Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/379205/Gau-14613.inp" -scrdir="/scratch/webmo-13362/379205/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 14614. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. 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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 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 23-May-2019 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. %MEM=4GB -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity -------------------------------------------- 1/14=-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=2,16=1,25=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; 1/14=-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=2,16=1,25=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; 1/14=-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; ------------------------------------------- C5H7N2(+1) amino protonated 4-aminopyridine ------------------------------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 N C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 N 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 7 A7 2 D6 0 H 4 B9 3 A8 2 D7 0 H 3 B10 4 A9 5 D8 0 H 1 B11 2 A10 3 D9 0 H 1 B12 2 A11 3 D10 0 H 1 B13 2 A12 3 D11 0 Variables: B1 1.52 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 1.07 B12 1.07 B13 1.07 A1 120. A2 120. A3 120. A4 120. A5 120. A6 120. A7 120. A8 120. A9 120. A10 109.47122 A11 109.47122 A12 109.47122 D1 180. D2 0. D3 0. D4 0. D5 180. D6 -180. D7 180. D8 -180. D9 180. D10 -60. D11 60. 3 tetrahedral angles replaced. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.52 estimate D2E/DX2 ! ! R2 R(1,12) 1.07 estimate D2E/DX2 ! ! R3 R(1,13) 1.07 estimate D2E/DX2 ! ! R4 R(1,14) 1.07 estimate D2E/DX2 ! ! R5 R(2,3) 1.4245 estimate D2E/DX2 ! ! R6 R(2,7) 1.4245 estimate D2E/DX2 ! ! R7 R(3,4) 1.4245 estimate D2E/DX2 ! ! R8 R(3,11) 1.09 estimate D2E/DX2 ! ! R9 R(4,5) 1.4245 estimate D2E/DX2 ! ! R10 R(4,10) 1.09 estimate D2E/DX2 ! ! R11 R(5,6) 1.4245 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 ! ! A1 A(2,1,12) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,13) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,14) 109.4712 estimate D2E/DX2 ! ! A4 A(12,1,13) 109.4712 estimate D2E/DX2 ! ! A5 A(12,1,14) 109.4712 estimate D2E/DX2 ! ! A6 A(13,1,14) 109.4712 estimate D2E/DX2 ! ! A7 A(1,2,3) 120.0 estimate D2E/DX2 ! ! A8 A(1,2,7) 120.0 estimate D2E/DX2 ! ! A9 A(3,2,7) 120.0 estimate D2E/DX2 ! ! A10 A(2,3,4) 120.0 estimate D2E/DX2 ! ! A11 A(2,3,11) 120.0 estimate D2E/DX2 ! ! A12 A(4,3,11) 120.0 estimate D2E/DX2 ! ! A13 A(3,4,5) 120.0 estimate D2E/DX2 ! ! A14 A(3,4,10) 120.0 estimate D2E/DX2 ! ! A15 A(5,4,10) 120.0 estimate D2E/DX2 ! ! A16 A(4,5,6) 120.0 estimate D2E/DX2 ! ! A17 A(5,6,7) 120.0 estimate D2E/DX2 ! ! A18 A(5,6,9) 120.0 estimate D2E/DX2 ! ! A19 A(7,6,9) 120.0 estimate D2E/DX2 ! ! A20 A(2,7,6) 120.0 estimate D2E/DX2 ! ! A21 A(2,7,8) 120.0 estimate D2E/DX2 ! ! A22 A(6,7,8) 120.0 estimate D2E/DX2 ! ! D1 D(12,1,2,3) 180.0 estimate D2E/DX2 ! ! D2 D(12,1,2,7) 0.0 estimate D2E/DX2 ! ! D3 D(13,1,2,3) -60.0 estimate D2E/DX2 ! ! D4 D(13,1,2,7) 120.0 estimate D2E/DX2 ! ! D5 D(14,1,2,3) 60.0 estimate D2E/DX2 ! ! D6 D(14,1,2,7) -120.0 estimate D2E/DX2 ! ! D7 D(1,2,3,4) 180.0 estimate D2E/DX2 ! ! D8 D(1,2,3,11) 0.0 estimate D2E/DX2 ! ! D9 D(7,2,3,4) 0.0 estimate D2E/DX2 ! ! D10 D(7,2,3,11) 180.0 estimate D2E/DX2 ! ! D11 D(1,2,7,6) -180.0 estimate D2E/DX2 ! ! D12 D(1,2,7,8) 0.0 estimate D2E/DX2 ! ! D13 D(3,2,7,6) 0.0 estimate D2E/DX2 ! ! D14 D(3,2,7,8) 180.0 estimate D2E/DX2 ! ! D15 D(2,3,4,5) 0.0 estimate D2E/DX2 ! ! D16 D(2,3,4,10) 180.0 estimate D2E/DX2 ! ! D17 D(11,3,4,5) 180.0 estimate D2E/DX2 ! ! D18 D(11,3,4,10) 0.0 estimate D2E/DX2 ! ! D19 D(3,4,5,6) 0.0 estimate D2E/DX2 ! ! D20 D(10,4,5,6) 180.0 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(5,6,7,2) 0.0 estimate D2E/DX2 ! ! D24 D(5,6,7,8) 180.0 estimate D2E/DX2 ! ! D25 D(9,6,7,2) 180.0 estimate D2E/DX2 ! ! D26 D(9,6,7,8) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 72 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.520000 3 6 0 1.233653 0.000000 2.232250 4 6 0 1.233653 0.000000 3.656750 5 7 0 0.000000 0.000000 4.369000 6 6 0 -1.233653 0.000000 3.656750 7 6 0 -1.233653 0.000000 2.232250 8 1 0 -2.177621 0.000000 1.687250 9 1 0 -2.177621 0.000000 4.201750 10 1 0 2.177621 0.000000 4.201750 11 1 0 2.177621 0.000000 1.687250 12 1 0 -1.008806 0.000000 -0.356667 13 1 0 0.504403 0.873651 -0.356667 14 1 0 0.504403 -0.873651 -0.356667 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.520000 0.000000 3 C 2.550459 1.424500 0.000000 4 C 3.859238 2.467306 1.424500 0.000000 5 N 4.369000 2.849000 2.467306 1.424500 0.000000 6 C 3.859238 2.467306 2.849000 2.467306 1.424500 7 C 2.550459 1.424500 2.467306 2.849000 2.467306 8 H 2.754786 2.184034 3.454536 3.939000 3.454536 9 H 4.732519 3.454536 3.939000 3.454536 2.184034 10 H 4.732519 3.454536 2.184034 1.090000 2.184034 11 H 2.754786 2.184034 1.090000 2.184034 3.454536 12 H 1.070000 2.130626 3.425071 4.597405 4.832144 13 H 1.070000 2.130626 2.827996 4.171641 4.832144 14 H 1.070000 2.130626 2.827996 4.171641 4.832144 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 3.454536 3.939000 5.029000 4.355242 0.000000 11 H 3.939000 3.454536 4.355242 5.029000 2.514500 12 H 4.019710 2.598662 2.354511 4.705878 5.561697 13 H 4.460002 3.238301 3.483405 5.360567 4.933770 14 H 4.460002 3.238301 3.483405 5.360567 4.933770 11 12 13 14 11 H 0.000000 12 H 3.785619 0.000000 13 H 2.782179 1.747303 0.000000 14 H 2.782179 1.747303 1.747303 0.000000 Stoichiometry C5H7N2(1+) Framework group CS[SG(C5H5N2),X(H2)] Deg. of freedom 24 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 2.374098 0.000000 2 6 0 0.000000 0.854098 0.000000 3 6 0 1.233653 0.141848 0.000000 4 6 0 1.233653 -1.282652 0.000000 5 7 0 0.000000 -1.994902 0.000000 6 6 0 -1.233653 -1.282652 0.000000 7 6 0 -1.233653 0.141848 0.000000 8 1 0 -2.177621 0.686848 0.000000 9 1 0 -2.177621 -1.827652 0.000000 10 1 0 2.177621 -1.827652 0.000000 11 1 0 2.177621 0.686848 0.000000 12 1 0 -1.008806 2.730765 0.000000 13 1 0 0.504403 2.730765 0.873651 14 1 0 0.504403 2.730765 -0.873651 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3061103 2.3529908 1.6464575 Standard basis: 6-31G(d) (6D, 7F) There are 89 symmetry adapted cartesian basis functions of A' symmetry. There are 30 symmetry adapted cartesian basis functions of A" symmetry. There are 89 symmetry adapted basis functions of A' symmetry. There are 30 symmetry adapted basis functions of A" symmetry. 119 basis functions, 224 primitive gaussians, 119 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 274.5700524631 Hartrees. NAtoms= 14 NActive= 14 NUniq= 13 SFac= 1.16D+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= 119 RedAO= T EigKep= 1.32D-03 NBF= 89 30 NBsUse= 119 1.00D-06 EigRej= -1.00D+00 NBFU= 89 30 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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') 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') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=39131291. 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) = -303.953621441 A.U. after 15 cycles NFock= 15 Conv=0.64D-08 -V/T= 2.0130 ********************************************************************** 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') 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -14.69016 -14.50617 -10.45221 -10.40270 -10.40266 Alpha occ. eigenvalues -- -10.39115 -10.38960 -1.20330 -1.06450 -0.96482 Alpha occ. eigenvalues -- -0.92777 -0.81471 -0.81367 -0.78472 -0.75960 Alpha occ. eigenvalues -- -0.72341 -0.65629 -0.63452 -0.60676 -0.60043 Alpha occ. eigenvalues -- -0.54555 -0.54117 -0.44931 -0.42860 -0.40815 Alpha virt. eigenvalues -- -0.21461 -0.18716 -0.18562 -0.12932 -0.11653 Alpha virt. eigenvalues -- -0.09323 -0.04232 -0.01701 -0.01558 0.01142 Alpha virt. eigenvalues -- 0.02346 0.05941 0.11509 0.12613 0.13280 Alpha virt. eigenvalues -- 0.28477 0.30411 0.30888 0.34106 0.36282 Alpha virt. eigenvalues -- 0.37053 0.40484 0.40541 0.42101 0.42607 Alpha virt. eigenvalues -- 0.45258 0.48577 0.48776 0.50665 0.51137 Alpha virt. eigenvalues -- 0.55914 0.57361 0.59003 0.59872 0.62284 Alpha virt. eigenvalues -- 0.66633 0.67082 0.70447 0.70602 0.74099 Alpha virt. eigenvalues -- 0.75984 0.77144 0.81690 0.86242 0.90739 Alpha virt. eigenvalues -- 0.94253 0.96432 1.02291 1.06811 1.12411 Alpha virt. eigenvalues -- 1.13412 1.25530 1.26715 1.28816 1.32468 Alpha virt. eigenvalues -- 1.34231 1.35141 1.51352 1.57025 1.60479 Alpha virt. eigenvalues -- 1.61434 1.64186 1.64528 1.68540 1.76382 Alpha virt. eigenvalues -- 1.79784 1.87579 1.91020 1.91427 1.95616 Alpha virt. eigenvalues -- 1.95940 2.03803 2.06191 2.09206 2.11387 Alpha virt. eigenvalues -- 2.13525 2.15818 2.36127 2.37929 2.41955 Alpha virt. eigenvalues -- 2.43150 2.47815 2.50016 2.57170 2.58497 Alpha virt. eigenvalues -- 2.82397 3.08122 3.53883 3.80609 3.88057 Alpha virt. eigenvalues -- 3.91917 4.05612 4.12830 4.39440 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.881251 0.152846 -0.057244 0.002403 0.000028 0.003046 2 C 0.152846 4.833930 0.520784 -0.022592 -0.043533 -0.025143 3 C -0.057244 0.520784 5.020021 0.459300 -0.021389 -0.033369 4 C 0.002403 -0.022592 0.459300 4.795142 0.401992 -0.040265 5 N 0.000028 -0.043533 -0.021389 0.401992 6.730620 0.403802 6 C 0.003046 -0.025143 -0.033369 -0.040265 0.403802 4.798837 7 C -0.043574 0.532037 -0.034419 -0.032609 -0.021819 0.457978 8 H -0.006503 -0.047853 0.004602 0.000263 0.003565 -0.017925 9 H -0.000073 0.002535 0.000164 0.003460 -0.036985 0.381692 10 H -0.000067 0.002382 -0.053496 0.382168 -0.036843 0.003495 11 H -0.004460 -0.053104 0.348468 -0.017178 0.003617 0.000293 12 H 0.286750 -0.019837 0.002782 -0.000006 0.000027 0.000083 13 H 0.290836 -0.019009 -0.000289 0.000055 0.000020 -0.000030 14 H 0.290836 -0.019009 -0.000289 0.000055 0.000020 -0.000030 7 8 9 10 11 12 1 N -0.043574 -0.006503 -0.000073 -0.000067 -0.004460 0.286750 2 C 0.532037 -0.047853 0.002535 0.002382 -0.053104 -0.019837 3 C -0.034419 0.004602 0.000164 -0.053496 0.348468 0.002782 4 C -0.032609 0.000263 0.003460 0.382168 -0.017178 -0.000006 5 N -0.021819 0.003565 -0.036985 -0.036843 0.003617 0.000027 6 C 0.457978 -0.017925 0.381692 0.003495 0.000293 0.000083 7 C 5.000966 0.342256 -0.053448 0.000163 0.004235 0.002967 8 H 0.342256 0.534921 -0.001175 0.000012 -0.000070 0.007278 9 H -0.053448 -0.001175 0.479432 -0.000054 0.000012 -0.000001 10 H 0.000163 0.000012 -0.000054 0.478888 -0.001252 0.000002 11 H 0.004235 -0.000070 0.000012 -0.001252 0.533801 0.000003 12 H 0.002967 0.007278 -0.000001 0.000002 0.000003 0.297819 13 H 0.000550 0.000042 0.000002 0.000001 0.001570 -0.010426 14 H 0.000550 0.000042 0.000002 0.000001 0.001570 -0.010426 13 14 1 N 0.290836 0.290836 2 C -0.019009 -0.019009 3 C -0.000289 -0.000289 4 C 0.000055 0.000055 5 N 0.000020 0.000020 6 C -0.000030 -0.000030 7 C 0.000550 0.000550 8 H 0.000042 0.000042 9 H 0.000002 0.000002 10 H 0.000001 0.000001 11 H 0.001570 0.001570 12 H -0.010426 -0.010426 13 H 0.303402 -0.014059 14 H -0.014059 0.303402 Mulliken charges: 1 1 N -0.796074 2 C 0.205566 3 C -0.155626 4 C 0.067812 5 N -0.383120 6 C 0.067539 7 C -0.155833 8 H 0.180545 9 H 0.224437 10 H 0.224601 11 H 0.182495 12 H 0.442987 13 H 0.447336 14 H 0.447336 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.541585 2 C 0.205566 3 C 0.026869 4 C 0.292413 5 N -0.383120 6 C 0.291975 7 C 0.024713 Electronic spatial extent (au): = 702.7257 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0327 Y= 9.7820 Z= 0.0000 Tot= 9.7820 Quadrupole moment (field-independent basis, Debye-Ang): XX= -26.2620 YY= -13.7232 ZZ= -39.5969 XY= 0.0736 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.2653 YY= 12.8042 ZZ= -13.0695 XY= 