Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/104202/Gau-405871.inp" -scrdir="/scratch/webmo-1704971/104202/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 405872. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). 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The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 7-Feb-2024 ****************************************** ------------------------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity ------------------------------------------------- 1/18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------------- C5H5N pyridine -------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 N 1 B5 2 A4 3 D3 0 H 5 B6 4 A5 3 D4 0 H 4 B7 3 A6 2 D5 0 H 3 B8 2 A7 1 D6 0 H 2 B9 1 A8 6 D7 0 H 1 B10 2 A9 3 D8 0 Variables: B1 1.4245 B2 1.4245 B3 1.4245 B4 1.4245 B5 1.4245 B6 1.09 B7 1.09 B8 1.09 B9 1.09 B10 1.09 A1 120. A2 120. A3 120. A4 120. A5 120. A6 120. A7 120. A8 120. A9 120. D1 0. D2 0. D3 0. D4 180. D5 180. D6 180. D7 180. D8 180. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4245 estimate D2E/DX2 ! ! R2 R(1,6) 1.4245 estimate D2E/DX2 ! ! R3 R(1,11) 1.09 estimate D2E/DX2 ! ! R4 R(2,3) 1.4245 estimate D2E/DX2 ! ! R5 R(2,10) 1.09 estimate D2E/DX2 ! ! R6 R(3,4) 1.4245 estimate D2E/DX2 ! ! R7 R(3,9) 1.09 estimate D2E/DX2 ! ! R8 R(4,5) 1.4245 estimate D2E/DX2 ! ! R9 R(4,8) 1.09 estimate D2E/DX2 ! ! R10 R(5,6) 1.4245 estimate D2E/DX2 ! ! R11 R(5,7) 1.09 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,11) 120.0 estimate D2E/DX2 ! ! A3 A(6,1,11) 120.0 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.0 estimate D2E/DX2 ! ! A5 A(1,2,10) 120.0 estimate D2E/DX2 ! ! A6 A(3,2,10) 120.0 estimate D2E/DX2 ! ! A7 A(2,3,4) 120.0 estimate D2E/DX2 ! ! A8 A(2,3,9) 120.0 estimate D2E/DX2 ! ! A9 A(4,3,9) 120.0 estimate D2E/DX2 ! ! A10 A(3,4,5) 120.0 estimate D2E/DX2 ! ! A11 A(3,4,8) 120.0 estimate D2E/DX2 ! ! A12 A(5,4,8) 120.0 estimate D2E/DX2 ! ! A13 A(4,5,6) 120.0 estimate D2E/DX2 ! ! A14 A(4,5,7) 120.0 estimate D2E/DX2 ! ! A15 A(6,5,7) 120.0 estimate D2E/DX2 ! ! A16 A(1,6,5) 120.0 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.0 estimate D2E/DX2 ! ! D2 D(6,1,2,10) 180.0 estimate D2E/DX2 ! ! D3 D(11,1,2,3) 180.0 estimate D2E/DX2 ! ! D4 D(11,1,2,10) 0.0 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 0.0 estimate D2E/DX2 ! ! D6 D(11,1,6,5) 180.0 estimate D2E/DX2 ! ! D7 D(1,2,3,4) 0.0 estimate D2E/DX2 ! ! D8 D(1,2,3,9) 180.0 estimate D2E/DX2 ! ! D9 D(10,2,3,4) 180.0 estimate D2E/DX2 ! ! D10 D(10,2,3,9) 0.0 estimate D2E/DX2 ! ! D11 D(2,3,4,5) 0.0 estimate D2E/DX2 ! ! D12 D(2,3,4,8) 180.0 estimate D2E/DX2 ! ! D13 D(9,3,4,5) 180.0 estimate D2E/DX2 ! ! D14 D(9,3,4,8) 0.0 estimate D2E/DX2 ! ! D15 D(3,4,5,6) 0.0 estimate D2E/DX2 ! ! D16 D(3,4,5,7) 180.0 estimate D2E/DX2 ! ! D17 D(8,4,5,6) 180.0 estimate D2E/DX2 ! ! D18 D(8,4,5,7) 0.0 estimate D2E/DX2 ! ! D19 D(4,5,6,1) 0.0 estimate D2E/DX2 ! ! D20 D(7,5,6,1) 180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 57 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.424500 3 6 0 1.233653 0.000000 2.136750 4 6 0 2.467306 