 -0.00 0.00 -0.12 13 6 -0.00 -0.00 0.04 -0.00 -0.00 -0.12 0.00 0.00 0.66 14 7 -0.00 0.00 -0.01 -0.00 -0.00 0.06 -0.00 0.00 -0.29 15 1 -0.00 -0.00 0.77 -0.00 -0.00 0.89 0.00 0.00 0.26 10 11 12 A' A' A" Frequencies -- 632.0483 650.8929 697.7644 Red. masses -- 6.4176 6.7935 1.3460 Frc consts -- 1.5105 1.6957 0.3861 IR Inten -- 0.1293 1.5677 36.4146 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.06 0.00 -0.03 -0.22 0.00 -0.00 -0.00 -0.04 2 6 -0.05 0.14 0.00 -0.22 -0.11 0.00 0.00 0.00 0.11 3 6 0.09 0.27 -0.00 -0.23 0.23 -0.00 -0.00 -0.00 -0.01 4 6 0.38 -0.03 0.00 -0.11 0.10 0.00 -0.00 -0.00 -0.02 5 6 0.05 -0.13 -0.00 0.20 0.12 -0.00 -0.00 -0.00 -0.12 6 6 -0.05 -0.33 0.00 0.12 -0.19 0.00 -0.00 0.00 -0.02 7 6 -0.32 0.01 -0.00 -0.01 -0.11 -0.00 0.00 0.00 -0.01 8 1 -0.29 0.11 -0.00 0.09 0.19 -0.00 0.00 0.00 -0.08 9 1 0.15 -0.28 0.00 -0.04 -0.22 0.00 -0.00 0.00 0.19 10 1 -0.25 0.20 0.00 0.17 0.15 0.00 -0.00 -0.00 0.94 11 1 0.35 -0.12 0.00 -0.23 -0.25 0.00 0.00 0.00 0.20 12 1 -0.11 0.22 -0.00 -0.11 0.25 -0.00 0.00 -0.00 -0.09 13 6 -0.05 -0.04 -0.00 0.17 0.33 -0.00 0.00 -0.00 0.01 14 7 -0.04 0.02 0.00 0.11 -0.13 0.00 0.00 -0.00 -0.00 15 1 0.08 0.08 0.00 -0.26 -0.27 0.00 0.00 0.00 0.05 13 14 15 A" A" A" Frequencies -- 702.9100 819.2053 834.9626 Red. masses -- 2.2777 1.3819 1.7526 Frc consts -- 0.6631 0.5464 0.7199 IR Inten -- 3.4753 7.9276 24.4649 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.04 0.00 -0.00 -0.03 -0.00 -0.00 -0.05 2 6 0.00 0.00 0.13 -0.00 -0.00 0.08 -0.00 -0.00 0.17 3 6 -0.00 -0.00 -0.08 0.00 0.00 -0.13 0.00 -0.00 -0.07 4 6 -0.00 -0.00 0.18 0.00 -0.00 -0.06 0.00 -0.00 0.02 5 6 -0.00 -0.00 -0.15 0.00 -0.00 0.02 -0.00 -0.00 0.04 6 6 -0.00 0.00 0.17 0.00 0.00 0.06 -0.00 0.00 -0.06 7 6 0.00 -0.00 -0.08 -0.00 0.00 0.02 -0.00 0.00 -0.15 8 1 0.00 0.00 -0.54 -0.00 -0.00 -0.35 -0.00 0.00 0.68 9 1 -0.00 0.00 -0.10 0.00 0.00 -0.25 0.00 0.00 0.59 10 1 -0.00 -0.00 -0.45 0.00 -0.00 -0.15 -0.00 -0.00 -0.32 11 1 0.00 0.00 -0.13 0.00 0.00 0.50 0.00 0.00 0.08 12 1 0.00 -0.00 -0.60 -0.00 -0.00 0.71 0.00 -0.00 0.13 13 6 -0.00 -0.00 0.02 -0.00 0.00 -0.01 -0.00 0.00 0.01 14 7 0.00 0.00 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 15 1 0.00 0.00 0.07 -0.00 -0.00 0.10 -0.00 -0.00 -0.03 16 17 18 A' A" A" Frequencies -- 836.6967 921.7711 945.1964 Red. masses -- 4.8477 1.2635 1.1869 Frc consts -- 1.9995 0.6325 0.6247 IR Inten -- 0.0247 0.0378 1.3122 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.36 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 2 6 0.05 0.07 0.00 -0.00 0.00 0.00 0.00 0.00 -0.01 3 6 -0.11 0.04 -0.00 -0.00 0.00 0.08 -0.00 0.00 0.02 4 6 -0.18 0.06 -0.00 0.00 -0.00 -0.11 0.00 0.00 -0.03 5 6 0.05 0.08 0.00 -0.00 -0.00 0.01 -0.00 -0.00 0.02 6 6 0.01 -0.26 -0.00 -0.00 0.00 0.06 -0.00 0.00 -0.09 7 6 0.11 -0.22 -0.00 0.00 -0.00 -0.05 0.00 -0.00 0.08 8 1 0.11 -0.25 0.00 0.00 0.00 0.26 0.00 0.00 -0.54 9 1 -0.32 -0.34 0.00 -0.00 0.00 -0.29 -0.00 0.00 0.69 10 1 0.00 0.12 -0.00 -0.00 -0.00 -0.12 -0.00 -0.00 -0.23 11 1 -0.24 -0.12 0.00 0.00 0.00 0.74 0.00 0.00 0.33 12 1 -0.09 0.05 0.00 -0.00 0.00 -0.51 -0.00 0.00 -0.21 13 