0.0736 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.4693 YYY= 94.8313 ZZZ= 0.0000 XYY= 0.1485 XXY= -0.5424 XXZ= 0.0000 XZZ= 1.6408 YZZ= 11.2073 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -238.5041 YYYY= -387.3004 ZZZZ= -41.9032 XXXY= -4.1401 XXXZ= 0.0000 YYYX= 0.1026 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -94.0002 XXZZ= -60.3201 YYZZ= -81.6503 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 4.5382 N-N= 2.745700524631D+02 E-N=-1.243757511589D+03 KE= 3.000564854005D+02 Symmetry A' KE= 2.902393263937D+02 Symmetry A" KE= 9.817159006785D+00 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 7 0.000891316 0.000000000 0.000439813 2 6 -0.002125562 0.000000000 0.039378117 3 6 -0.012629694 0.000000000 -0.003297442 4 6 -0.076472305 0.000000001 -0.010122743 5 7 -0.000868273 0.000000000 -0.040742365 6 6 0.076713508 -0.000000001 -0.008491319 7 6 0.014493592 0.000000000 -0.003896510 8 1 -0.000178724 0.000000000 0.001812914 9 1 0.007925838 0.000000000 0.004050361 10 1 -0.007920075 0.000000000 0.004011636 11 1 -0.000034679 0.000000000 0.001974867 12 1 0.029856104 0.000000000 0.005938369 13 1 -0.014825524 -0.025406786 0.004472152 14 1 -0.014825523 0.025406786 0.004472151 ------------------------------------------------------------------- Cartesian Forces: Max 0.076713508 RMS 0.020920787 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.071087889 RMS 0.017629983 Search for a local minimum. Step number 1 out of a maximum of 72 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.01137 0.01464 0.01615 0.01649 Eigenvalues --- 0.01720 0.01765 0.01765 0.01765 0.07239 Eigenvalues --- 0.07239 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22000 0.22833 Eigenvalues --- 0.23883 0.25000 0.30367 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.37230 0.37230 0.37230 Eigenvalues --- 0.38396 0.39118 0.41790 0.41790 0.41790 Eigenvalues --- 0.41790 RFO step: Lambda=-4.60942224D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.880 Iteration 1 RMS(Cart)= 0.05315361 RMS(Int)= 0.00077794 Iteration 2 RMS(Cart)= 0.00092417 RMS(Int)= 0.00008971 Iteration 3 RMS(Cart)= 0.00000053 RMS(Int)= 0.00008971 ClnCor: largest displacement from symmetrization is 5.43D-09 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87238 -0.01532 0.00000 -0.03856 -0.03856 2.83383 R2 2.02201 -0.03013 0.00000 -0.06338 -0.06338 1.95863 R3 2.02201 -0.02922 0.00000 -0.06147 -0.06147 1.96054 R4 2.02201 -0.02922 0.00000 -0.06147 -0.06147 1.96054 R5 2.69191 -0.03781 0.00000 -0.06914 -0.06918 2.62273 R6 2.69191 -0.03866 0.00000 -0.07077 -0.07082 2.62110 R7 2.69191 -0.02606 0.00000 -0.04942 -0.04941 2.64250 R8 2.05980 -0.00102 0.00000 -0.00227 -0.00227 2.05753 R9 2.69191 -0.06992 0.00000 -0.13519 -0.13514 2.55678 R10 2.05980 -0.00485 0.00000 -0.01084 -0.01084 2.04896 R11 2.69191 -0.07109 0.00000 -0.13742 -0.13738 2.55454 R12 2.69191 -0.02523 0.00000 -0.04787 -0.04788 2.64403 R13 2.05980 -0.00484 0.00000 -0.01080 -0.01080 2.04900 R14 2.05980 -0.00075 0.00000 -0.00168 -0.00168 2.05813 A1 1.91063 0.00371 0.00000 0.01524 0.01504 1.92567 A2 1.91063 0.00600 0.00000 0.02591 0.02561 1.93625 A3 1.91063 0.00600 0.00000 0.02591 0.02561 1.93625 A4 1.91063 -0.00510 0.00000 -0.02237 -0.02256 1.88807 A5 1.91063 -0.00510 0.00000 -0.02237 -0.02256 1.88807 A6 1.91063 -0.00551 0.00000 -0.02231 -0.02268 1.88795 A7 2.09440 -0.00110 0.00000 -0.00752 -0.00747 2.08693 A8 2.09440 -0.00056 0.00000 -0.00592 -0.00587 2.08853 A9 2.09440 0.00165 0.00000 0.01344 0.01334 2.10773 A10 2.09440 -0.01456 0.00000 -0.04330 -0.04335 2.05105 A11 2.09440 0.00903 0.00000 0.02911 0.02913 2.12353 A12 2.09440 0.00553 0.00000 0.01419 0.01422 2.10861 A13 2.09440 0.01896 0.00000 0.05829 0.05834 2.15274 A14 2.09440 -0.00182 0.00000 0.00357 0.00354 2.09794 A15 2.09440 -0.01714 0.00000 -0.06186 -0.06189 2.03251 A16 2.09440 -0.01053 0.00000 -0.04357 -0.04344 2.05095 A17 2.09440 0.01843 0.00000 0.05648 0.05650 2.15090 A18 2.09440 -0.01690 0.00000 -0.06108 -0.06109 2.03330 A19 2.09440 -0.00152 0.00000 0.00460 0.00459 2.09898 A20 2.09440 -0.01395 0.00000 -0.04133 -0.04139 2.05300 A21 2.09440 0.00868 0.00000 0.02795 0.02798 2.12238 A22 2.09440 0.00527 0.00000 0.01338 0.01341 2.10781 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 -1.04720 -0.00030 0.00000 -0.00220 -0.00227 -1.04947 D4 2.09440 -0.00030 0.00000 -0.00220 -0.00227 2.09212 D5 1.04720 0.00030 0.00000 0.00220 0.00227 1.04947 D6 -2.09440 0.00030 0.00000 0.00220 0.00227 -2.09212 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D24 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D25 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.071088 0.000450 NO RMS Force 0.017630 0.000300 NO Maximum Displacement 0.199176 0.001800 NO RMS Displacement 0.053496 0.001200 NO Predicted change in Energy=-2.479198D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.001446 0.000000 0.036281 2 6 0 0.000340 0.000000 1.535877 3 6 0 1.206932 0.000000 2.221715 4 6 0 1.155743 0.000000 3.619129 5 7 0 -0.001007 0.000000 4.320920 6 6 0 -1.156751 0.000000 3.619757 7 6 0 -1.205414 0.000000 2.221440 8 1 0 -2.160039 0.000000 1.697169 9 1 0 -2.073699 0.000000 4.198444 10 1 0 2.072221 0.000000 4.198523 11 1 0 2.161814 0.000000 1.698572 12 1 0 -0.970165 0.000000 -0.324581 13 1 0 0.484289 0.840243 -0.334123 14 1 0 0.484289 -0.840243 -0.334123 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.499597 0.000000 3 C 2.495860 1.387890 0.000000 4 C 3.764200 2.382204 1.398351 0.000000 5 N 4.284640 2.785043 2.421937 1.352989 0.000000 6 C 3.765995 2.383572 2.746182 2.312493 1.351804 7 C 2.496284 1.387026 2.412346 2.743829 2.420416 8 H 2.725907 2.166391 3.407586 3.832536 3.397865 9 H 4.650788 3.375040 3.830143 3.280991 2.076308 10 H 4.648911 3.373778 2.157892 1.084265 2.076838 11 H 2.725877 2.167589 1.088797 2.168114 3.399191 12 H 1.036460 2.098377 3.350130 4.480216 4.745519 13 H 1.037470 2.106446 2.785772 4.096957 4.755097 14 H 1.037470 2.106446 2.785772 4.096957 4.755097 6 7 8 9 10 6 C 0.000000 7 C 1.399163 0.000000 8 H 2.168624 1.089113 0.000000 9 H 1.084285 2.159273 2.502764 0.000000 10 H 3.280431 3.827761 4.916177 4.145920 0.000000 11 H 3.834556 3.407583 4.321853 4.918224 2.501556 12 H 3.948749 2.556867 2.345906 4.655700 5.451109 13 H 4.362589 3.176793 3.438696 5.271952 4.875697 14 H 4.362589 3.176793 3.438696 5.271952 4.875697 11 12 13 14 11 H 0.000000 12 H 3.728598 0.000000 13 H 2.766216 1.679743 0.000000 14 H 2.766216 1.679743 1.680486 0.000000 Stoichiometry C5H7N2(1+) Framework group CS[SG(C5H5N2),X(H2)] Deg. of freedom 24 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000735 2.328578 0.000000 2 6 0 0.000000 0.828982 0.000000 3 6 0 1.206762 0.143442 0.000000 4 6 0 1.155918 -1.253985 0.000000 5 7 0 -0.000658 -1.956061 0.000000 6 6 0 -1.156575 -1.255184 0.000000 7 6 0 -1.205585 0.143120 0.000000 8 1 0 -2.160339 0.667155 0.000000 9 1 0 -2.073381 -1.834097 0.000000 10 1 0 2.072539 -1.833152 0.000000 11 1 0 2.161515 0.666821 0.000000 12 1 0 -0.970965 2.689200 0.000000 13 1 0 0.483487 2.699101 0.840243 14 1 0 0.483487 2.699101 -0.840243 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7481382 2.4444165 1.7318018 Standard basis: 6-31G(d) (6D, 7F) There are 89 symmetry adapted cartesian basis functions of A' symmetry. There are 30 symmetry adapted cartesian basis functions of A" symmetry. There are 89 symmetry adapted basis functions of A' symmetry. There are 30 symmetry adapted basis functions of A" symmetry. 119 basis functions, 224 primitive gaussians, 119 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 282.0293899827 Hartrees. NAtoms= 14 NActive= 14 NUniq= 13 SFac= 1.16D+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= 119 RedAO= T EigKep= 1.12D-03 NBF= 89 30 NBsUse= 119 1.00D-06 EigRej= -1.00D+00 NBFU= 89 30 Initial guess from the checkpoint file: "/scratch/webmo-13362/379205/Gau-14614.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000010 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') 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") ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=39131291. 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) = -303.978192199 A.U. after 13 cycles NFock= 13 Conv=0.32D-08 -V/T= 2.0103 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 7 0.000096667 0.000000000 0.001487399 2 6 -0.000664066 0.000000000 0.009172438 3 6 0.005282556 0.000000000 -0.006275864 4 6 -0.016216186 0.000000000 0.005428562 5 7 -0.000365248 0.000000000 -0.015435916 6 6 0.016608463 0.000000000 0.006304054 7 6 -0.004650291 0.000000000 -0.006969661 8 1 0.000037082 0.000000000 0.002000222 9 1 -0.001009484 0.000000000 0.000834816 10 1 0.000968892 0.000000000 0.000899917 11 1 -0.000106887 0.000000000 0.001986005 12 1 0.006773512 0.000000000 0.000227477 13 1 -0.003377505 -0.005739186 0.000170276 14 1 -0.003377505 0.005739186 0.000170276 ------------------------------------------------------------------- Cartesian Forces: Max 0.016608463 RMS 0.005382535 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014508786 RMS 0.003395394 Search for a local minimum. Step number 2 out of a maximum of 72 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.46D-02 DEPred=-2.48D-02 R= 9.91D-01 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0009D-01 Trust test= 9.91D-01 RLast= 3.00D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.01144 0.01470 0.01623 0.01655 Eigenvalues --- 0.01716 0.01765 0.01765 0.01765 0.06944 Eigenvalues --- 0.07020 0.15844 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16224 0.22000 0.22787 Eigenvalues --- 0.24303 0.25000 0.30442 0.34706 0.34813 Eigenvalues --- 0.34813 0.34822 0.36504 0.37230 0.37230 Eigenvalues --- 0.38122 0.38208 0.41579 0.41790 0.41790 Eigenvalues --- 0.46103 RFO step: Lambda=-9.57781408D-04 EMin= 2.30000000D-03 Quartic linear search produced a step of 0.16456. Iteration 1 RMS(Cart)= 0.01153310 RMS(Int)= 0.00010073 Iteration 2 RMS(Cart)= 0.00012869 RMS(Int)= 0.00003691 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003691 ClnCor: largest displacement from symmetrization is 1.82D-09 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83383 -0.00206 -0.00634 0.00106 -0.00528 2.82855 R2 1.95863 -0.00643 -0.01043 -0.00620 -0.01663 1.94199 R3 1.96054 -0.00628 -0.01012 -0.00614 -0.01626 1.94428 R4 1.96054 -0.00628 -0.01012 -0.00614 -0.01626 1.94428 R5 2.62273 -0.00121 -0.01138 0.01268 0.00128 2.62401 R6 2.62110 -0.00177 -0.01165 0.01146 -0.00021 2.62089 R7 2.64250 -0.00110 -0.00813 0.00741 -0.00072 2.64178 R8 2.05753 -0.00105 -0.00037 -0.00299 -0.00337 2.05416 R9 2.55678 -0.01403 -0.02224 -0.01159 -0.03380 2.52297 R10 2.04896 0.00130 -0.00178 0.00674 0.00496 2.05392 R11 2.55454 -0.01451 -0.02261 -0.01243 -0.03502 2.51952 R12 2.64403 -0.00062 -0.00788 0.00842 0.00054 2.64458 R13 2.04900 0.00130 -0.00178 0.00674 0.00497 2.05397 R14 2.05813 -0.00099 -0.00028 -0.00294 -0.00322 2.05491 A1 1.92567 0.00196 0.00248 0.00981 0.01218 1.93786 A2 1.93625 0.00210 0.00421 0.00780 0.01190 1.94814 A3 1.93625 0.00210 0.00421 0.00780 0.01190 1.94814 A4 1.88807 -0.00215 -0.00371 -0.00893 -0.01274 1.87533 A5 1.88807 -0.00215 -0.00371 -0.00893 -0.01274 1.87533 A6 1.88795 -0.00214 -0.00373 -0.00870 -0.01256 1.87539 A7 2.08693 -0.00167 -0.00123 -0.00865 -0.00985 2.07707 A8 2.08853 -0.00149 -0.00097 -0.00820 -0.00915 2.07938 A9 2.10773 0.00315 0.00219 0.01685 0.01900 2.12673 A10 2.05105 -0.00552 -0.00713 -0.01420 -0.02135 2.02970 A11 2.12353 0.00450 0.00479 0.01753 0.02233 2.14586 A12 2.10861 0.00101 0.00234 -0.00333 -0.00098 2.10763 A13 2.15274 0.00193 0.00960 -0.00624 0.00339 2.15612 A14 2.09794 -0.00071 0.00058 -0.00461 -0.00404 2.09390 A15 2.03251 -0.00122 -0.01018 0.01085 0.00065 2.03316 A16 2.05095 0.00401 -0.00715 0.02403 0.01694 2.06789 A17 2.15090 0.00187 0.00930 -0.00608 0.00323 2.15413 A18 2.03330 -0.00110 -0.01005 0.01145 0.00139 2.03470 A19 2.09898 -0.00077 0.00075 -0.00537 -0.00462 2.09436 A20 2.05300 -0.00545 -0.00681 -0.01437 -0.02121 2.03180 A21 2.12238 0.00451 0.00460 0.01794 0.02256 2.14494 A22 2.10781 0.00094 0.00221 -0.00357 -0.00135 2.10645 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 -1.04947 -0.00005 -0.00037 0.00029 -0.00009 -1.04957 D4 2.09212 -0.00005 -0.00037 0.00029 -0.00009 2.09203 D5 1.04947 0.00005 0.00037 -0.00029 0.00009 1.04957 D6 -2.09212 0.00005 0.00037 -0.00029 0.00009 -2.09203 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D24 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D25 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.014509 0.000450 NO RMS Force 0.003395 0.000300 NO Maximum Displacement 0.046000 0.001800 NO RMS Displacement 0.011559 0.001200 NO Predicted change in Energy=-1.151668D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.001453 0.000000 0.045947 2 6 0 -0.000026 0.000000 1.542748 3 6 0 1.213687 0.000000 2.217295 4 6 0 1.146108 0.000000 3.613630 5 7 0 -0.001095 0.000000 4.296577 6 6 0 -1.146884 0.000000 3.614830 7 6 0 -1.212071 0.000000 2.216898 8 1 0 -2.172011 0.000000 1.706038 9 1 0 -2.061863 0.000000 4.201508 10 1 0 2.060303 0.000000 4.201489 11 1 0 2.173575 0.000000 1.707184 12 1 0 -0.957384 0.000000 -0.323798 13 1 0 0.478104 0.829468 -0.332673 14 1 0 0.478104 -0.829468 -0.332673 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.496802 0.000000 3 C 2.486818 1.388564 0.000000 4 C 3.746812 2.366892 1.397970 0.000000 5 N 4.250631 2.753830 2.408135 1.335100 0.000000 6 C 3.749080 2.368292 2.743246 2.292993 1.333271 7 C 2.487100 1.386915 2.425758 2.740780 2.406560 8 H 2.734931 2.178114 3.424081 3.827378 3.379906 9 H 4.639608 3.364548 3.829665 3.261393 2.062960 10 H 4.637607 3.363608 2.157264 1.086890 2.063590 11 H 2.734561 2.179812 1.087014 2.165693 3.381442 12 H 1.027657 2.097744 3.342260 4.464081 4.718300 13 H 1.028867 2.105666 2.780546 4.087488 4.727326 14 H 1.028867 2.105666 2.780546 4.087488 4.727326 6 7 8 9 10 6 C 0.000000 7 C 1.399451 0.000000 8 H 2.166649 1.087410 0.000000 9 H 1.086913 2.158894 2.497900 0.000000 10 H 3.260402 3.827145 4.913222 4.122166 0.000000 11 H 3.829434 3.423801 4.345586 4.915343 2.496876 12 H 3.943184 2.553429 2.365492 4.658140 5.439178 13 H 4.348722 3.169388 3.444920 5.262913 4.873397 14 H 4.348722 3.169388 3.444920 5.262913 4.873397 11 12 13 14 11 H 0.000000 12 H 3.731996 0.000000 13 H 2.779147 1.657927 0.000000 14 H 2.779147 1.657927 1.658935 0.000000 Stoichiometry C5H7N2(1+) Framework group CS[SG(C5H5N2),X(H2)] Deg. of freedom 24 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.001748 2.315958 0.000000 2 6 0 0.000000 0.819157 0.000000 3 6 0 1.213591 0.144392 0.000000 4 6 0 1.145761 -1.251932 0.000000 5 7 0 -0.001566 -1.934672 0.000000 6 6 0 -1.147232 -1.252718 0.000000 7 6 0 -1.212167 0.145225 0.000000 8 1 0 -2.172014 0.656258 0.000000 9 1 0 -2.062317 -1.839232 0.000000 10 1 0 2.059850 -1.839956 0.000000 11 1 0 2.173571 0.654329 0.000000 12 1 0 -0.957022 2.685875 0.000000 13 1 0 0.478468 2.694492 0.829468 14 1 0 0.478468 2.694492 -0.829468 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7624233 2.4730209 1.7469883 Standard basis: 6-31G(d) (6D, 7F) There are 89 symmetry adapted cartesian basis functions of A' symmetry. There are 30 symmetry adapted cartesian basis functions of A" symmetry. There are 89 symmetry adapted basis functions of A' symmetry. There are 30 symmetry adapted basis functions of A" symmetry. 119 basis functions, 224 primitive gaussians, 119 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 283.1729219086 Hartrees. NAtoms= 14 NActive= 14 NUniq= 13 SFac= 1.16D+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= 119 RedAO= T EigKep= 1.12D-03 NBF= 89 30 NBsUse= 119 1.00D-06 EigRej= -1.00D+00 NBFU= 89 30 Initial guess from the checkpoint file: "/scratch/webmo-13362/379205/Gau-14614.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000202 Ang= 0.02 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') 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") ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=39131291. 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) = -303.979230339 A.U. after 12 cycles NFock= 12 Conv=0.40D-08 -V/T= 2.0098 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 7 0.000145562 0.000000000 0.001113830 2 6 -0.000215527 0.000000000 0.003380624 3 6 0.000375301 0.000000000 -0.002964399 4 6 0.000522711 0.000000000 0.000858936 5 7 -0.000028304 0.000000000 0.001352668 6 6 -0.000432857 0.000000000 0.001159089 7 6 -0.000261815 0.000000000 -0.003238744 8 1 0.000333233 0.000000000 0.000197103 9 1 -0.000172549 0.000000000 -0.000154382 10 1 0.000146300 0.000000000 -0.000134039 11 1 -0.000321744 0.000000000 0.000158408 12 1 -0.000549358 0.000000000 -0.000562499 13 1 0.000229524 0.000487130 -0.000583298 14 1 0.000229524 -0.000487130 -0.000583298 ------------------------------------------------------------------- Cartesian Forces: Max 0.003380624 RMS 0.000961718 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001659944 RMS 0.000513621 Search for a local minimum. Step number 3 out of a maximum of 72 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= -1.04D-03 DEPred=-1.15D-03 R= 9.01D-01 TightC=F SS= 1.41D+00 RLast= 8.36D-02 DXNew= 8.4853D-01 2.5093D-01 Trust test= 9.01D-01 RLast= 8.36D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.01156 0.01468 0.01622 0.01655 Eigenvalues --- 0.01714 0.01765 0.01765 0.01765 0.06804 Eigenvalues --- 0.06880 0.15430 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16032 0.16281 0.21990 0.22001 Eigenvalues --- 0.24021 0.25000 0.30493 0.34649 0.34813 Eigenvalues --- 0.34813 0.34855 0.37230 0.37230 0.37706 Eigenvalues --- 0.38148 0.40138 0.41391 0.41790 0.41790 Eigenvalues --- 0.52690 RFO step: Lambda=-4.54328063D-05 EMin= 2.30000000D-03 Quartic linear search produced a step of -0.01622. Iteration 1 RMS(Cart)= 0.00138779 RMS(Int)= 0.00000230 Iteration 2 RMS(Cart)= 0.00000315 RMS(Int)= 0.00000084 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000084 ClnCor: largest displacement from symmetrization is 5.63D-10 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82855 0.00062 0.00009 0.00165 0.00174 2.83029 R2 1.94199 0.00071 0.00027 0.00114 0.00141 1.94340 R3 1.94428 0.00072 0.00026 0.00117 0.00143 1.94571 R4 1.94428 0.00072 0.00026 0.00117 0.00143 1.94571 R5 2.62401 -0.00092 -0.00002 -0.00255 -0.00257 2.62143 R6 2.62089 -0.00106 0.00000 -0.00293 -0.00292 2.61796 R7 2.64178 0.00145 0.00001 0.00317 0.00319 2.64497 R8 2.05416 -0.00036 0.00005 -0.00111 -0.00106 2.05310 R9 2.52297 0.00123 0.00055 0.00153 0.00208 2.52505 R10 2.05392 0.00005 -0.00008 0.00023 0.00015 2.05407 R11 2.51952 0.00117 0.00057 0.00136 0.00193 2.52144 R12 2.64458 0.00166 -0.00001 0.00372 0.00371 2.64829 R13 2.05397 0.00006 -0.00008 0.00027 0.00019 2.05415 R14 2.05491 -0.00039 0.00005 -0.00118 -0.00113 2.05378 A1 1.93786 0.00028 -0.00020 0.00202 0.00182 1.93967 A2 1.94814 0.00032 -0.00019 0.00253 0.00233 1.95047 A3 1.94814 0.00032 -0.00019 0.00253 0.00233 1.95047 A4 1.87533 -0.00034 0.00021 -0.00271 -0.00250 1.87283 A5 1.87533 -0.00034 0.00021 -0.00271 -0.00250 1.87283 A6 1.87539 -0.00031 0.00020 -0.00215 -0.00195 1.87344 A7 2.07707 -0.00077 0.00016 -0.00307 -0.00292 2.07416 A8 2.07938 -0.00063 0.00015 -0.00250 -0.00236 2.07702 A9 2.12673 0.00140 -0.00031 0.00558 0.00527 2.13200 A10 2.02970 -0.00040 0.00035 -0.00287 -0.00252 2.02718 A11 2.14586 0.00019 -0.00036 0.00177 0.00141 2.14727 A12 2.10763 0.00020 0.00002 0.00110 0.00111 2.10874 A13 2.15612 -0.00004 -0.00005 0.00055 0.00049 2.15662 A14 2.09390 -0.00017 0.00007 -0.00129 -0.00123 2.09267 A15 2.03316 0.00021 -0.00001 0.00074 0.00073 2.03390 A16 2.06789 -0.00048 -0.00027 -0.00080 -0.00108 2.06681 A17 2.15413 -0.00007 -0.00005 0.00046 0.00041 2.15454 A18 2.03470 0.00027 -0.00002 0.00108 0.00106 2.03575 A19 2.09436 -0.00020 0.00008 -0.00154 -0.00147 2.09289 A20 2.03180 -0.00042 0.00034 -0.00291 -0.00257 2.02923 A21 2.14494 0.00022 -0.00037 0.00192 0.00156 2.14649 A22 2.10645 0.00020 0.00002 0.00099 0.00101 2.10746 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 -1.04957 -0.00002 0.00000 -0.00037 -0.00037 -1.04994 D4 2.09203 -0.00002 0.00000 -0.00037 -0.00037 2.09166 D5 1.04957 0.00002 0.00000 0.00037 0.00037 1.04994 D6 -2.09203 0.00002 0.00000 0.00037 0.00037 -2.09166 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D24 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D25 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001660 0.000450 NO RMS Force 0.000514 0.000300 NO Maximum Displacement 0.005364 0.001800 NO RMS Displacement 0.001388 0.001200 NO Predicted change in Energy=-2.294949D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.001693 0.000000 0.047865 2 6 0 -0.000174 0.000000 1.545587 3 6 0 1.214135 0.000000 2.216248 4 6 0 1.146661 0.000000 3.614277 5 7 0 -0.001060 0.000000 4.298504 6 6 0 -1.147412 0.000000 3.615711 7 6 0 -1.212623 0.000000 2.215816 8 1 0 -2.171496 0.000000 1.704221 9 1 0 -2.063362 0.000000 4.201057 10 1 0 2.061718 0.000000 4.200935 11 1 0 2.172891 0.000000 1.705204 12 1 0 -0.957067 0.000000 -0.324140 13 1 0 0.478048 0.829484 -0.333142 14 1 0 0.478048 -0.829484 -0.333142 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.497723 0.000000 3 C 2.484331 1.387203 0.000000 4 C 3.745697 2.365313 1.399656 0.000000 5 N 4.250640 2.752918 2.410910 1.336200 0.000000 6 C 3.748329 2.366764 2.745068 2.294073 1.334290 7 C 2.484869 1.385367 2.426758 2.742611 2.409456 8 H 2.732447 2.177109 3.424130 3.828639 3.382469 9 H 4.638260 3.362777 3.831638 3.263213 2.064603 10 H 4.635913 3.361885 2.158097 1.086968 2.065084 11 H 2.731460 2.178919 1.086453 2.167420 3.383972 12 H 1.028401 2.100363 3.341809 4.465064 4.720465 13 H 1.029624 2.108640 2.780154 4.088667 4.729665 14 H 1.029624 2.108640 2.780154 4.088667 4.729665 6 7 8 9 10 6 C 0.000000 7 C 1.401413 0.000000 8 H 2.168534 1.086814 0.000000 9 H 1.087012 2.159847 2.499176 0.000000 10 H 3.262055 3.829101 4.914639 4.125080 0.000000 11 H 3.830725 3.423804 4.344387 4.916821 2.498206 12 H 3.944447 2.552780 2.364125 4.658465 5.439611 13 H 4.350127 3.169164 3.443686 5.263627 4.873798 14 H 4.350127 3.169164 3.443686 5.263627 4.873798 11 12 13 14 11 H 0.000000 12 H 3.730265 0.000000 13 H 2.777659 1.657613 0.000000 14 H 2.777659 1.657613 1.658969 0.000000 Stoichiometry C5H7N2(1+) Framework group CS[SG(C5H5N2),X(H2)] Deg. of freedom 24 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.002427 2.314711 0.000000 2 6 0 0.000000 0.816990 0.000000 3 6 0 1.214057 0.145875 0.000000 4 6 0 1.146060 -1.252129 0.000000 5 7 0 -0.001916 -1.935927 0.000000 6 6 0 -1.148013 -1.252705 0.000000 7 6 0 -1.212700 0.147214 0.000000 8 1 0 -2.171381 0.659168 0.000000 9 1 0 -2.064182 -1.837709 0.000000 10 1 0 2.060899 -1.839129 0.000000 11 1 0 2.173005 0.656560 0.000000 12 1 0 -0.956194 2.687075 0.000000 13 1 0 0.478924 2.695540 0.829484 14 1 0 0.478924 2.695540 -0.829484 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7581533 2.4732980 1.7467345 Standard basis: 6-31G(d) (6D, 7F) There are 89 symmetry adapted cartesian basis functions of A' symmetry. There are 30 symmetry adapted cartesian basis functions of A" symmetry. There are 89 symmetry adapted basis functions of A' symmetry. There are 30 symmetry adapted basis functions of A" symmetry. 119 basis functions, 224 primitive gaussians, 119 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 283.1080377242 Hartrees. NAtoms= 14 NActive= 14 NUniq= 13 SFac= 1.16D+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= 119 RedAO= T EigKep= 1.13D-03 NBF= 89 30 NBsUse= 119 1.00D-06 EigRej= -1.00D+00 NBFU= 89 30 Initial guess from the checkpoint file: "/scratch/webmo-13362/379205/Gau-14614.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000100 Ang= 0.01 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') 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") Keep R1 ints in memory in symmetry-blocked form, NReq=39131291. 