6 -0.00 -0.15 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 14 7 0.05 0.03 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 15 1 0.29 0.43 0.00 -0.00 -0.00 -0.02 -0.00 -0.00 0.00 19 20 21 A' A' A' Frequencies -- 992.1180 1043.4133 1075.6914 Red. masses -- 5.8528 2.4556 2.8435 Frc consts -- 3.3942 1.5752 1.9386 IR Inten -- 50.3644 9.1992 0.9908 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.06 -0.00 -0.05 0.04 0.00 0.22 -0.10 0.00 2 6 0.03 0.02 -0.00 -0.03 -0.01 0.00 0.15 0.03 0.00 3 6 -0.13 0.36 -0.00 -0.07 -0.03 0.00 -0.00 0.08 0.00 4 6 0.11 -0.06 0.00 0.16 -0.13 -0.00 -0.11 -0.02 -0.00 5 6 -0.26 -0.23 0.00 0.13 0.13 -0.00 0.11 -0.01 -0.00 6 6 -0.04 0.12 -0.00 -0.12 0.15 0.00 -0.04 0.03 0.00 7 6 0.33 -0.16 0.00 -0.01 -0.07 -0.00 -0.10 -0.02 -0.00 8 1 0.28 -0.34 -0.00 -0.11 -0.35 -0.00 -0.23 -0.41 -0.00 9 1 -0.06 0.10 0.00 -0.52 0.07 -0.00 -0.05 0.03 -0.00 10 1 -0.25 -0.25 0.00 0.12 0.17 -0.00 0.37 -0.30 -0.00 11 1 0.07 -0.10 -0.00 0.06 -0.47 0.00 -0.23 -0.36 0.00 12 1 -0.32 0.32 0.00 -0.41 -0.12 -0.00 0.05 0.10 -0.00 13 6 -0.01 0.02 -0.00 0.02 -0.02 0.00 -0.08 0.06 0.00 14 7 -0.03 0.00 0.00 0.04 -0.01 -0.00 -0.17 0.03 -0.00 15 1 0.08 -0.04 0.00 -0.08 0.03 -0.00 0.44 -0.04 -0.00 22 23 24 A' A' A' Frequencies -- 1107.1944 1173.5352 1206.6819 Red. masses -- 1.8590 1.0812 1.1405 Frc consts -- 1.3427 0.8773 0.9784 IR Inten -- 1.8892 3.5453 44.9091 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 -0.09 -0.00 0.01 -0.01 -0.00 0.01 0.01 -0.00 2 6 -0.01 0.08 -0.00 -0.03 0.02 -0.00 -0.03 -0.01 -0.00 3 6 -0.03 -0.09 -0.00 0.00 -0.01 -0.00 0.05 0.02 -0.00 4 6 0.04 -0.04 0.00 0.02 0.03 0.00 -0.01 -0.05 0.00 5 6 -0.05 0.09 0.00 0.03 -0.03 0.00 -0.02 -0.02 0.00 6 6 0.02 -0.07 -0.00 -0.03 -0.01 -0.00 -0.05 -0.00 -0.00 7 6 0.08 0.02 0.00 0.01 -0.01 0.00 0.03 0.04 0.00 8 1 0.18 0.29 0.00 0.07 0.19 0.00 0.17 0.46 0.00 9 1 -0.18 -0.12 0.00 -0.48 -0.12 0.00 -0.47 -0.10 0.00 10 1 -0.39 0.47 0.00 0.41 -0.45 0.00 -0.01 -0.03 0.00 11 1 0.08 0.06 -0.00 0.18 0.50 -0.00 -0.14 -0.44 -0.00 12 1 -0.41 -0.18 0.00 -0.20 -0.06 0.00 0.53 0.13 0.00 13 6 -0.03 0.06 -0.00 -0.00 0.01 -0.00 -0.00 0.00 -0.00 14 7 -0.09 0.01 0.00 -0.01 -0.00 0.00 0.00 0.00 0.00 15 1 0.41 -0.01 0.00 0.10 0.02 0.00 0.08 0.03 0.00 25 26 27 A' A' A' Frequencies -- 1247.7625 1341.5341 1373.7611 Red. masses -- 1.4811 2.2025 2.0524 Frc consts -- 1.3586 2.3355 2.2822 IR Inten -- 22.2907 50.5052 13.9901 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 0.00 -0.03 -0.08 0.00 -0.00 0.00 0.00 2 6 -0.17 -0.01 0.00 -0.06 0.26 0.00 -0.05 0.05 0.00 3 6 0.02 -0.03 0.00 0.08 -0.01 0.00 0.16 0.03 0.00 4 6 0.03 -0.02 -0.00 -0.05 -0.09 -0.00 -0.01 -0.05 -0.00 5 6 -0.01 0.01 -0.00 -0.03 0.03 -0.00 -0.13 0.14 -0.00 6 6 0.03 0.05 0.00 0.10 -0.03 0.00 0.05 0.01 0.00 7 6 -0.01 -0.07 -0.00 0.03 -0.01 -0.00 -0.04 -0.15 -0.00 8 1 -0.07 -0.25 -0.00 -0.17 -0.61 -0.00 0.14 0.38 -0.00 9 1 0.20 0.09 -0.00 -0.38 -0.15 0.00 0.36 0.08 -0.00 10 1 0.02 -0.02 -0.00 -0.03 0.03 -0.00 0.36 -0.40 0.00 11 1 0.09 0.13 0.00 0.02 0.13 0.00 -0.12 -0.36 0.00 12 1 0.40 0.05 -0.00 0.33 0.05 -0.00 -0.40 -0.10 -0.00 13 