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) = -303.979255829 A.U. after 9 cycles NFock= 9 Conv=0.48D-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 7 -0.000009384 0.000000000 -0.000238777 2 6 -0.000038494 0.000000000 0.000722889 3 6 0.000264844 0.000000000 -0.000275080 4 6 0.000131073 0.000000000 0.000100123 5 7 -0.000061670 0.000000000 -0.000003247 6 6 -0.000027173 0.000000000 0.000234481 7 6 -0.000247454 0.000000000 -0.000384654 8 1 0.000032473 0.000000000 0.000082688 9 1 0.000015862 0.000000000 -0.000035633 10 1 -0.000014726 0.000000000 -0.000027844 11 1 -0.000037612 0.000000000 0.000047904 12 1 -0.000118424 0.000000000 -0.000091498 13 1 0.000055343 0.000106348 -0.000065676 14 1 0.000055343 -0.000106348 -0.000065676 ------------------------------------------------------------------- Cartesian Forces: Max 0.000722889 RMS 0.000161597 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000461627 RMS 0.000088562 Search for a local minimum. Step number 4 out of a maximum of 72 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= -2.55D-05 DEPred=-2.29D-05 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 1.26D-02 DXNew= 8.4853D-01 3.7715D-02 Trust test= 1.11D+00 RLast= 1.26D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00230 0.01159 0.01469 0.01622 0.01655 Eigenvalues --- 0.01714 0.01765 0.01765 0.01765 0.06781 Eigenvalues --- 0.06857 0.14720 0.15997 0.16000 0.16000 Eigenvalues --- 0.16000 0.16145 0.16232 0.20180 0.22004 Eigenvalues --- 0.23879 0.24996 0.30113 0.34670 0.34799 Eigenvalues --- 0.34813 0.34813 0.37230 0.37230 0.37596 Eigenvalues --- 0.38153 0.40123 0.41701 0.41790 0.43842 Eigenvalues --- 0.50775 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-9.39757743D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.12704 -0.12704 Iteration 1 RMS(Cart)= 0.00041219 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000014 ClnCor: largest displacement from symmetrization is 7.61D-11 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83029 0.00046 0.00022 0.00149 0.00171 2.83200 R2 1.94340 0.00014 0.00018 0.00018 0.00036 1.94376 R3 1.94571 0.00014 0.00018 0.00018 0.00036 1.94607 R4 1.94571 0.00014 0.00018 0.00018 0.00036 1.94607 R5 2.62143 0.00011 -0.00033 0.00047 0.00014 2.62158 R6 2.61796 0.00007 -0.00037 0.00040 0.00003 2.61799 R7 2.64497 0.00010 0.00040 -0.00011 0.00029 2.64526 R8 2.05310 -0.00006 -0.00013 -0.00009 -0.00022 2.05288 R9 2.52505 0.00014 0.00026 -0.00006 0.00021 2.52526 R10 2.05407 -0.00003 0.00002 -0.00011 -0.00009 2.05398 R11 2.52144 0.00006 0.00024 -0.00025 -0.00001 2.52144 R12 2.64829 0.00017 0.00047 0.00005 0.00052 2.64880 R13 2.05415 -0.00003 0.00002 -0.00012 -0.00010 2.05405 R14 2.05378 -0.00007 -0.00014 -0.00011 -0.00025 2.05353 A1 1.93967 0.00006 0.00023 0.00030 0.00053 1.94021 A2 1.95047 0.00001 0.00030 -0.00016 0.00014 1.95061 A3 1.95047 0.00001 0.00030 -0.00016 0.00014 1.95061 A4 1.87283 -0.00003 -0.00032 0.00002 -0.00030 1.87253 A5 1.87283 -0.00003 -0.00032 0.00002 -0.00030 1.87253 A6 1.87344 -0.00001 -0.00025 -0.00002 -0.00027 1.87317 A7 2.07416 -0.00013 -0.00037 -0.00035 -0.00072 2.07343 A8 2.07702 -0.00007 -0.00030 -0.00010 -0.00040 2.07662 A9 2.13200 0.00020 0.00067 0.00045 0.00113 2.13313 A10 2.02718 -0.00011 -0.00032 -0.00036 -0.00068 2.02650 A11 2.14727 0.00008 0.00018 0.00040 0.00058 2.14785 A12 2.10874 0.00002 0.00014 -0.00005 0.00009 2.10884 A13 2.15662 -0.00003 0.00006 -0.00013 -0.00006 2.15655 A14 2.09267 0.00001 -0.00016 0.00013 -0.00002 2.09265 A15 2.03390 0.00003 0.00009 -0.00001 0.00008 2.03398 A16 2.06681 0.00009 -0.00014 0.00052 0.00038 2.06718 A17 2.15454 -0.00002 0.00005 -0.00004 0.00002 2.15456 A18 2.03575 0.00004 0.00013 0.00005 0.00019 2.03594 A19 2.09289 -0.00002 -0.00019 -0.00002 -0.00021 2.09269 A20 2.02923 -0.00013 -0.00033 -0.00045 -0.00078 2.02845 A21 2.14649 0.00012 0.00020 0.00061 0.00081 2.14731 A22 2.10746 0.00001 0.00013 -0.00016 -0.00003 2.10743 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 -1.04994 0.00001 -0.00005 0.00013 0.00008 -1.04986 D4 2.09166 0.00001 -0.00005 0.00013 0.00008 2.09174 D5 1.04994 -0.00001 0.00005 -0.00013 -0.00008 1.04986 D6 -2.09166 -0.00001 0.00005 -0.00013 -0.00008 -2.09174 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D24 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D25 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000462 0.000450 NO RMS Force 0.000089 0.000300 YES Maximum Displacement 0.001772 0.001800 YES RMS Displacement 0.000412 0.001200 YES Predicted change in Energy=-9.540159D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.001727 0.000000 0.047625 2 6 0 -0.000323 0.000000 1.546251 3 6 0 1.214454 0.000000 2.216219 4 6 0 1.146866 0.000000 3.614398 5 7 0 -0.001045 0.000000 4.298522 6 6 0 -1.147557 0.000000 3.616004 7 6 0 -1.213137 0.000000 2.215852 8 1 0 -2.172039 0.000000 1.704596 9 1 0 -2.063433 0.000000 4.201367 10 1 0 2.061849 0.000000 4.201080 11 1 0 2.173097 0.000000 1.705214 12 1 0 -0.956967 0.000000 -0.325078 13 1 0 0.478255 0.829555 -0.333525 14 1 0 0.478255 -0.829555 -0.333525 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.498628 0.000000 3 C 2.484655 1.387278 0.000000 4 C 3.746093 2.365011 1.399812 0.000000 5 N 4.250897 2.752270 2.411103 1.336309 0.000000 6 C 3.748890 2.366436 2.745631 2.294423 1.334286 7 C 2.485377 1.385382 2.427591 2.743273 2.409706 8 H 2.733278 2.177481 3.424922 3.829161 3.382553 9 H 4.638799 3.362449 3.832147 3.263518 2.064675 10 H 4.636302 3.361647 2.158182 1.086917 2.065194 11 H 2.731749 2.179226 1.086335 2.167519 3.384101 12 H 1.028592 2.101676 3.342643 4.466048 4.721383 13 H 1.029813 2.109682 2.780530 4.089169 4.730089 14 H 1.029813 2.109682 2.780530 4.089169 4.730089 6 7 8 9 10 6 C 0.000000 7 C 1.401687 0.000000 8 H 2.168650 1.086681 0.000000 9 H 1.086959 2.159924 2.499132 0.000000 10 H 3.262300 3.829708 4.915103 4.125282 0.000000 11 H 3.831170 3.424519 4.345136 4.917211 2.498344 12 H 3.945687 2.553810 2.365581 4.659717 5.440529 13 H 4.350885 3.169904 3.444728 5.264369 4.874277 14 H 4.350885 3.169904 3.444728 5.264369 4.874277 11 12 13 14 11 H 0.000000 12 H 3.730870 0.000000 13 H 2.777968 1.657738 0.000000 14 H 2.777968 1.657738 1.659110 0.000000 Stoichiometry C5H7N2(1+) Framework group CS[SG(C5H5N2),X(H2)] Deg. of freedom 24 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.002845 2.315031 0.000000 2 6 0 0.000000 0.816406 0.000000 3 6 0 1.214421 0.145793 0.000000 4 6 0 1.146092 -1.252350 0.000000 5 7 0 -0.002182 -1.935864 0.000000 6 6 0 -1.148331 -1.252738 0.000000 7 6 0 -1.213169 0.147449 0.000000 8 1 0 -2.171799 0.659213 0.000000 9 1 0 -2.064518 -1.837615 0.000000 10 1 0 2.060764 -1.839516 0.000000 11 1 0 2.173336 0.656290 0.000000 12 1 0 -0.955651 2.688242 0.000000 13 1 0 0.479575 2.695928 0.829555 14 1 0 0.479575 2.695928 -0.829555 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7556331 2.4729895 1.7463515 Standard basis: 6-31G(d) (6D, 7F) There are 89 symmetry adapted cartesian basis functions of A' symmetry. There are 30 symmetry adapted cartesian basis functions of A" symmetry. There are 89 symmetry adapted basis functions of A' symmetry. There are 30 symmetry adapted basis functions of A" symmetry. 119 basis functions, 224 primitive gaussians, 119 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 283.0739357101 Hartrees. NAtoms= 14 NActive= 14 NUniq= 13 SFac= 1.16D+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= 119 RedAO= T EigKep= 1.13D-03 NBF= 89 30 NBsUse= 119 1.00D-06 EigRej= -1.00D+00 NBFU= 89 30 Initial guess from the checkpoint file: "/scratch/webmo-13362/379205/Gau-14614.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000072 Ang= 0.01 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') 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") Keep R1 ints in memory in symmetry-blocked form, NReq=39131291. 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) = -303.979256797 A.U. after 8 cycles NFock= 8 Conv=0.46D-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 7 -0.000000067 0.000000000 -0.000189816 2 6 -0.000027339 0.000000000 0.000129482 3 6 -0.000014014 0.000000000 -0.000011000 4 6 0.000013768 0.000000000 -0.000010852 5 7 -0.000009279 0.000000000 -0.000012874 6 6 0.000027134 0.000000000 0.000029944 7 6 0.000024647 0.000000000 -0.000052404 8 1 -0.000000589 0.000000000 0.000005223 9 1 -0.000000794 0.000000000 0.000007587 10 1 0.000003174 0.000000000 0.000003634 11 1 -0.000000956 0.000000000 -0.000013716 12 1 0.000006418 0.000000000 0.000034893 13 1 -0.000011052 -0.000006807 0.000039950 14 1 -0.000011052 0.000006807 0.000039950 ------------------------------------------------------------------- Cartesian Forces: Max 0.000189816 RMS 0.000039186 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000075025 RMS 0.000016742 Search for a local minimum. Step number 5 out of a maximum of 72 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= -9.68D-07 DEPred=-9.54D-07 R= 1.01D+00 Trust test= 1.01D+00 RLast= 2.95D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 0 Eigenvalues --- 0.00230 0.01159 0.01469 0.01622 0.01655 Eigenvalues --- 0.01714 0.01765 0.01765 0.01765 0.06777 Eigenvalues --- 0.06853 0.15228 0.15974 0.16000 0.16000 Eigenvalues --- 0.16004 0.16145 0.16690 0.18244 0.22020 Eigenvalues --- 0.23788 0.24968 0.28286 0.34672 0.34811 Eigenvalues --- 0.34813 0.34905 0.37230 0.37230 0.38152 Eigenvalues --- 0.38331 0.40093 0.41608 0.41803 0.44166 Eigenvalues --- 0.52245 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-3.65037939D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.07063 -0.07319 0.00256 Iteration 1 RMS(Cart)= 0.00007936 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.49D-11 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83200 0.00008 0.00012 0.00021 0.00033 2.83233 R2 1.94376 -0.00002 0.00002 -0.00007 -0.00005 1.94371 R3 1.94607 -0.00002 0.00002 -0.00007 -0.00005 1.94601 R4 1.94607 -0.00002 0.00002 -0.00007 -0.00005 1.94601 R5 2.62158 -0.00002 0.00002 -0.00007 -0.00005 2.62153 R6 2.61799 -0.00004 0.00001 -0.00013 -0.00012 2.61787 R7 2.64526 0.00000 0.00001 0.00000 0.00001 2.64527 R8 2.05288 0.00000 -0.00001 0.00001 0.00000 2.05288 R9 2.52526 0.00000 0.00001 0.00000 0.00001 2.52527 R10 2.05398 0.00000 -0.00001 0.00002 0.00001 2.05398 R11 2.52144 -0.00001 -0.00001 -0.00003 -0.00003 2.52140 R12 2.64880 0.00002 0.00003 0.00006 0.00009 2.64889 R13 2.05405 0.00001 -0.00001 0.00003 0.00002 2.05407 R14 2.05353 0.00000 -0.00001 0.00000 -0.00001 2.05351 A1 1.94021 -0.00002 0.00003 -0.00013 -0.00010 1.94011 A2 1.95061 -0.00003 0.00000 -0.00021 -0.00021 1.95040 A3 1.95061 -0.00003 0.00000 -0.00021 -0.00021 1.95040 A4 1.87253 0.00003 -0.00001 0.00019 0.00017 1.87271 A5 1.87253 0.00003 -0.00001 0.00019 0.00017 1.87271 A6 1.87317 0.00004 -0.00001 0.00022 0.00021 1.87337 A7 2.07343 -0.00002 -0.00004 -0.00009 -0.00013 2.07330 A8 2.07662 0.00000 -0.00002 0.00001 -0.00001 2.07661 A9 2.13313 0.00002 0.00007 0.00008 0.00015 2.13328 A10 2.02650 0.00000 -0.00004 0.00000 -0.00004 2.02645 A11 2.14785 -0.00001 0.00004 -0.00006 -0.00002 2.14783 A12 2.10884 0.00001 0.00000 0.00006 0.00007 2.10890 A13 2.15655 -0.00001 -0.00001 -0.00004 -0.00005 2.15650 A14 2.09265 0.00001 0.00000 0.00007 0.00007 2.09272 A15 2.03398 0.00000 0.00000 -0.00003 -0.00002 2.03396 A16 2.06718 0.00000 0.00003 0.00001 0.00004 2.06723 A17 2.15456 0.00000 0.00000 0.00000 0.00000 2.15456 A18 2.03594 0.00000 0.00001 0.00000 0.00001 2.03596 A19 2.09269 0.00000 -0.00001 -0.00001 -0.00002 2.09267 A20 2.02845 -0.00001 -0.00005 -0.00005 -0.00010 2.02835 A21 2.14731 0.00001 0.00005 0.00002 0.00007 2.14738 A22 2.10743 0.00001 0.00000 0.00003 0.00003 2.10746 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 -1.04986 0.00000 0.00001 0.00001 0.00001 -1.04984 