6 0.01 0.04 0.00 0.01 0.00 0.00 -0.00 -0.00 0.00 14 7 -0.00 -0.01 -0.00 0.01 -0.00 -0.00 0.00 -0.00 -0.00 15 1 0.77 0.24 -0.00 -0.40 -0.18 -0.00 -0.06 -0.01 -0.00 28 29 30 A' A' A' Frequencies -- 1441.7466 1505.9993 1543.4296 Red. masses -- 2.5837 2.6737 2.6873 Frc consts -- 3.1642 3.5729 3.7717 IR Inten -- 106.0582 5.1593 196.5353 Atom AN X Y Z X Y Z X Y Z 1 6 0.26 0.10 0.00 -0.09 0.02 0.00 -0.14 -0.07 -0.00 2 6 -0.10 -0.07 0.00 0.08 -0.11 0.00 0.17 0.14 -0.00 3 6 -0.07 0.03 -0.00 0.12 0.12 0.00 -0.08 0.03 -0.00 4 6 0.01 -0.13 -0.00 -0.13 -0.12 -0.00 -0.04 -0.15 0.00 5 6 0.00 0.04 0.00 0.02 -0.05 -0.00 0.09 0.06 0.00 6 6 0.05 0.08 0.00 0.19 0.10 0.00 -0.14 0.01 -0.00 7 6 -0.05 -0.11 -0.00 -0.13 -0.03 -0.00 -0.01 -0.12 0.00 8 1 0.06 0.25 -0.00 -0.09 0.13 -0.00 0.20 0.48 0.00 9 1 0.04 0.09 0.00 -0.51 -0.05 -0.00 0.38 0.14 0.00 10 1 -0.07 0.13 -0.00 -0.34 0.34 -0.00 0.04 0.14 0.00 11 1 0.21 0.45 0.00 -0.00 0.30 0.00 0.16 0.42 -0.00 12 1 0.34 0.12 0.00 -0.36 0.03 -0.00 0.37 0.15 0.00 13 6 -0.02 -0.03 0.00 0.00 0.01 0.00 0.01 0.01 -0.00 14 7 -0.06 0.02 -0.00 0.02 -0.01 -0.00 0.02 -0.01 0.00 15 1 -0.61 -0.12 -0.00 0.31 0.12 -0.00 0.16 0.00 0.00 31 32 33 A' A' A' Frequencies -- 1582.1439 1655.1740 2223.9651 Red. masses -- 4.4416 5.4865 12.5196 Frc consts -- 6.5506 8.8559 36.4834 IR Inten -- 11.6302 367.7979 555.0504 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.01 0.00 -0.04 -0.03 -0.00 -0.13 0.03 0.00 2 6 0.16 -0.15 0.00 0.15 0.14 -0.00 -0.03 -0.02 -0.00 3 6 -0.19 0.03 0.00 -0.24 -0.16 -0.00 0.02 0.01 0.00 4 6 0.10 -0.16 -0.00 0.15 0.25 0.00 -0.01 -0.01 -0.00 5 6 -0.23 0.26 -0.00 -0.09 -0.10 0.00 0.00 0.00 0.00 6 6 0.15 -0.12 0.00 0.26 0.13 -0.00 -0.01 -0.00 0.00 7 6 -0.02 0.18 -0.00 -0.18 -0.23 0.00 0.01 0.01 0.00 8 1 -0.17 -0.26 -0.00 0.01 0.39 0.00 0.01 0.01 0.00 9 1 -0.11 -0.19 -0.00 -0.38 -0.01 -0.00 0.01 -0.01 -0.00 10 1 0.38 -0.41 0.00 -0.11 -0.09 0.00 0.00 0.01 0.00 11 1 0.21 0.10 0.00 -0.06 -0.38 -0.00 -0.01 0.00 -0.00 12 1 0.33 0.14 -0.00 0.34 -0.03 0.00 -0.01 -0.00 0.00 13 6 0.00 -0.00 -0.00 0.02 -0.00 -0.00 0.79 -0.17 -0.00 14 7 0.01 -0.00 0.00 -0.01 0.00 0.00 -0.55 0.11 0.00 15 1 0.19 0.07 -0.00 0.01 -0.02 0.00 -0.09 0.03 0.00 34 35 36 A' A' A' Frequencies -- 3117.3629 3125.5404 3143.2581 Red. masses -- 1.0827 1.0861 1.0909 Frc consts -- 6.1989 6.2514 6.3504 IR Inten -- 32.1286 41.2861 58.0373 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 0.03 -0.00 2 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 3 6 0.01 -0.04 -0.00 -0.00 0.01 0.00 0.01 -0.07 0.00 4 6 -0.06 0.02 0.00 0.02 -0.01 0.00 0.04 -0.01 0.00 5 6 0.01 0.01 0.00 0.01 0.01 0.00 -0.02 -0.01 -0.00 6 6 0.01 -0.02 -0.00 0.02 -0.08 -0.00 0.00 -0.01 0.00 7 6 -0.00 0.00 0.00 -0.01 0.01 -0.00 -0.00 0.00 -0.00 8 1 0.05 -0.02 -0.00 0.19 -0.07 -0.00 0.02 -0.01 -0.00 9 1 -0.05 0.23 0.00 -0.20 0.88 0.00 -0.02 0.10 0.00 10 1 -0.19 -0.17 0.00 -0.15 -0.14 -0.00 0.18 0.15 -0.00 11 1 0.76 -0.26 -0.00 -0.22 0.08 -0.00 -0.42 0.14 0.00 12 1 -0.11 0.46 0.00 0.04 -0.18 -0.00 -0.17 0.78 -0.00 13 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 14 7 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 15 1 0.01 -0.04 0.00 -0.01 0.02 0.00 0.08 -0.30 -0.00 37 38 39 A' A' A' Frequencies -- 3152.3031 3168.8679 3177.3885 Red. masses -- 1.0853 1.0919 1.0934 Frc consts -- 6.3538 6.4600 6.5039 IR Inten -- 67.8151 74.7154 21.6360 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.08 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 2 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 3 6 0.01 -0.02 -0.00 -0.00 0.01 0.00 0.00 -0.01 0.00 4 6 0.01 -0.00 0.00 -0.02 0.01 -0.00 0.01 -0.01 -0.00 5 6 -0.01 -0.01 -0.00 -0.05 -0.05 -0.00 0.03 0.03 -0.00 6 6 0.00 -0.00 -0.00 0.01 -0.01 0.00 -0.01 0.03 0.00 7 6 0.00 -0.00 -0.00 -0.04 0.01 0.00 -0.07 0.02 -0.00 8 1 -0.04 0.01 -0.00 0.50 -0.17 -0.00 0.78 -0.26 -0.00 9 1 -0.01 0.04 0.00 -0.03 0.10 -0.00 0.07 -0.29 -0.00 10 1 0.08 0.07 -0.00 0.59 0.53 0.00 -0.33 -0.30 0.00 11 1 -0.09 0.03 0.00 0.23 -0.08 0.00 -0.14 0.05 -0.00 12 1 -0.07 0.27 0.00 0.02 -0.12 -0.00 -0.02 0.09 -0.00 13 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 14 7 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 15 1 -0.24 0.91 0.00 0.00 -0.00 -0.00 -0.01 0.06 -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 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 7 and mass 14.00307 Atom 15 has atomic number 1 and mass 1.00783 Molecular mass: 116.05002 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 381.355451 1783.838224 2165.193675 X 0.920878 -0.389850 0.000000 Y 0.389850 0.920878 0.000000 Z 0.000000 -0.000000 1.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22712 0.04855 0.04000 Rotational constants (GHZ): 4.73244 1.01172 0.83352 Zero-point vibrational energy 297278.1 (Joules/Mol) 71.05118 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 137.17 177.40 310.79 502.70 611.31 (Kelvin) 657.71 690.40 769.93 834.02 909.38 936.49 1003.93 1011.33 1178.65 1201.32 1203.82 1326.22 1359.93 1427.44 1501.24 1547.68 1593.01 1688.46 1736.15 1795.25 1930.17 1976.54 2074.35 2166.80 2220.65 2276.35 2381.43 3199.79 4485.19 4496.96 4522.45 4535.46 4559.29 4571.55 Zero-point correction= 0.113227 (Hartree/Particle) Thermal correction to Energy= 0.120563 Thermal correction to Enthalpy= 0.121507 Thermal correction to Gibbs Free Energy= 0.081209 Sum of electronic and zero-point Energies= -363.106832 Sum of electronic and thermal Energies= -363.099497 Sum of electronic and thermal Enthalpies= -363.098552 Sum of electronic and thermal Free Energies= -363.138850 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 75.654 28.278 84.814 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.162 Rotational 0.889 2.981 28.778 Vibrational 73.877 22.317 15.874 Vibration 1 0.603 1.953 3.547 Vibration 2 0.610 1.930 3.048 Vibration 3 0.645 1.817 1.992 Vibration 4 0.727 1.576 1.169 Vibration 5 0.787 1.416 0.876 Vibration 6 0.815 1.345 0.774 Vibration 7 0.836 1.295 0.710 Vibration 8 0.890 1.172 0.576 Vibration 9 0.936 1.075 0.486 Q Log10(Q) Ln(Q) Total Bot 0.442924D-37 -37.353671 -86.010006 Total V=0 0.533587D+15 14.727205 33.910644 Vib (Bot) 0.207477D-50 -50.683030 -116.701988 Vib (Bot) 1 0.215450D+01 