D4 2.09174 0.00000 0.00001 0.00001 0.00001 2.09175 D5 1.04986 0.00000 -0.00001 -0.00001 -0.00001 1.04984 D6 -2.09174 0.00000 -0.00001 -0.00001 -0.00001 -2.09175 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D24 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D25 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000075 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.000259 0.001800 YES RMS Displacement 0.000079 0.001200 YES Predicted change in Energy=-3.999072D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4986 -DE/DX = 0.0001 ! ! R2 R(1,12) 1.0286 -DE/DX = 0.0 ! ! R3 R(1,13) 1.0298 -DE/DX = 0.0 ! ! R4 R(1,14) 1.0298 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3873 -DE/DX = 0.0 ! ! R6 R(2,7) 1.3854 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3998 -DE/DX = 0.0 ! ! R8 R(3,11) 1.0863 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3363 -DE/DX = 0.0 ! ! R10 R(4,10) 1.0869 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3343 -DE/DX = 0.0 ! ! R12 R(6,7) 1.4017 -DE/DX = 0.0 ! ! R13 R(6,9) 1.087 -DE/DX = 0.0 ! ! R14 R(7,8) 1.0867 -DE/DX = 0.0 ! ! A1 A(2,1,12) 111.1658 -DE/DX = 0.0 ! ! A2 A(2,1,13) 111.7618 -DE/DX = 0.0 ! ! A3 A(2,1,14) 111.7618 -DE/DX = 0.0 ! ! A4 A(12,1,13) 107.2882 -DE/DX = 0.0 ! ! A5 A(12,1,14) 107.2882 -DE/DX = 0.0 ! ! A6 A(13,1,14) 107.3247 -DE/DX = 0.0 ! ! A7 A(1,2,3) 118.799 -DE/DX = 0.0 ! ! A8 A(1,2,7) 118.9817 -DE/DX = 0.0 ! ! A9 A(3,2,7) 122.2193 -DE/DX = 0.0 ! ! A10 A(2,3,4) 116.1099 -DE/DX = 0.0 ! ! A11 A(2,3,11) 123.0627 -DE/DX = 0.0 ! ! A12 A(4,3,11) 120.8274 -DE/DX = 0.0 ! ! A13 A(3,4,5) 123.5613 -DE/DX = 0.0 ! ! A14 A(3,4,10) 119.9002 -DE/DX = 0.0 ! ! A15 A(5,4,10) 116.5385 -DE/DX = 0.0 ! ! A16 A(4,5,6) 118.4409 -DE/DX = 0.0 ! ! A17 A(5,6,7) 123.447 -DE/DX = 0.0 ! ! A18 A(5,6,9) 116.6509 -DE/DX = 0.0 ! ! A19 A(7,6,9) 119.9021 -DE/DX = 0.0 ! ! A20 A(2,7,6) 116.2217 -DE/DX = 0.0 ! ! A21 A(2,7,8) 123.0316 -DE/DX = 0.0 ! ! A22 A(6,7,8) 120.7468 -DE/DX = 0.0 ! ! D1 D(12,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(12,1,2,7) 0.0 -DE/DX = 0.0 ! ! D3 D(13,1,2,3) -60.1524 -DE/DX = 0.0 ! ! D4 D(13,1,2,7) 119.8476 -DE/DX = 0.0 ! ! D5 D(14,1,2,3) 60.1524 -DE/DX = 0.0 ! ! D6 D(14,1,2,7) -119.8476 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 180.0 -DE/DX = 0.0 ! ! D8 D(1,2,3,11) 0.0 -DE/DX = 0.0 ! ! D9 D(7,2,3,4) 0.0 -DE/DX = 0.0 ! ! D10 D(7,2,3,11) 180.0 -DE/DX = 0.0 ! ! D11 D(1,2,7,6) 180.0 -DE/DX = 0.0 ! ! D12 D(1,2,7,8) 0.0 -DE/DX = 0.0 ! ! D13 D(3,2,7,6) 0.0 -DE/DX = 0.0 ! ! D14 D(3,2,7,8) 180.0 -DE/DX = 0.0 ! ! D15 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D16 D(2,3,4,10) 180.0 -DE/DX = 0.0 ! ! D17 D(11,3,4,5) 180.0 -DE/DX = 0.0 ! ! D18 D(11,3,4,10) 0.0 -DE/DX = 0.0 ! ! D19 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D20 D(10,4,5,6) 180.0 -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(5,6,7,2) 0.0 -DE/DX = 0.0 ! ! D24 D(5,6,7,8) 180.0 -DE/DX = 0.0 ! ! D25 D(9,6,7,2) 180.0 -DE/DX = 0.0 ! ! D26 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 7 0 0.001727 0.000000 0.047625 2 6 0 -0.000323 0.000000 1.546251 3 6 0 1.214454 0.000000 2.216219 4 6 0 1.146866 0.000000 3.614398 5 7 0 -0.001045 0.000000 4.298522 6 6 0 -1.147557 0.000000 3.616004 7 6 0 -1.213137 0.000000 2.215852 8 1 0 -2.172039 0.000000 1.704596 9 1 0 -2.063433 0.000000 4.201367 10 1 0 2.061849 0.000000 4.201080 11 1 0 2.173097 0.000000 1.705214 12 1 0 -0.956967 0.000000 -0.325078 13 1 0 0.478255 0.829555 -0.333525 14 1 0 0.478255 -0.829555 -0.333525 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.498628 0.000000 3 C 2.484655 1.387278 0.000000 4 C 3.746093 2.365011 1.399812 0.000000 5 N 4.250897 2.752270 2.411103 1.336309 0.000000 6 C 3.748890 2.366436 2.745631 2.294423 1.334286 7 C 2.485377 1.385382 2.427591 2.743273 2.409706 8 H 2.733278 2.177481 3.424922 3.829161 3.382553 9 H 4.638799 3.362449 3.832147 3.263518 2.064675 10 H 4.636302 3.361647 2.158182 1.086917 2.065194 11 H 2.731749 2.179226 1.086335 2.167519 3.384101 12 H 1.028592 2.101676 3.342643 4.466048 4.721383 13 H 1.029813 2.109682 2.780530 4.089169 4.730089 14 H 1.029813 2.109682 2.780530 4.089169 4.730089 6 7 8 9 10 6 C 0.000000 7 C 1.401687 0.000000 8 H 2.168650 1.086681 0.000000 9 H 1.086959 2.159924 2.499132 0.000000 10 H 3.262300 3.829708 4.915103 4.125282 0.000000 11 H 3.831170 3.424519 4.345136 4.917211 2.498344 12 H 3.945687 2.553810 2.365581 4.659717 5.440529 13 H 4.350885 3.169904 3.444728 5.264369 4.874277 14 H 4.350885 3.169904 3.444728 5.264369 4.874277 11 12 13 14 11 H 0.000000 12 H 3.730870 0.000000 13 H 2.777968 1.657738 0.000000 14 H 2.777968 1.657738 1.659110 0.000000 Stoichiometry C5H7N2(1+) Framework group CS[SG(C5H5N2),X(H2)] Deg. of freedom 24 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.002845 2.315031 0.000000 2 6 0 0.000000 0.816406 0.000000 3 6 0 1.214421 0.145793 0.000000 4 6 0 1.146092 -1.252350 0.000000 5 7 0 -0.002182 -1.935864 0.000000 6 6 0 -1.148331 -1.252738 0.000000 7 6 0 -1.213169 0.147449 0.000000 8 1 0 -2.171799 0.659213 0.000000 9 1 0 -2.064518 -1.837615 0.000000 10 1 0 2.060764 -1.839516 0.000000 11 1 0 2.173336 0.656290 0.000000 12 1 0 -0.955651 2.688242 0.000000 13 1 0 0.479575 2.695928 0.829555 14 1 0 0.479575 2.695928 -0.829555 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7556331 2.4729895 1.7463515 ********************************************************************** 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') 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -14.68236 -14.49282 -10.44814 -10.39117 -10.39101 Alpha occ. eigenvalues -- -10.38473 -10.38307 -1.22299 -1.10748 -0.98844 Alpha occ. eigenvalues -- -0.93893 -0.82997 -0.82544 -0.79757 -0.77418 Alpha occ. eigenvalues -- -0.73232 -0.65875 -0.65324 -0.61122 -0.60703 Alpha occ. eigenvalues -- -0.56753 -0.54023 -0.46788 -0.43334 -0.41159 Alpha virt. eigenvalues -- -0.20385 -0.18368 -0.17197 -0.11708 -0.10134 Alpha virt. eigenvalues -- -0.08653 -0.01991 -0.01436 0.00308 0.02547 Alpha virt. eigenvalues -- 0.03408 0.07959 0.13781 0.14531 0.15340 Alpha virt. eigenvalues -- 0.28839 0.30751 0.33366 0.34208 0.36664 Alpha virt. eigenvalues -- 0.39332 0.40858 0.42096 0.42645 0.43142 Alpha virt. eigenvalues -- 0.47397 0.48665 0.50981 0.51012 0.54617 Alpha virt. eigenvalues -- 0.55498 0.57519 0.60113 0.61580 0.64672 Alpha virt. eigenvalues -- 0.66102 0.67259 0.70118 0.71385 0.73530 Alpha virt. eigenvalues -- 0.75677 0.78296 0.82438 0.88487 0.92387 Alpha virt. eigenvalues -- 0.96215 0.98558 1.03858 1.06355 1.11867 Alpha virt. eigenvalues -- 1.15784 1.25302 1.27726 1.29725 1.33997 Alpha virt. eigenvalues -- 1.35349 1.35427 1.49829 1.58901 1.61985 Alpha virt. eigenvalues -- 1.63532 1.65093 1.66280 1.74470 1.78222 Alpha virt. eigenvalues -- 1.86937 1.94615 1.96212 1.97270 1.99828 Alpha virt. eigenvalues -- 2.02353 2.07318 2.13331 2.14342 2.18263 Alpha virt. eigenvalues -- 2.18609 2.22832 2.38577 2.40789 2.46215 Alpha virt. eigenvalues -- 2.49125 2.52335 2.53912 2.67830 2.69248 Alpha virt. eigenvalues -- 2.88661 3.20370 3.55648 3.86442 3.92350 Alpha virt. eigenvalues -- 3.97166 4.06865 4.14217 4.42497 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.869657 0.152244 -0.065242 0.002855 0.000117 0.003629 2 C 0.152244 4.781140 0.531604 -0.012434 -0.043394 -0.015589 3 C -0.065242 0.531604 5.043122 0.456797 -0.030594 -0.046541 4 C 0.002855 -0.012434 0.456797 4.750144 0.466534 -0.054341 5 N 0.000117 -0.043394 -0.030594 0.466534 6.610761 0.470056 6 C 0.003629 -0.015589 -0.046541 -0.054341 0.470056 4.751507 7 C -0.049663 0.543509 -0.034567 -0.045732 -0.031472 0.454514 8 H -0.006906 -0.046311 0.004314 0.000163 0.003794 -0.015899 9 H -0.000109 0.003377 0.000291 0.005263 -0.046892 0.385447 10 H -0.000103 0.003179 -0.062080 0.385926 -0.046724 0.005337 11 H -0.004825 -0.052010 0.353173 -0.015209 0.003852 0.000214 12 H 0.294035 -0.018233 0.003206 -0.000003 0.000035 0.000119 13 H 0.297570 -0.016485 -0.000518 0.000080 0.000026 -0.000027 14 H 0.297570 -0.016485 -0.000518 0.000080 0.000026 -0.000027 7 8 9 10 11 12 1 N -0.049663 -0.006906 -0.000109 -0.000103 -0.004825 0.294035 2 C 0.543509 -0.046311 0.003377 0.003179 -0.052010 -0.018233 3 C -0.034567 0.004314 0.000291 -0.062080 0.353173 0.003206 4 C -0.045732 0.000163 0.005263 0.385926 -0.015209 -0.000003 5 N -0.031472 0.003794 -0.046892 -0.046724 0.003852 0.000035 6 C 0.454514 -0.015899 0.385447 0.005337 0.000214 0.000119 7 C 5.025517 0.346802 -0.062103 0.000293 0.003888 0.002494 8 H 0.346802 0.518422 -0.001565 0.000019 -0.000074 0.006689 9 H -0.062103 -0.001565 0.506530 -0.000106 0.000019 -0.000002 10 H 0.000293 0.000019 -0.000106 0.506113 -0.001685 0.000003 11 H 0.003888 -0.000074 0.000019 -0.001685 0.518350 -0.000007 12 H 0.002494 0.006689 -0.000002 0.000003 -0.000007 0.296418 13 H 0.000623 0.000040 0.000003 0.000001 0.001515 -0.011680 14 H 0.000623 0.000040 0.000003 0.000001 0.001515 -0.011680 13 14 1 N 0.297570 0.297570 2 C -0.016485 -0.016485 3 C -0.000518 -0.000518 4 C 0.000080 0.000080 5 N 0.000026 0.000026 6 C -0.000027 -0.000027 7 C 0.000623 0.000623 8 H 0.000040 0.000040 9 H 0.000003 0.000003 10 H 0.000001 0.000001 11 H 0.001515 0.001515 12 H -0.011680 -0.011680 13 H 0.300982 -0.015494 14 H -0.015494 0.300982 Mulliken charges: 1 1 N -0.790829 2 C 0.205887 3 C -0.152447 4 C 0.059877 5 N -0.356124 6 C 0.061600 7 C -0.154725 8 H 0.190475 9 H 0.209841 10 H 0.209825 11 H 0.191284 12 H 0.438605 13 H 0.443365 14 H 0.443365 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.534507 2 C 0.205887 3 C 0.038837 4 C 0.269702 5 N -0.356124 6 C 0.271442 7 C 0.035750 Electronic spatial extent (au): = 668.4978 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0300 Y= 9.6182 Z= 0.0000 Tot= 9.6182 Quadrupole moment (field-independent basis, Debye-Ang): XX= -27.4881 YY= -14.0788 ZZ= -39.1572 XY= 0.1021 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.5801 YY= 12.8292 ZZ= -12.2491 XY= 0.1021 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.2361 YYY= 90.4294 ZZZ= 0.0000 XYY= 0.2610 XXY= 1.6485 XXZ= 0.0000 XZZ= 1.3632 YZZ= 9.9587 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -227.6254 YYYY= -360.5614 ZZZZ= -40.6663 XXXY= -3.4788 XXXZ= 0.0000 YYYX= 0.3363 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -93.6037 XXZZ= -56.3487 YYZZ= -78.3603 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 3.6800 N-N= 2.830739357101D+02 E-N=-1.261281615096D+03 KE= 3.010099112866D+02 Symmetry A' KE= 2.910331536232D+02 Symmetry A" KE= 9.976757663335D+00 B after Tr= -0.001068 0.000000 0.021621 Rot= 1.000000 0.000000 -0.000096 0.000000 Ang= -0.01 deg. Final structure in terms of initial Z-matrix: N C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 N,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,B8,7,A7,2,D6,0 H,4,B9,3,A8,2,D7,0 H,3,B10,4,A9,5,D8,0 H,1,B11,2,A10,3,D9,0 H,1,B12,2,A11,3,D10,0 H,1,B13,2,A12,3,D11,0 Variables: B1=1.49862757 B2=1.38727805 B3=1.39981174 B4=1.3363095 B5=1.33428621 B6=1.38538155 B7=1.08668092 B8=1.08695874 B9=1.0869175 B10=1.08633493 B11=1.02859199 B12=1.02981342 B13=1.02981342 A1=118.79904101 A2=116.10987528 A3=123.56131564 A4=118.44090719 A5=122.21928433 A6=123.03156856 A7=119.90214733 A8=119.90020758 A9=120.82741083 A10=111.16577206 A11=111.76177195 A12=111.76177195 D1=180. D2=0. D3=0. D4=0. D5=180. D6=180. D7=180. D8=180. D9=180. D10=-60.15238894 D11=60.15238894 1\1\GINC-COMPUTE-0-6\FOpt\RB3LYP\6-31G(d)\C5H7N2(1+)\BESSELMAN\23-May- 2019\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C5H7N2(+1) amino protonated 4-aminopyridine\\1,1\N,0.0021819554,-0.0000000081,0.047625 0195\C,0.0001321268,0.0000000084,1.5462511918\C,1.2149090866,0.0000000 028,2.2162193451\C,1.1473208287,0.0000000188,3.6143984276\N,-0.0005897 1,0.0000000387,4.2985215695\C,-1.1471014697,0.0000000435,3.6160038267\ C,-1.2126816497,0.0000000288,2.2158516537\H,-2.1715834451,0.0000000335 ,1.704595582\H,-2.0629779964,0.0000000598,4.2013665236\H,2.0623040645, 0.0000000155,4.201080045\H,2.1735524082,-0.0000000132,1.705213899\H,-0 .9565119915,-0.0000000019,-0.32507782\H,0.4787101374,0.829554797,-0.33 3525086\H,0.4787101196,-0.8295548317,-0.3335250678\\Version=EM64L-G09R evD.01\State=1-A'\HF=-303.9792568\RMSD=4.613e-09\RMSF=3.919e-05\Dipole =0.0098124,0.,-3.784083\Quadrupole=-0.4313438,-9.1069422,9.5382861,0., -0.0706171,0.0000002\PG=CS [SG(C5H5N2),X(H2)]\\@ KEEP CLOSE TO NATURES HEART, YOURSELF; AND BREAK CLEAR AWAY, ONCE IN A WHILE, AND CLIMB A MOUNTAIN OR SPEND A WEEK IN THE WOODS. WASH YOUR SPIRIT CLEAN... -- JOHN MUIR Job cpu time: 0 days 0 hours 22 minutes 13.1 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu May 23 08:39:32 2019. 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=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=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=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/379205/Gau-14614.chk" ------------------------------------------- C5H7N2(+1) amino protonated 4-aminopyridine ------------------------------------------- Charge = 1 Multiplicity = 1 Redundant internal coordinates found in file. N,0,0.0017266351,-0.0000000074,0.0476250846 C,0,-0.0003231935,0.0000000091,1.5462512569 C,0,1.2144537662,0.0000000034,2.2162194102 C,0,1.1468655084,0.0000000195,3.6143984927 N,0,-0.0010450304,0.0000000393,4.2985216346 C,0,-1.1475567901,0.0000000441,3.6160038917 C,0,-1.2131369701,0.0000000295,2.2158517188 H,0,-2.1720387654,0.0000000341,1.7045956471 H,0,-2.0634333168,0.0000000604,4.2013665886 H,0,2.0618487441,0.0000000161,4.20108011 H,0,2.1730970878,-0.0000000125,1.7052139641 H,0,-0.9569673119,-0.0000000012,-0.325077755 H,0,0.4782548171,0.8295547976,-0.333525021 H,0,0.4782547992,-0.8295548311,-0.3335250027 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4986 calculate D2E/DX2 analytically ! ! R2 R(1,12) 1.0286 calculate D2E/DX2 analytically ! ! R3 R(1,13) 1.0298 calculate D2E/DX2 analytically ! ! R4 R(1,14) 1.0298 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3873 calculate D2E/DX2 analytically ! ! R6 R(2,7) 1.3854 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3998 calculate D2E/DX2 analytically ! ! R8 R(3,11) 1.0863 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.3363 calculate D2E/DX2 analytically ! ! R10 R(4,10) 1.0869 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.3343 calculate D2E/DX2 analytically ! ! R12 R(6,7) 1.4017 calculate D2E/DX2 analytically ! ! R13 R(6,9) 1.087 calculate D2E/DX2 analytically ! ! R14 R(7,8) 1.0867 calculate D2E/DX2 analytically ! ! A1 A(2,1,12) 111.1658 calculate D2E/DX2 analytically ! ! A2 A(2,1,13) 111.7618 calculate D2E/DX2 analytically ! ! A3 A(2,1,14) 111.7618 calculate D2E/DX2 analytically ! ! A4 A(12,1,13) 107.2882 calculate D2E/DX2 analytically ! ! A5 A(12,1,14) 107.2882 calculate D2E/DX2 analytically ! ! A6 A(13,1,14) 107.3247 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 118.799 calculate D2E/DX2 analytically ! ! A8 A(1,2,7) 118.9817 calculate D2E/DX2 analytically ! ! A9 A(3,2,7) 122.2193 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 116.1099 calculate D2E/DX2 analytically ! ! A11 A(2,3,11) 123.0627 calculate D2E/DX2 analytically ! ! A12 A(4,3,11) 120.8274 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 123.5613 calculate D2E/DX2 analytically ! ! A14 A(3,4,10) 119.9002 calculate D2E/DX2 analytically ! ! A15 A(5,4,10) 116.5385 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 118.4409 calculate D2E/DX2 analytically ! ! A17 A(5,6,7) 123.447 calculate D2E/DX2 analytically ! ! A18 A(5,6,9) 116.6509 calculate D2E/DX2 analytically ! ! A19 A(7,6,9) 119.9021 calculate D2E/DX2 analytically ! ! A20 A(2,7,6) 116.2217 calculate D2E/DX2 analytically ! ! A21 A(2,7,8) 123.0316 calculate D2E/DX2 analytically ! ! A22 A(6,7,8) 120.7468 calculate D2E/DX2 analytically ! ! D1 D(12,1,2,3) 180.0 calculate D2E/DX2 analytically ! ! D2 D(12,1,2,7) 0.0 calculate D2E/DX2 analytically ! ! D3 D(13,1,2,3) -60.1524 calculate D2E/DX2 analytically ! ! D4 D(13,1,2,7) 119.8476 calculate D2E/DX2 analytically ! ! D5 D(14,1,2,3) 60.1524 calculate D2E/DX2 analytically ! ! D6 D(14,1,2,7) -119.8476 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,4) 180.0 calculate D2E/DX2 analytically ! ! D8 D(1,2,3,11) 0.0 calculate D2E/DX2 analytically ! ! D9 D(7,2,3,4) 0.0 calculate D2E/DX2 analytically ! ! D10 D(7,2,3,11) 180.0 calculate D2E/DX2 analytically ! ! D11 D(1,2,7,6) 180.0 calculate D2E/DX2 analytically ! ! D12 D(1,2,7,8) 0.0 calculate D2E/DX2 analytically ! ! D13 D(3,2,7,6) 0.0 calculate D2E/DX2 analytically ! ! D14 D(3,2,7,8) 180.0 calculate D2E/DX2 analytically ! ! D15 D(2,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D16 D(2,3,4,10) 180.0 calculate D2E/DX2 analytically ! ! D17 D(11,3,4,5) 180.0 calculate D2E/DX2 analytically ! ! D18 D(11,3,4,10) 0.0 calculate D2E/DX2 analytically ! ! D19 D(3,4,5,6) 0.0 calculate D2E/DX2 analytically ! ! D20 D(10,4,5,6) 180.0 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(5,6,7,2) 0.0 calculate D2E/DX2 analytically ! ! D24 D(5,6,7,8) 180.0 calculate D2E/DX2 analytically ! ! D25 D(9,6,7,2) 180.0 calculate D2E/DX2 analytically ! ! D26 D(9,6,7,8) 0.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 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 7 0 0.001727 0.000000 0.047625 2 6 0 -0.000323 0.000000 1.546251 3 6 0 1.214454 0.000000 2.216219 4 6 0 1.146866 0.000000 3.614398 5 7 0 -0.001045 0.000000 4.298522 6 6 0 -1.147557 0.000000 3.616004 7 6 0 -1.213137 0.000000 2.215852 8 1 0 -2.172039 0.000000 1.704596 9 1 0 -2.063433 0.000000 4.201367 10 1 0 2.061849 0.000000 4.201080 11 1 0 2.173097 0.000000 1.705214 12 1 0 -0.956967 0.000000 -0.325078 13 1 0 0.478255 0.829555 -0.333525 14 1 0 0.478255 -0.829555 -0.333525 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.498628 0.000000 3 C 2.484655 1.387278 0.000000 4 C 3.746093 2.365011 1.399812 0.000000 5 N 4.250897 2.752270 2.411103 1.336309 0.000000 6 C 3.748890 2.366436 2.745631 2.294423 1.334286 7 C 2.485377 1.385382 2.427591 2.743273 2.409706 8 H 2.733278 2.177481 3.424922 3.829161 3.382553 9 H 4.638799 3.362449 3.832147 3.263518 2.064675 10 H 4.636302 3.361647 2.158182 1.086917 2.065194 11 H 2.731749 2.179226 1.086335 2.167519 3.384101 12 H 1.028592 2.101676 3.342643 4.466048 4.721383 13 H 1.029813 2.109682 2.780530 4.089169 4.730089 14 H 1.029813 2.109682 2.780530 4.089169 4.730089 6 7 8 9 10 6 C 0.000000 7 C 1.401687 0.000000 8 H 2.168650 1.086681 0.000000 9 H 1.086959 2.159924 2.499132 0.000000 10 H 3.262300 3.829708 4.915103 4.125282 0.000000 11 H 3.831170 3.424519 4.345136 4.917211 2.498344 12 H 3.945687 2.553810 2.365581 4.659717 5.440529 13 H 4.350885 3.169904 3.444728 5.264369 4.874277 14 H 4.350885 3.169904 3.444728 5.264369 4.874277 11 12 13 14 11 H 0.000000 12 H 3.730870 0.000000 13 H 2.777968 1.657738 0.000000 14 H 2.777968 1.657738 1.659110 0.000000 Stoichiometry C5H7N2(1+) Framework group CS[SG(C5H5N2),X(H2)] Deg. of freedom 24 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.002845 2.315031 0.000000 2 6 0 0.000000 0.816406 0.000000 3 6 0 1.214421 0.145793 0.000000 4 6 0 1.146092 -1.252350 0.000000 5 7 0 -0.002182 -1.935864 0.000000 6 6 0 -1.148331 -1.252738 0.000000 7 6 0 -1.213169 0.147449 0.000000 8 1 0 -2.171799 0.659213 0.000000 9 1 0 -2.064518 -1.837615 0.000000 10 1 0 2.060764 -1.839516 0.000000 11 1 0 2.173336 0.656290 0.000000 12 1 0 -0.955651 2.688242 0.000000 13 1 0 0.479575 2.695928 0.829555 14 1 0 0.479575 2.695928 -0.829555 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7556331 2.4729895 1.7463515 Standard basis: 6-31G(d) (6D, 7F) There are 89 symmetry adapted cartesian basis functions of A' symmetry. There are 30 symmetry adapted cartesian basis functions of A" symmetry. There are 89 symmetry adapted basis functions of A' symmetry. There are 30 symmetry adapted basis functions of A" symmetry. 119 basis functions, 224 primitive gaussians, 119 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 283.0739357101 Hartrees. NAtoms= 14 NActive= 14 NUniq= 13 SFac= 1.16D+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= 119 RedAO= T EigKep= 1.13D-03 NBF= 89 30 NBsUse= 119 1.00D-06 EigRej= -1.00D+00 NBFU= 89 30 Initial guess from the checkpoint file: "/scratch/webmo-13362/379205/Gau-14614.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') 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') Keep R1 ints in memory in symmetry-blocked form, NReq=39131291. 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) = -303.979256797 A.U. after 1 cycles NFock= 1 Conv=0.22D-08 -V/T= 2.0099 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 119 NBasis= 119 NAE= 25 NBE= 25 NFC= 0 NFV= 0 NROrb= 119 NOA= 25 NOB= 25 NVA= 94 NVB= 94 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=39072293. There are 42 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 42. 42 vectors produced by pass 0 Test12= 5.60D-15 2.38D-09 XBig12= 8.62D+01 6.34D+00. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 5.60D-15 2.38D-09 XBig12= 1.84D+01 1.05D+00. 42 vectors produced by pass 2 Test12= 5.60D-15 2.38D-09 XBig12= 1.41D-01 9.21D-02. 42 vectors produced by pass 3 Test12= 5.60D-15 2.38D-09 XBig12= 4.21D-04 3.79D-03. 42 vectors produced by pass 4 Test12= 5.60D-15 2.38D-09 XBig12= 4.17D-07 9.02D-05. 28 vectors produced by pass 5 Test12= 5.60D-15 2.38D-09 XBig12= 3.53D-10 4.96D-06. 3 vectors produced by pass 6 Test12= 5.60D-15 2.38D-09 XBig12= 2.14D-13 6.51D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 241 with 42 vectors. Isotropic polarizability for W= 0.000000 56.75 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') 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -14.68236 -14.49282 -10.44814 -10.39117 -10.39101 Alpha occ. eigenvalues -- -10.38473 -10.38307 -1.22299 -1.10748 -0.98844 Alpha occ. eigenvalues -- -0.93893 -0.82997 -0.82544 -0.79757 -0.77418 Alpha occ. eigenvalues -- -0.73232 -0.65875 -0.65324 -0.61122 -0.60703 Alpha occ. eigenvalues -- -0.56753 -0.54023 -0.46788 -0.43334 -0.41159 Alpha virt. eigenvalues -- -0.20385 -0.18368 -0.17197 -0.11708 -0.10134 Alpha virt. eigenvalues -- -0.08653 -0.01991 -0.01436 0.00308 0.02547 Alpha virt. eigenvalues -- 0.03408 0.07959 0.13781 0.14531 0.15340 Alpha virt. eigenvalues -- 0.28839 0.30751 0.33366 0.34208 0.36664 Alpha virt. eigenvalues -- 0.39332 0.40858 0.42096 0.42645 0.43142 Alpha virt. eigenvalues -- 0.47397 0.48665 0.50981 0.51012 0.54617 Alpha virt. eigenvalues -- 0.55498 0.57519 0.60113 0.61580 0.64672 Alpha virt. eigenvalues -- 0.66102 0.67259 0.70118 0.71385 0.73530 Alpha virt. eigenvalues -- 0.75677 0.78296 0.82438 0.88487 0.92387 Alpha virt. eigenvalues -- 0.96215 0.98558 1.03858 1.06355 1.11867 Alpha virt. eigenvalues -- 1.15784 1.25302 1.27726 1.29725 1.33997 Alpha virt. eigenvalues -- 1.35349 1.35427 1.49829 1.58901 1.61985 Alpha virt. eigenvalues -- 1.63532 1.65093 1.66280 1.74470 1.78222 Alpha virt. eigenvalues -- 1.86937 1.94615 1.96212 1.97270 1.99828 Alpha virt. eigenvalues -- 2.02353 2.07318 2.13331 2.14342 2.18263 Alpha virt. eigenvalues -- 2.18609 2.22832 2.38577 2.40789 2.46215 Alpha virt. eigenvalues -- 2.49125 2.52335 2.53912 2.67830 2.69248 Alpha virt. eigenvalues -- 2.88661 3.20370 3.55648 3.86442 3.92350 Alpha virt. eigenvalues -- 3.97166 4.06865 4.14217 4.42497 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.869657 0.152244 -0.065242 0.002855 0.000117 0.003629 2 C 0.152244 4.781140 0.531604 -0.012434 -0.043394 -0.015589 3 C -0.065242 0.531604 5.043121 0.456797 -0.030594 -0.046541 4 C 0.002855 -0.012434 0.456797 4.750144 0.466534 -0.054341 5 N 0.000117 -0.043394 -0.030594 0.466534 6.610761 0.470056 6 C 0.003629 -0.015589 -0.046541 -0.054341 0.470056 4.751507 7 C -0.049663 0.543509 -0.034567 -0.045732 -0.031472 0.454514 8 H -0.006906 -0.046311 