0.333347 0.767559 Vib (Bot) 2 0.165611D+01 0.219088 0.504469 Vib (Bot) 3 0.917244D+00 -0.037515 -0.086381 Vib (Bot) 4 0.528268D+00 -0.277146 -0.638152 Vib (Bot) 5 0.411718D+00 -0.385400 -0.887417 Vib (Bot) 6 0.372958D+00 -0.428340 -0.986290 Vib (Bot) 7 0.348580D+00 -0.457697 -1.053886 Vib (Bot) 8 0.297433D+00 -0.526611 -1.212567 Vib (Bot) 9 0.262964D+00 -0.580104 -1.335738 Vib (V=0) 0.249946D+02 1.397847 3.218662 Vib (V=0) 1 0.271176D+01 0.433251 0.997597 Vib (V=0) 2 0.222994D+01 0.348293 0.801974 Vib (V=0) 3 0.154467D+01 0.188836 0.434811 Vib (V=0) 4 0.122737D+01 0.088975 0.204873 Vib (V=0) 5 0.114770D+01 0.059827 0.137757 Vib (V=0) 6 0.112378D+01 0.050680 0.116695 Vib (V=0) 7 0.110951D+01 0.045133 0.103923 Vib (V=0) 8 0.108178D+01 0.034138 0.078606 Vib (V=0) 9 0.106493D+01 0.027323 0.062913 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.491385D+08 7.691422 17.710153 Rotational 0.434447D+06 5.637937 12.981829 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000150888 0.000000000 0.000063812 2 6 -0.000006937 -0.000000000 0.000039724 3 6 -0.000036582 0.000000000 -0.000099511 4 6 -0.000082820 -0.000000000 0.000049924 5 6 0.000021902 0.000000000 -0.000171325 6 6 0.000050510 0.000000000 0.000006129 7 6 0.000008634 0.000000000 -0.000092049 8 1 0.000040229 0.000000000 0.000027492 9 1 0.000022086 0.000000000 -0.000005416 10 1 0.000007068 0.000000000 0.000017372 11 1 -0.000016302 -0.000000000 0.000008212 12 1 -0.000029541 -0.000000000 0.000033539 13 6 -0.000103750 -0.000000000 0.000250349 14 7 -0.000037779 0.000000000 -0.000160576 15 1 0.000012396 0.000000000 0.000032325 ------------------------------------------------------------------- Cartesian Forces: Max 0.000250349 RMS 0.000066240 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000243765 RMS 0.000055667 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 --- 0.01199 0.01296 0.01374 0.01594 0.01712 Eigenvalues --- 0.01835 0.02147 0.02341 0.02639 0.02883 Eigenvalues --- 0.02997 0.09405 0.10762 0.11494 0.11926 Eigenvalues --- 0.12229 0.12307 0.12990 0.14228 0.15556 Eigenvalues --- 0.18119 0.19139 0.19523 0.19872 0.31579 Eigenvalues --- 0.33524 0.34484 0.34846 0.34990 0.35314 Eigenvalues --- 0.35616 0.35926 0.40191 0.42249 0.44353 Eigenvalues --- 0.44984 0.47031 0.51184 1.11093 Angle between quadratic step and forces= 36.75 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00038490 RMS(Int)= 0.00000043 Iteration 2 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.81D-11 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68337 -0.00019 0.00000 -0.00034 -0.00034 2.68303 R2 2.63644 0.00007 0.00000 0.00018 0.00018 2.63662 R3 2.05620 -0.00001 0.00000 -0.00004 -0.00004 2.05617 R4 2.70434 -0.00011 0.00000 -0.00027 -0.00027 2.70407 R5 2.70586 -0.00012 0.00000 -0.00022 -0.00022 2.70563 R6 2.62367 -0.00004 0.00000 -0.00001 -0.00001 2.62366 R7 2.06046 -0.00004 0.00000 -0.00013 -0.00013 2.06033 R8 2.65033 -0.00013 0.00000 -0.00031 -0.00031 2.65002 R9 2.06255 -0.00001 0.00000 -0.00003 -0.00003 2.06253 R10 2.65359 -0.00009 0.00000 -0.00017 -0.00017 2.65341 R11 2.05583 0.00002 