0.004314 0.000163 0.003794 -0.015899 9 H -0.000109 0.003377 0.000291 0.005263 -0.046892 0.385447 10 H -0.000103 0.003179 -0.062080 0.385926 -0.046724 0.005337 11 H -0.004825 -0.052010 0.353173 -0.015209 0.003852 0.000214 12 H 0.294035 -0.018233 0.003206 -0.000003 0.000035 0.000119 13 H 0.297570 -0.016485 -0.000518 0.000080 0.000026 -0.000027 14 H 0.297570 -0.016485 -0.000518 0.000080 0.000026 -0.000027 7 8 9 10 11 12 1 N -0.049663 -0.006906 -0.000109 -0.000103 -0.004825 0.294035 2 C 0.543509 -0.046311 0.003377 0.003179 -0.052010 -0.018233 3 C -0.034567 0.004314 0.000291 -0.062080 0.353173 0.003206 4 C -0.045732 0.000163 0.005263 0.385926 -0.015209 -0.000003 5 N -0.031472 0.003794 -0.046892 -0.046724 0.003852 0.000035 6 C 0.454514 -0.015899 0.385447 0.005337 0.000214 0.000119 7 C 5.025517 0.346802 -0.062103 0.000293 0.003888 0.002494 8 H 0.346802 0.518422 -0.001565 0.000019 -0.000074 0.006689 9 H -0.062103 -0.001565 0.506530 -0.000106 0.000019 -0.000002 10 H 0.000293 0.000019 -0.000106 0.506113 -0.001685 0.000003 11 H 0.003888 -0.000074 0.000019 -0.001685 0.518350 -0.000007 12 H 0.002494 0.006689 -0.000002 0.000003 -0.000007 0.296418 13 H 0.000623 0.000040 0.000003 0.000001 0.001515 -0.011680 14 H 0.000623 0.000040 0.000003 0.000001 0.001515 -0.011680 13 14 1 N 0.297570 0.297570 2 C -0.016485 -0.016485 3 C -0.000518 -0.000518 4 C 0.000080 0.000080 5 N 0.000026 0.000026 6 C -0.000027 -0.000027 7 C 0.000623 0.000623 8 H 0.000040 0.000040 9 H 0.000003 0.000003 10 H 0.000001 0.000001 11 H 0.001515 0.001515 12 H -0.011680 -0.011680 13 H 0.300982 -0.015494 14 H -0.015494 0.300982 Mulliken charges: 1 1 N -0.790829 2 C 0.205888 3 C -0.152447 4 C 0.059877 5 N -0.356124 6 C 0.061600 7 C -0.154725 8 H 0.190475 9 H 0.209841 10 H 0.209825 11 H 0.191284 12 H 0.438605 13 H 0.443365 14 H 0.443365 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.534507 2 C 0.205888 3 C 0.038837 4 C 0.269703 5 N -0.356124 6 C 0.271441 7 C 0.035749 APT charges: 1 1 N -0.249839 2 C 0.371388 3 C -0.166398 4 C 0.231353 5 N -0.318250 6 C 0.242221 7 C -0.162303 8 H 0.073249 9 H 0.060921 10 H 0.061605 11 H 0.079921 12 H 0.265074 13 H 0.255529 14 H 0.255529 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 N 0.526292 2 C 0.371388 3 C -0.086476 4 C 0.292958 5 N -0.318250 6 C 0.303142 7 C -0.089054 Electronic spatial extent (au): = 668.4978 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0300 Y= 9.6182 Z= 0.0000 Tot= 9.6182 Quadrupole moment (field-independent basis, Debye-Ang): XX= -27.4881 YY= -14.0788 ZZ= -39.1572 XY= 0.1021 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.5801 YY= 12.8292 ZZ= -12.2491 XY= 0.1021 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.2361 YYY= 90.4294 ZZZ= 0.0000 XYY= 0.2610 XXY= 1.6485 XXZ= 0.0000 XZZ= 1.3632 YZZ= 9.9587 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -227.6255 YYYY= -360.5614 ZZZZ= -40.6663 XXXY= -3.4788 XXXZ= 0.0000 YYYX= 0.3363 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -93.6037 XXZZ= -56.3487 YYZZ= -78.3603 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 3.6800 N-N= 2.830739357101D+02 E-N=-1.261281614658D+03 KE= 3.010099112197D+02 Symmetry A' KE= 2.910331535737D+02 Symmetry A" KE= 9.976757646015D+00 Exact polarizability: 71.176 0.281 72.893 0.000 0.000 26.193 Approx polarizability: 122.170 0.702 119.368 0.000 0.000 39.131 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -5.4975 -0.0011 -0.0011 -0.0007 4.4520 16.5685 Low frequencies --- 41.9171 214.3774 348.3324 Diagonal vibrational polarizability: 3.1151138 4.6771708 18.5306423 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 -- 41.7327 214.3765 348.3310 Red. masses -- 1.0394 3.9147 2.7839 Frc consts -- 0.0011 0.1060 0.1990 IR Inten -- 0.4783 7.9006 5.8510 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.01 0.00 0.00 0.22 0.23 -0.01 0.00 2 6 0.00 0.00 -0.02 0.00 0.00 -0.20 -0.17 -0.01 0.00 3 6 0.00 0.00 -0.03 0.00 0.00 -0.22 -0.14 0.07 0.00 4 6 0.00 0.00 -0.02 0.00 0.00 0.02 0.02 0.08 0.00 5 7 0.00 0.00 0.01 0.00 0.00 0.24 0.07 0.00 0.00 6 6 0.00 0.00 0.03 0.00 0.00 0.01 0.02 -0.08 0.00 7 6 0.00 0.00 0.01 0.00 0.00 -0.22 -0.15 -0.06 0.00 8 1 0.00 0.00 0.03 0.00 0.00 -0.28 -0.20 -0.16 0.00 9 1 0.00 0.00 0.04 0.00 0.00 0.09 0.08 -0.17 0.00 10 1 0.00 0.00 -0.04 0.00 0.00 0.12 0.08 0.17 0.00 11 1 0.00 0.00 -0.06 0.00 0.00 -0.27 -0.20 0.18 0.00 12 1 0.00 0.00 -0.56 0.00 0.00 0.47 0.37 0.37 0.00 13 1 -0.50 -0.01 0.30 0.09 -0.29 0.30 0.38 -0.20 0.00 14 1 0.50 0.01 0.30 -0.09 0.29 0.30 0.38 -0.20 0.00 4 5 6 A" A" A' Frequencies -- 377.1126 488.4265 508.2418 Red. masses -- 2.5430 3.3407 5.8915 Frc consts -- 0.2131 0.4696 0.8966 IR Inten -- 0.0004 35.6264 14.9537 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.40 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.34 -0.01 0.21 0.00 3 6 0.00 0.00 0.19 0.00 0.00 -0.08 -0.13 -0.06 0.00 4 6 0.00 0.00 -0.19 0.00 0.00 -0.12 -0.11 -0.12 0.00 5 7 0.00 0.00 0.00 0.00 0.00 0.21 0.00 -0.32 0.00 6 6 0.00 0.00 0.18 0.00 0.00 -0.13 0.11 -0.12 0.00 7 6 0.00 0.00 -0.19 0.00 0.00 -0.08 0.11 -0.06 0.00 8 1 0.00 0.00 -0.42 0.00 0.00 -0.35 0.01 -0.26 0.00 9 1 0.00 0.00 0.51 0.00 0.00 -0.38 0.02 0.03 0.00 10 1 0.00 0.00 -0.51 0.00 0.00 -0.38 -0.01 0.04 0.00 11 1 0.00 0.00 0.41 0.00 0.00 -0.37 -0.03 -0.26 0.00 12 1 0.00 0.00 0.01 0.00 0.00 -0.18 0.01 0.40 0.00 13 1 0.00 -0.01 0.00 -0.02 0.30 -0.14 0.01 0.39 0.00 14 1 0.00 0.01 0.00 0.02 -0.30 -0.14 0.01 0.39 0.00 7 8 9 A' A" A' Frequencies -- 674.3396 723.1141 783.8822 Red. masses -- 6.8183 3.7993 5.3745 Frc consts -- 1.8268 1.1705 1.9458 IR Inten -- 0.1368 1.7018 9.3933 Atom AN X Y Z X Y Z X Y Z 1 7 0.06 0.00 0.00 0.00 0.00 -0.03 0.00 0.30 0.00 2 6 0.14 0.00 0.00 0.00 0.00 -0.22 0.00 -0.16 0.00 3 6 0.20 0.26 0.00 0.00 0.00 0.19 0.20 -0.10 0.00 4 6 -0.24 0.28 0.00 0.00 0.00 -0.19 0.19 -0.13 0.00 5 7 -0.12 -0.01 0.00 0.00 0.00 0.23 0.00 0.23 0.00 6 6 -0.24 -0.28 0.00 0.00 0.00 -0.19 -0.20 -0.13 0.00 7 6 0.20 -0.26 0.00 0.00 0.00 0.19 -0.19 -0.10 0.00 8 1 0.29 -0.09 0.00 0.00 0.00 0.30 -0.14 0.01 0.00 9 1 -0.27 -0.24 0.00 0.00 0.00 -0.50 -0.04 -0.41 0.00 10 1 -0.27 0.24 0.00 0.00 0.00 -0.51 0.03 -0.40 0.00 11 1 0.29 0.08 0.00 0.00 0.00 0.28 0.14 0.02 0.00 12 1 0.08 0.05 0.00 0.00 0.00 0.06 0.00 0.29 0.00 13 1 0.08 -0.03 0.00 0.00 -0.18 0.05 -0.01 0.30 0.00 14 1 0.08 -0.03 0.00 0.00 0.18 0.05 -0.01 0.30 0.00 10 11 12 A" A" A" Frequencies -- 806.9590 843.7751 978.9366 Red. masses -- 1.2164 1.2541 1.3209 Frc consts -- 0.4667 0.5261 0.7458 IR Inten -- 24.5734 0.1728 0.1052 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 2 6 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.05 0.00 0.00 -0.10 0.00 0.00 -0.07 4 6 0.00 0.00 0.06 0.00 0.00 -0.04 0.00 0.00 0.09 5 7 0.00 0.00 -0.05 0.00 0.00 0.00 0.00 0.00 -0.02 6 6 0.00 0.00 0.07 0.00 0.00 0.03 0.00 0.00 0.10 7 6 0.00 0.00 0.07 0.00 0.00 0.10 0.00 0.00 -0.07 8 1 0.00 0.00 -0.64 0.00 0.00 -0.61 0.00 0.00 0.37 9 1 0.00 0.00 -0.35 0.00 0.00 -0.23 0.00 0.00 -0.62 10 1 0.00 0.00 -0.32 0.00 0.00 0.28 0.00 0.00 -0.56 11 1 0.00 0.00 -0.55 0.00 0.00 0.68 0.00 0.00 0.37 12 1 0.00 0.00 0.08 0.00 0.00 0.01 0.00 0.00 -0.02 13 1 0.00 -0.14 0.05 -0.01 0.01 0.00 0.01 0.04 -0.02 14 1 0.00 0.14 0.05 0.01 -0.01 0.00 -0.01 -0.04 -0.02 13 14 15 A' A" A' Frequencies -- 1005.3424 1006.3228 1028.1811 Red. masses -- 5.5894 1.4621 1.4373 Frc consts -- 3.3285 0.8724 0.8952 IR Inten -- 0.7471 0.0277 10.0268 Atom AN X Y Z X Y Z X Y Z 1 7 0.07 -0.01 0.00 0.00 0.00 0.00 -0.12 0.01 0.00 2 6 0.02 0.11 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 3 6 -0.33 -0.19 0.00 0.00 0.00 -0.07 0.02 -0.02 0.00 4 6 -0.02 -0.02 0.00 0.00 0.00 0.13 0.01 -0.03 0.00 5 7 0.02 0.36 0.00 0.00 0.00 0.00 -0.03 0.05 0.00 6 6 0.00 -0.05 0.00 0.00 0.00 -0.12 0.03 0.03 0.00 7 6 0.26 -0.18 0.00 0.00 0.00 0.06 0.10 -0.03 0.00 8 1 0.20 -0.33 0.00 0.00 0.00 -0.22 0.11 -0.04 0.00 9 1 0.04 -0.12 0.00 0.00 0.00 0.62 -0.02 0.11 0.00 10 1 -0.01 0.00 0.00 0.00 0.00 -0.68 -0.04 -0.11 0.00 11 1 -0.28 -0.31 0.00 0.00 0.00 0.25 0.05 -0.08 0.00 12 1 -0.09 -0.41 0.00 0.00 0.00 -0.01 0.15 0.71 0.00 13 1 -0.12 0.18 0.02 0.00 0.02 -0.01 0.24 -0.36 -0.04 14 1 -0.12 0.18 -0.02 0.00 -0.02 -0.01 0.24 -0.36 0.04 16 17 18 A' A" A' Frequencies -- 1089.6585 1090.9614 1117.8254 Red. masses -- 2.1243 1.3714 1.5040 Frc consts -- 1.4861 0.9617 1.1072 IR Inten -- 1.4728 24.8926 0.0022 Atom AN X Y Z X Y Z X Y Z 1 7 -0.01 -0.02 0.00 0.00 0.00 0.13 -0.03 -0.01 0.00 2 6 0.00 0.07 0.00 0.00 0.00 -0.12 0.01 0.02 0.00 3 6 -0.09 0.05 0.00 0.00 0.00 0.02 -0.03 -0.10 0.00 4 6 0.18 -0.07 0.00 0.00 0.00 0.00 -0.01 0.08 0.00 5 7 -0.01 -0.07 0.00 0.00 0.00 0.00 0.06 0.00 0.00 6 6 -0.17 -0.07 0.00 0.00 0.00 0.01 -0.03 -0.10 0.00 7 6 0.10 0.04 0.00 0.00 0.00 0.02 -0.03 0.10 0.00 8 1 0.34 0.50 0.00 0.00 0.00 -0.11 0.21 0.56 0.00 9 1 -0.23 0.01 0.00 0.00 0.00 -0.03 0.11 -0.33 0.00 10 1 0.21 -0.04 0.00 0.00 0.00 -0.01 0.12 0.30 0.00 11 1 -0.35 0.56 0.00 0.00 0.00 -0.12 0.21 -0.56 0.00 12 1 0.01 0.02 0.00 0.00 0.00 -0.28 0.01 0.10 0.00 13 1 0.01 -0.04 0.00 0.07 0.62 -0.19 0.03 -0.06 -0.01 14 1 0.01 -0.04 0.00 -0.07 -0.62 -0.19 0.03 -0.06 0.01 19 20 21 A' A' A' Frequencies -- 1174.1694 1254.7062 1307.4490 Red. masses -- 3.2130 1.3185 7.1391 Frc consts -- 2.6099 1.2229 7.1902 IR Inten -- 0.8123 4.9656 12.3124 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 -0.12 0.00 0.00 0.01 0.00 -0.04 -0.01 0.00 2 6 -0.02 0.37 0.00 0.00 -0.02 0.00 0.23 0.02 0.00 3 6 0.09 0.04 0.00 0.00 -0.04 0.00 -0.13 0.24 0.00 4 6 0.09 -0.09 0.00 0.10 0.05 0.00 -0.18 -0.27 0.00 5 7 -0.02 0.01 0.00 0.00 -0.03 0.00 0.35 0.00 0.00 6 6 -0.07 -0.09 0.00 -0.09 0.05 0.00 -0.20 0.26 0.00 7 6 -0.07 0.03 0.00 0.00 -0.04 0.00 -0.14 -0.22 0.00 8 1 -0.36 -0.47 0.00 -0.14 -0.31 0.00 0.18 0.38 0.00 9 1 0.01 -0.24 0.00 -0.37 0.48 0.00 0.03 -0.07 0.00 10 1 -0.05 -0.33 0.00 0.37 0.47 0.00 0.04 0.04 0.00 11 1 0.33 -0.37 0.00 0.14 -0.32 0.00 0.21 -0.40 0.00 12 1 0.00 -0.10 0.00 0.00 0.00 0.00 0.04 0.19 0.00 13 1 0.03 -0.13 -0.01 0.00 0.00 0.00 0.09 -0.11 -0.03 14 1 0.03 -0.13 0.01 0.00 0.00 0.00 0.09 -0.11 0.03 22 23 24 A' A' A' Frequencies -- 1384.3757 1462.4482 1530.6194 Red. masses -- 1.2793 2.2062 1.9285 Frc consts -- 1.4445 2.7800 2.6620 IR Inten -- 0.0387 27.9474 55.5281 Atom AN X Y Z X Y Z X Y Z 1 7 0.03 0.00 0.00 -0.04 0.00 0.00 0.00 0.07 0.00 2 6 -0.11 0.00 0.00 0.10 0.00 0.00 0.00 -0.10 0.00 3 6 -0.01 0.05 0.00 -0.02 -0.12 0.00 -0.10 0.06 0.00 4 6 0.04 0.03 0.00 -0.07 0.09 0.00 0.10 0.09 0.00 5 7 0.03 0.00 0.00 0.18 0.00 0.00 0.00 -0.07 0.00 6 6 0.04 -0.02 0.00 -0.07 -0.10 0.00 -0.10 0.08 0.00 7 6 -0.01 -0.05 0.00 -0.02 0.12 0.00 0.09 0.06 0.00 8 1 0.22 0.36 0.00 -0.25 -0.29 0.00 -0.11 -0.33 0.00 9 1 -0.28 0.48 0.00 -0.40 0.38 0.00 0.23 -0.43 0.00 10 1 -0.28 -0.47 0.00 -0.39 -0.36 0.00 -0.24 -0.44 0.00 11 1 0.20 -0.34 0.00 -0.24 0.27 0.00 0.11 -0.35 0.00 12 1 -0.01 -0.11 0.00 0.00 0.10 0.00 -0.10 -0.23 0.00 13 1 -0.06 0.07 0.02 0.08 -0.07 -0.03 0.05 -0.22 0.09 14 1 -0.06 0.07 -0.02 0.08 -0.07 0.03 0.05 -0.22 -0.09 25 26 27 A' A' A' Frequencies -- 1549.6296 1611.5176 1655.8144 Red. masses -- 1.2446 4.6069 2.9341 Frc consts -- 1.7609 7.0490 4.7396 IR Inten -- 121.8094 35.3515 72.3785 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.10 0.00 0.00 0.03 0.00 -0.08 0.00 0.00 2 6 0.00 0.01 0.00 -0.01 0.18 0.00 0.26 0.01 0.00 3 6 0.02 0.01 0.00 0.10 -0.28 0.00 -0.13 0.04 0.00 4 6 -0.03 -0.05 0.00 0.04 0.23 0.00 0.11 0.07 0.00 5 7 0.00 0.03 0.00 0.02 -0.10 0.00 -0.14 0.00 0.00 6 6 0.04 -0.04 0.00 -0.06 0.23 0.00 0.11 -0.06 0.00 7 6 -0.02 0.00 0.00 -0.08 -0.27 0.00 -0.15 -0.07 0.00 8 1 0.01 0.09 0.00 0.24 0.34 0.00 -0.04 0.17 0.00 9 1 -0.09 0.14 0.00 0.24 -0.20 0.00 -0.03 0.16 0.00 10 1 0.10 0.15 0.00 -0.25 -0.18 0.00 -0.04 -0.16 0.00 11 1 0.00 0.07 0.00 -0.24 0.38 0.00 -0.07 -0.10 0.00 12 1 -0.22 -0.51 0.00 -0.07 -0.15 0.00 -0.13 -0.17 0.00 13 1 0.09 -0.50 0.21 0.02 -0.18 0.08 0.48 0.05 -0.33 14 1 0.09 -0.50 -0.21 0.02 -0.18 -0.08 0.48 0.05 0.33 28 29 30 A" A' A' Frequencies -- 1683.5466 1703.4267 3203.4551 Red. masses -- 1.0450 1.3340 1.0911 Frc consts -- 1.7452 2.2805 6.5968 IR Inten -- 57.3444 13.4215 1.1181 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 -0.05 0.04 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 -0.01 0.12 0.01 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 -0.05 0.01 0.00 0.01 0.00 0.00 4 6 0.00 0.00 0.00 0.04 0.03 0.00 0.00 0.00 0.00 5 7 0.00 0.00 0.00 -0.05 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.04 -0.03 0.00 0.04 0.02 0.00 7 6 0.00 0.00 0.00 -0.05 -0.02 0.00 -0.07 0.03 0.00 8 1 0.00 0.00 0.01 -0.04 0.03 0.00 0.76 -0.40 0.00 9 1 0.00 0.00 0.00 -0.02 0.06 0.00 -0.41 -0.27 0.00 10 1 0.00 0.00 0.00 -0.02 -0.06 0.00 0.03 -0.02 0.00 11 1 0.00 0.00 -0.01 -0.04 -0.04 0.00 -0.08 -0.04 0.00 12 1 0.00 0.00 0.73 0.17 0.39 0.00 0.01 -0.01 0.00 13 1 -0.39 0.28 0.06 -0.48 -0.18 0.36 0.00 0.00 0.00 14 1 0.39 -0.28 0.06 -0.48 -0.18 -0.36 0.00 0.00 0.00 31 32 33 A' A' A' Frequencies -- 3206.9294 3216.5395 3220.1494 Red. masses -- 1.0901 1.0950 1.0978 Frc consts -- 6.6053 6.6748 6.7069 IR Inten -- 1.8166 1.1036 0.1180 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.06 0.03 0.00 0.03 0.02 0.00 0.04 0.02 0.00 4 6 -0.05 0.03 0.00 0.02 -0.02 0.00 0.05 -0.04 0.00 5 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.01 0.00 0.00 0.05 0.04 0.00 -0.03 -0.02 0.00 7 6 0.00 0.00 0.00 0.03 -0.02 0.00 -0.02 0.01 0.00 8 1 -0.04 0.02 0.00 -0.39 0.21 0.00 0.19 -0.11 0.00 9 1 0.08 0.05 0.00 -0.63 -0.41 0.00 0.36 0.23 0.00 10 1 0.53 -0.34 0.00 -0.28 0.19 0.00 -0.58 0.38 0.00 11 1 -0.68 -0.35 0.00 -0.31 -0.16 0.00 -0.46 -0.25 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 35 36 A' A" A' Frequencies -- 3368.5200 3446.0120 3463.6265 Red. masses -- 1.0313 1.0940 1.0929 Frc consts -- 6.8947 7.6540 7.7246 IR Inten -- 62.9504 120.7297 88.0644 Atom AN X Y Z X Y Z X Y Z 1 7 -0.01 -0.04 0.00 0.00 0.00 0.08 -0.08 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.47 0.17 0.00 0.00 0.00 0.01 0.81 -0.31 0.00 13 1 0.28 0.21 0.50 -0.33 -0.25 -0.57 0.15 0.12 0.29 14 1 0.28 0.21 -0.50 0.33 0.25 -0.57 0.15 0.12 -0.29 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 7 and mass 14.00307 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 7 and mass 14.00307 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 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Molecular mass: 95.06092 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 313.560847 729.781175 1033.435231 X 0.001569 0.999999 0.000000 Y 0.999999 -0.001569 0.000000 Z 0.000000 0.000000 1.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.27623 0.11868 0.08381 Rotational constants (GHZ): 5.75563 2.47299 1.74635 Zero-point vibrational energy 314441.1 (Joules/Mol) 75.15324 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 60.04 308.44 501.17 542.58 702.74 (Kelvin) 731.25 970.22 1040.40 1127.83 1161.03 1214.00 1408.47 1446.46 1447.87 1479.32 1567.77 1569.65 1608.30 1689.37 1805.24 1881.13 1991.81 2104.13 2202.22 2229.57 2318.61 2382.34 2422.25 2450.85 4609.05 4614.05 4627.88 4633.07 4846.54 4958.04 4983.38 Zero-point correction= 0.119764 (Hartree/Particle) Thermal correction to Energy= 0.125882 Thermal correction to Enthalpy= 0.126827 Thermal correction to Gibbs Free Energy= 0.089190 Sum of electronic and zero-point Energies= -303.859492 Sum of electronic and thermal Energies= -303.853374 Sum of electronic and thermal Enthalpies= -303.852430 Sum of electronic and thermal Free Energies= -303.890066 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 78.992 22.296 79.212 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.567 Rotational 0.889 2.981 26.961 Vibrational 77.215 16.334 12.684 Vibration 1 0.594 1.981 5.175 Vibration 2 0.644 1.819 2.006 Vibration 3 0.726 1.579 1.174 Vibration 4 0.748 1.519 1.051 Vibration 5 0.844 1.276 0.688 Vibration 6 0.863 1.232 0.638 Q Log10(Q) Ln(Q) Total Bot 0.944729D-41 -41.024693 -94.462846 Total V=0 0.115597D+15 14.062947 32.381131 Vib (Bot) 0.148972D-53 -53.826896 -123.941009 Vib (Bot) 1 0.495714D+01 0.695232 1.600830 Vib (Bot) 2 0.924844D+00 -0.033932 -0.078131 Vib (Bot) 3 0.530240D+00 -0.275527 -0.634425 Vib (Bot) 4 0.480413D+00 -0.318385 -0.733109 Vib (Bot) 5 0.339936D+00 -0.468603 -1.078999 Vib (Bot) 6 0.321003D+00 -0.493491 -1.136305 Vib (V=0) 0.182282D+02 1.260743 2.902968 Vib (V=0) 1 0.548230D+01 0.738963 1.701524 Vib (V=0) 2 0.155135D+01 0.190710 0.439125 Vib (V=0) 3 0.122880D+01 0.089482 0.206041 Vib (V=0) 4 0.119339D+01 0.076784 0.176802 Vib (V=0) 5 0.110461D+01 0.043210 0.099495 Vib (V=0) 6 0.109417D+01 0.039086 0.090000 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.364299D+08 7.561458 17.410901 Rotational 0.174079D+06 5.240745 12.067262 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000000075 0.000000000 -0.000189801 2 6 -0.000027271 0.000000000 0.000129488 3 6 -0.000014050 0.000000000 -0.000010960 4 6 0.000013758 0.000000000 -0.000010886 5 7 -0.000009222 0.000000000 -0.000012880 6 6 0.000027138 0.000000000 0.000029993 7 6 0.000024646 0.000000000 -0.000052464 8 1 -0.000000608 0.000000000 0.000005222 9 1 -0.000000811 0.000000000 0.000007592 10 1 0.000003157 0.000000000 0.000003626 11 1 -0.000000969 0.000000000 -0.000013715 12 1 0.000006418 0.000000000 0.000034891 13 1 -0.000011055 -0.000006809 0.000039948 14 1 -0.000011055 0.000006809 0.000039948 ------------------------------------------------------------------- Cartesian Forces: Max 0.000189801 RMS 0.000039186 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000075017 RMS 0.000016742 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 --- 0.00009 0.01470 0.01529 0.01974 0.02344 Eigenvalues --- 0.02468 0.03000 0.03569 0.03978 0.06560 Eigenvalues --- 0.06587 0.11128 0.11536 0.12831 0.13006 Eigenvalues --- 0.13543 0.13849 0.14637 0.17510 0.19076 Eigenvalues --- 0.21783 0.22603 0.28201 0.29264 0.36023 Eigenvalues --- 0.36243 0.36304 0.36422 0.41565 0.41972 Eigenvalues --- 0.42537 0.42650 0.45171 0.46470 0.51986 Eigenvalues --- 0.55931 Angle between quadratic step and forces= 19.62 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00011135 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 4.36D-11 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83200 0.00008 0.00000 0.00043 0.00043 2.83243 R2 1.94376 -0.00002 0.00000 -0.00007 -0.00007 1.94368 R3 1.94607 -0.00002 0.00000 -0.00008 -0.00008 1.94598 R4 1.94607 -0.00002 0.00000 -0.00008 -0.00008 1.94598 R5 2.62158 -0.00002 0.00000 -0.00003 -0.00003 2.62154 R6 2.61799 -0.00004 0.00000 -0.00014 -0.00014 2.61785 R7 2.64526 0.00000 0.00000 -0.00002 -0.00002 2.64524 R8 2.05288 0.00000 0.00000 0.00001 0.00001 2.05289 R9 2.52526 0.00000 0.00000 0.00003 0.00003 2.52529 R10 2.05398 0.00000 0.00000 0.00001 0.00001 2.05398 R11 2.52144 -0.00001 0.00000 -0.00006 -0.00006 2.52138 R12 2.64880 0.00002 0.00000 0.00010 0.00010 2.64890 R13 2.05405 0.00001 0.00000 0.00002 0.00002 2.05407 R14 2.05353 0.00000 0.00000 -0.00001 -0.00001 2.05352 A1 1.94021 -0.00002 0.00000 -0.00016 -0.00016 1.94005 A2 1.95061 -0.00003 0.00000 -0.00030 -0.00030 1.95031 A3 1.95061 -0.00003 0.00000 -0.00030 -0.00030 1.95031 A4 1.87253 0.00003 0.00000 0.00025 0.00025 1.87278 A5 1.87253 0.00003 0.00000 0.00025 0.00025 1.87278 A6 1.87317 0.00004 0.00000 0.00030 0.00030 1.87347 A7 2.07343 -0.00002 0.00000 -0.00017 -0.00017 2.07326 A8 2.07662 0.00000 0.00000 0.00002 0.00002 2.07664 A9 2.13313 0.00002 0.00000 0.00015 0.00015 2.13328 A10 2.02650 0.00000 0.00000 -0.00004 -0.00004 2.02646 A11 2.14785 -0.00001 0.00000 -0.00006 -0.00006 2.14779 A12 2.10884 0.00001 0.00000 0.00010 0.00010 2.10893 A13 2.15655 -0.00001 0.00000 -0.00006 -0.00006 2.15649 A14 2.09265 0.00001 0.00000 0.00010 0.00010 2.09276 A15 2.03398 0.00000 0.00000 -0.00004 -0.00004 2.03394 A16 2.06718 0.00000 0.00000 0.00005 0.00005 2.06724 A17 2.15456 0.00000 0.00000 0.00000 0.00000 2.15456 A18 2.03594 0.00000 0.00000 0.00002 0.00002 2.03596 A19 2.09269 0.00000 0.00000 -0.00002 -0.00002 2.09267 A20 2.02845 -0.00001 0.00000 -0.00011 -0.00011 2.02834 A21 2.14731 0.00001 0.00000 0.00009 0.00009 2.14739 A22 2.10743 0.00001 0.00000 0.00002 0.00002 2.10745 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 -1.04986 0.00000 0.00000 0.00001 0.00001 -1.04984 D4 2.09174 0.00000 0.00000 0.00001 0.00001 2.09175 D5 1.04986 0.00000 0.00000 -0.00001 -0.00001 1.04984 D6 -2.09174 0.00000 0.00000 -0.00001 -0.00001 -2.09175 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D24 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D25 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000075 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.000362 0.001800 YES RMS Displacement 0.000111 0.001200 YES Predicted change in Energy=-5.431363D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4986 -DE/DX = 0.0001 ! ! R2 R(1,12) 1.0286 -DE/DX = 0.0 ! ! R3 R(1,13) 1.0298 -DE/DX = 0.0 ! ! R4 R(1,14) 1.0298 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3873 -DE/DX = 0.0 ! ! R6 R(2,7) 1.3854 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3998 -DE/DX = 0.0 ! ! R8 R(3,11) 1.0863 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3363 -DE/DX = 0.0 ! ! R10 R(4,10) 1.0869 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3343 -DE/DX = 0.0 ! ! R12 R(6,7) 1.4017 -DE/DX = 0.0 ! ! R13 R(6,9) 1.087 -DE/DX = 0.0 ! ! R14 R(7,8) 1.0867 -DE/DX = 0.0 ! ! A1 A(2,1,12) 111.1658 -DE/DX = 0.0 ! ! A2 A(2,1,13) 111.7618 -DE/DX = 0.0 ! ! A3 A(2,1,14) 111.7618 -DE/DX = 0.0 ! ! A4 A(12,1,13) 107.2882 -DE/DX = 0.0 ! ! A5 A(12,1,14) 107.2882 -DE/DX = 0.0 ! ! A6 A(13,1,14) 107.3247 -DE/DX = 0.0 ! ! A7 A(1,2,3) 118.799 -DE/DX = 0.0 ! ! A8 A(1,2,7) 118.9817 -DE/DX = 0.0 ! ! A9 A(3,2,7) 122.2193 -DE/DX = 0.0 ! ! A10 A(2,3,4) 116.1099 -DE/DX = 0.0 ! ! A11 A(2,3,11) 123.0627 -DE/DX = 0.0 ! ! A12 A(4,3,11) 120.8274 -DE/DX = 0.0 ! ! A13 A(3,4,5) 123.5613 -DE/DX = 0.0 ! ! A14 A(3,4,10) 119.9002 -DE/DX = 0.0 ! ! A15 A(5,4,10) 116.5385 -DE/DX = 0.0 ! ! A16 A(4,5,6) 118.4409 -DE/DX = 0.0 ! ! A17 A(5,6,7) 123.447 -DE/DX = 0.0 ! ! A18 A(5,6,9) 116.6509 -DE/DX = 0.0 ! ! A19 A(7,6,9) 119.9021 -DE/DX = 0.0 ! ! A20 A(2,7,6) 116.2217 -DE/DX = 0.0 ! ! A21 A(2,7,8) 123.0316 -DE/DX = 0.0 ! ! A22 A(6,7,8) 120.7468 -DE/DX = 0.0 ! ! D1 D(12,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(12,1,2,7) 0.0 -DE/DX = 0.0 ! ! D3 D(13,1,2,3) -60.1524 -DE/DX = 0.0 ! ! D4 D(13,1,2,7) 119.8476 -DE/DX = 0.0 ! ! D5 D(14,1,2,3) 60.1524 -DE/DX = 0.0 ! ! D6 D(14,1,2,7) -119.8476 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 180.0 -DE/DX = 0.0 ! ! D8 D(1,2,3,11) 0.0 -DE/DX = 0.0 ! ! D9 D(7,2,3,4) 0.0 -DE/DX = 0.0 ! ! D10 D(7,2,3,11) 180.0 -DE/DX = 0.0 ! ! D11 D(1,2,7,6) 180.0 -DE/DX = 0.0 ! ! D12 D(1,2,7,8) 0.0 -DE/DX = 0.0 ! ! D13 D(3,2,7,6) 0.0 -DE/DX = 0.0 ! ! D14 D(3,2,7,8) 180.0 -DE/DX = 0.0 ! ! D15 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D16 D(2,3,4,10) 180.0 -DE/DX = 0.0 ! ! D17 D(11,3,4,5) 180.0 -DE/DX = 0.0 ! ! D18 D(11,3,4,10) 0.0 -DE/DX = 0.0 ! ! D19 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D20 D(10,4,5,6) 180.0 -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(5,6,7,2) 0.0 -DE/DX = 0.0 ! ! D24 D(5,6,7,8) 180.0 -DE/DX = 0.0 ! ! D25 D(9,6,7,2) 180.0 -DE/DX = 0.0 ! ! 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BECAUSE HE SAW MEN OF THE WORLD STRAYING IN FALSE PATHS, AND NONE TO GUIDE THEM, FOR THIS HE WAS MOVED TO PITY. .................. BECAUSE HE SAW THE MEN OF THE WORLD PLOUGHING THEIR FIELDS, SOWING THE SEED, TRAFFICKING, HUCKSTERING, BUYING, SELLING, AND AT THE END WINNOWING NOTHING BUT BITTERNESS, FOR THIS HE WAS MOVED TO PITY...... BUDAH'S PITY - UPSAKA SILA SUTRA Job cpu time: 0 days 0 hours 5 minutes 19.4 seconds. File lengths (MBytes): RWF= 26 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu May 23 08:40:27 2019.