0.00000 0.00007 0.00007 2.05590 R12 2.62167 -0.00006 0.00000 -0.00010 -0.00010 2.62156 R13 2.06225 -0.00002 0.00000 -0.00006 -0.00006 2.06219 R14 2.05606 -0.00005 0.00000 -0.00014 -0.00014 2.05592 R15 2.23091 0.00012 0.00000 0.00010 0.00010 2.23101 A1 2.17307 -0.00009 0.00000 -0.00031 -0.00031 2.17276 A2 2.06840 0.00001 0.00000 0.00010 0.00010 2.06851 A3 2.04171 0.00008 0.00000 0.00021 0.00021 2.04192 A4 2.11786 -0.00001 0.00000 0.00000 0.00000 2.11786 A5 2.15756 -0.00006 0.00000 -0.00028 -0.00028 2.15728 A6 2.00776 0.00006 0.00000 0.00028 0.00028 2.00804 A7 2.13497 -0.00004 0.00000 -0.00017 -0.00017 2.13480 A8 2.06314 0.00003 0.00000 0.00018 0.00018 2.06332 A9 2.08508 0.00001 0.00000 -0.00001 -0.00001 2.08507 A10 2.11937 -0.00001 0.00000 -0.00007 -0.00007 2.11930 A11 2.07505 0.00002 0.00000 0.00016 0.00016 2.07520 A12 2.08877 -0.00001 0.00000 -0.00009 -0.00009 2.08868 A13 2.05012 0.00004 0.00000 0.00020 0.00020 2.05032 A14 2.11645 -0.00003 0.00000 -0.00015 -0.00015 2.11630 A15 2.11662 -0.00001 0.00000 -0.00005 -0.00005 2.11657 A16 2.12527 -0.00001 0.00000 -0.00008 -0.00008 2.12519 A17 2.08587 -0.00000 0.00000 -0.00005 -0.00005 2.08582 A18 2.07205 0.00001 0.00000 0.00013 0.00013 2.07217 A19 2.12889 -0.00004 0.00000 -0.00016 -0.00016 2.12873 A20 2.06226 0.00003 0.00000 0.00013 0.00013 2.06238 A21 2.09204 0.00001 0.00000 0.00003 0.00003 2.09207 A22 3.14727 0.00024 0.00000 0.00223 0.00223 3.14950 A23 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D5 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D6 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D7 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D9 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D10 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D12 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 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 0.000244 0.000450 YES RMS Force 0.000056 0.000300 YES Maximum Displacement 0.001728 0.001800 YES RMS Displacement 0.000385 0.001200 YES Predicted change in Energy=-4.429144D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.42 -DE/DX = -0.0002 ! ! R2 R(1,13) 1.3951 -DE/DX = 0.0001 ! ! R3 R(1,15) 1.0881 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4311 -DE/DX = -0.0001 ! ! R5 R(2,7) 1.4319 -DE/DX = -0.0001 ! ! R6 R(3,4) 1.3884 -DE/DX = 0.0 ! ! R7 R(3,12) 1.0903 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4025 -DE/DX = -0.0001 ! ! R9 R(4,11) 1.0915 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4042 -DE/DX = -0.0001 ! ! R11 R(5,10) 1.0879 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3873 -DE/DX = -0.0001 ! ! R13 R(6,9) 1.0913 -DE/DX = 0.0 ! ! R14 R(7,8) 1.088 -DE/DX = 0.0 ! ! R15 R(13,14) 1.1805 -DE/DX = 0.0001 ! ! A1 A(2,1,13) 124.5077 -DE/DX = -0.0001 ! ! A2 A(2,1,15) 118.5108 -DE/DX = 0.0 ! ! A3 A(13,1,15) 116.9815 -DE/DX = 0.0001 ! ! A4 A(1,2,3) 121.3446 -DE/DX = 0.0 ! ! A5 A(1,2,7) 123.6193 -DE/DX = -0.0001 ! ! A6 A(3,2,7) 115.0361 -DE/DX = 0.0001 ! ! A7 A(2,3,4) 122.3247 -DE/DX = 0.0 ! ! A8 A(2,3,12) 118.2091 -DE/DX = 0.0 ! ! A9 A(4,3,12) 119.4662 -DE/DX = 0.0 ! ! A10 A(3,4,5) 121.4307 -DE/DX = 0.0 ! ! A11 A(3,4,11) 118.8916 -DE/DX = 0.0 ! ! A12 A(5,4,11) 119.6777 -DE/DX = 0.0 ! ! A13 A(4,5,6) 117.4633 -DE/DX = 0.0 ! ! A14 A(4,5,10) 121.2635 -DE/DX = 0.0 ! ! A15 A(6,5,10) 121.2732 -DE/DX = 0.0 ! ! A16 A(5,6,7) 121.7688 -DE/DX = 0.0 ! ! A17 A(5,6,9) 119.5116 -DE/DX = 0.0 ! ! A18 A(7,6,9) 118.7195 -DE/DX = 0.0 ! ! A19 A(2,7,6) 121.9764 -DE/DX = 0.0 ! ! A20 A(2,7,8) 118.1587 -DE/DX = 0.0 ! ! A21 A(6,7,8) 119.865 -DE/DX = 0.0 ! ! A22 L(1,13,14,8,-1) 180.325 -DE/DX = 0.0002 ! ! A23 L(1,13,14,8,-2) 180.0 -DE/DX = 0.0 ! ! D1 D(13,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(13,1,2,7) 0.0 -DE/DX = 0.0 ! ! D3 D(15,1,2,3) 0.0 -DE/DX = 0.0 ! ! D4 D(15,1,2,7) 180.0 -DE/DX = 0.0 ! ! D5 D(1,2,3,4) 180.0 -DE/DX = 0.0 ! ! D6 D(1,2,3,12) 0.0 -DE/DX = 0.0 ! ! D7 D(7,2,3,4) 0.0 -DE/DX = 0.0 ! ! D8 D(7,2,3,12) 180.0 -DE/DX = 0.0 ! ! D9 D(1,2,7,6) 180.0 -DE/DX = 0.0 ! ! D10 D(1,2,7,8) 0.0 -DE/DX = 0.0 ! ! D11 D(3,2,7,6) 0.0 -DE/DX = 0.0 ! ! D12 D(3,2,7,8) 180.0 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 180.0 -DE/DX = 0.0 ! ! D15 D(12,3,4,5) 180.0 -DE/DX = 0.0 ! ! D16 D(12,3,4,11) 0.0 -DE/DX = 0.0 ! ! D17 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D18 D(3,4,5,10) 180.0 -DE/DX = 0.0 ! ! D19 D(11,4,5,6) 180.0 -DE/DX = 0.0 ! ! D20 D(11,4,5,10) 0.0 -DE/DX = 0.0 ! ! D21 D(4,5,6,7) 0.0 -DE/DX = 0.0 ! ! D22 D(4,5,6,9) 180.0 -DE/DX = 0.0 ! ! D23 D(10,5,6,7) 180.0 -DE/DX = 0.0 ! ! D24 D(10,5,6,9) 0.0 -DE/DX = 0.0 ! ! D25 D(5,6,7,2) 0.0 -DE/DX = 0.0 ! ! D26 D(5,6,7,8) 180.0 -DE/DX = 0.0 ! ! D27 D(9,6,7,2) 180.0 -DE/DX = 0.0 ! ! D28 D(9,6,7,8) 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 0.243903D+01 0.619939D+01 0.206789D+02 x 0.122296D+01 0.310844D+01 0.103687D+02 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.211027D+01 0.536377D+01 0.178916D+02 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.967680D+02 0.143395D+02 0.159549D+02 aniso 0.117618D+03 0.174291D+02 0.193925D+02 xx 0.102163D+03 0.151390D+02 0.168444D+02 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.309763D+02 0.459021D+01 0.510729D+01 zx 0.246690D+02 0.365558D+01 0.406738D+01 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.157165D+03 0.232895D+02 0.259130D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.16479318 0.00000000 0.05680924 6 -1.50497742 -0.00000000 2.38153908 6 -0.20660396 0.00000000 4.75381689 6 -1.47790196 -0.00000000 7.04891020 6 -4.12581102 -0.00000001 7.16210337 6 -5.44903604 -0.00000001 4.86197233 6 -4.20532535 -0.00000001 2.55409196 1 -5.28923363 -0.00000001 0.80694127 1 -7.51123337 -0.00000002 4.87634919 1 -5.11670961 -0.00000001 8.96337156 1 -0.38108589 0.00000000 8.79565765 1 1.85378165 0.00000001 4.73643663 6 -1.30102436 -0.00000000 -2.32221965 7 -2.25105133 -0.00000000 -4.34074067 1 1.89075034 0.00000001 0.10892086 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.243903D+01 0.619939D+01 0.206789D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.243903D+01 0.619939D+01 0.206789D+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 0.967680D+02 0.143395D+02 0.159549D+02 aniso 0.117618D+03 0.174291D+02 0.193925D+02 xx 0.945870D+02 0.140163D+02 0.155953D+02 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.309763D+02 0.459021D+01 0.510729D+01 zx -0.115966D+02 -0.171843D+01 -0.191201D+01 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.164741D+03 0.244121D+02 0.271621D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\RB3LYP\6-31G(d)\C8H6N1(1-)\ANZOVINO\09-Jan-2 024\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq\\C8H6N(-1)\\-1,1\C,-0.0603768916,0.0000000012,0.0697355078\C,-0. 0571459281,-0.0000000001,1.4897089029\C,1.1667621379,0.0000000023,2.23 13495295\C,1.1936689773,0.000000001,3.6194759216\C,0.0113606706,-0.000 0000027,4.3738851125\C,-1.2047825689,-0.0000000051,3.6718708067\C,-1.2 477130903,-0.0000000039,2.2852097622\H,-2.2075601845,-0.0000000058,1.7 728777578\H,-2.1451428175,-0.000000008,4.2256270359\H,0.0356188444,-0. 0000000036,5.4615143069\H,2.1593188946,0.000000003,4.1281984081\H,2.10 54959856,0.0000000052,1.6766989112\C,-1.2118395785,-0.0000000009,-0.71 80181707\N,-2.1823933841,-0.0000000028,-1.3901202395\H,0.8945786607,0. 0000000041,-0.4518135529\\Version=ES64L-G16RevC.01\State=1-A'\HF=-363. 2200595\RMSD=2.444e-09\RMSF=6.624e-05\ZeroPoint=0.1132273\Thermal=0.12 0563\ETot=-363.0994965\HTot=-363.0985523\GTot=-363.1388502\Dipole=1.22 2956,0.,2.1102699\DipoleDeriv=-0.2415616,0.,-0.7351178,0.,-0.5259888,0 .,-0.5756817,0.,-1.6298174,-0.2060685,0.,0.0725064,0.,0.1864603,0.,0.4 567119,0.,2.0045628,-0.018318,0.,-0.6613082,0.,-0.2524773,0.,-0.053763 ,0.,-0.692576,0.273203,0.,-0.0945573,0.,-0.1189862,0.,-0.1262977,0.,0. 5841131,-0.4533429,0.,0.0265486,0.,-0.2751807,0.,-0.0793594,0.,-0.4648 645,0.3282541,0.,0.090891,0.,-0.1123363,0.,0.2668251,0.,0.5267859,0.12 92083,0.,0.5977958,0.,-0.2363345,0.,-0.2271609,0.,-0.7037084,-0.097125 2,0.,-0.0488419,0.,0.1081445,0.,-0.0788958,0.,0.0175551,-0.165496,0.,0 .1660224,0.,0.0874036,0.,0.1239716,0.,-0.0515744,0.0272428,0.,-0.00620 29,0.,0.1172734,0.,-0.0133147,0.,-0.2627633,-0.2056613,0.,-0.1612315,0 .,0.0874988,0.,-0.1299623,0.,-0.033833,-0.1653036,0.,0.0794532,0.,0.10 00095,0.,0.1282818,0.,-0.0339886,0.8547545,0.,1.4935063,0.,0.1854957,0 .,0.6235928,0.,0.9009605,-0.9089384,0.,-0.9076655,0.,-0.5109646,0.,-0. 3473316,0.,-1.0974793,-0.1508472,0.,0.0882013,0.,0.1599825,0.,0.032383 8,0.,-0.0633726\Polar=102.1628294,0.0000002,30.9762517,24.6690451,0.,1 57.1650514\Quadrupole=4.1544789,7.8765603,-12.0310392,0.,-11.7430789,0 .\PG=CS [SG(C8H6N1)]\NImag=0\\0.64833698,0.,0.06092930,0.02220993,0.,0 .64118754,-0.09680350,0.,0.00161823,0.60919655,0.,-0.04963216,0.,0.,0. 16463350,0.02151298,0.,-0.29990313,-0.00208529,0.,0.68686024,-0.002242 17,0.,-0.02306815,-0.23971332,0.,-0.08085782,0.64804762,0.,0.01113433, 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HONESTY IN A LAWYER IS LIKE A HEN'S HIND LEGS. -- MAGNUS OLESON, LAKE WOBEGON PATRIARCH, C.1875 Job cpu time: 0 days 0 hours 2 minutes 40.9 seconds. Elapsed time: 0 days 0 hours 2 minutes 41.5 seconds. File lengths (MBytes): RWF= 43 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Tue Jan 9 11:59:53 2024.