0.000000 1.424500 5 6 0 2.467306 0.000000 0.000000 6 7 0 1.233653 0.000000 -0.712250 7 1 0 3.411274 0.000000 -0.545000 8 1 0 3.411274 0.000000 1.969500 9 1 0 1.233653 0.000000 3.226750 10 1 0 -0.943968 0.000000 1.969500 11 1 0 -0.943968 0.000000 -0.545000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424500 0.000000 3 C 2.467306 1.424500 0.000000 4 C 2.849000 2.467306 1.424500 0.000000 5 C 2.467306 2.849000 2.467306 1.424500 0.000000 6 N 1.424500 2.467306 2.849000 2.467306 1.424500 7 H 3.454536 3.939000 3.454536 2.184034 1.090000 8 H 3.939000 3.454536 2.184034 1.090000 2.184034 9 H 3.454536 2.184034 1.090000 2.184034 3.454536 10 H 2.184034 1.090000 2.184034 3.454536 3.939000 11 H 1.090000 2.184034 3.454536 3.939000 3.454536 6 7 8 9 10 6 N 0.000000 7 H 2.184034 0.000000 8 H 3.454536 2.514500 0.000000 9 H 3.939000 4.355242 2.514500 0.000000 10 H 3.454536 5.029000 4.355242 2.514500 0.000000 11 H 2.184034 4.355242 5.029000 4.355242 2.514500 11 11 H 0.000000 Stoichiometry C5H5N Framework group C2V[C2(HCN),SGV(C4H4)] Deg. of freedom 10 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.233653 0.738202 2 6 0 0.000000 1.233653 -0.686298 3 6 0 0.000000 0.000000 -1.398548 4 6 0 -0.000000 -1.233653 -0.686298 5 6 0 -0.000000 -1.233653 0.738202 6 7 0 0.000000 -0.000000 1.450452 7 1 0 0.000000 -2.177621 1.283202 8 1 0 0.000000 -2.177621 -1.231298 9 1 0 0.000000 0.000000 -2.488548 10 1 0 0.000000 2.177621 -1.231298 11 1 0 0.000000 2.177621 1.283202 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6241379 5.4832511 2.7764005 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 86 symmetry adapted cartesian basis functions of A1 symmetry. There are 22 symmetry adapted cartesian basis functions of A2 symmetry. There are 31 symmetry adapted cartesian basis functions of B1 symmetry. There are 65 symmetry adapted cartesian basis functions of B2 symmetry. There are 78 symmetry adapted basis functions of A1 symmetry. There are 22 symmetry adapted basis functions of A2 symmetry. There are 31 symmetry adapted basis functions of B1 symmetry. There are 61 symmetry adapted basis functions of B2 symmetry. 192 basis functions, 292 primitive gaussians, 204 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 199.5600158389 Hartrees. NAtoms= 11 NActive= 11 NUniq= 7 SFac= 2.47D+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= 192 RedAO= T EigKep= 2.31D-05 NBF= 78 22 31 61 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 78 22 31 61 ExpMin= 4.38D-02 ExpMax= 6.29D+03 ExpMxC= 9.49D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (B1) (B1) (A2) (A1) Virtual (B1) (A2) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B1) (A1) (A2) (B1) (B2) (B2) (A1) (A1) (B2) (A2) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B1) (B2) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B1) (B2) (A1) (B2) (B1) (A1) (A2) (B1) (A2) (A1) (B2) (A2) (B1) (A1) (B2) (A1) (A1) (B2) (A2) (B2) (A1) (B1) (A1) (B1) (B2) (A2) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (B2) (A2) (A1) (B2) (B1) (B1) (A1) (B2) (A1) (A1) (A2) (B2) (B2) (A1) (B1) (A1) (A1) (B2) (B2) (B2) (A1) (B1) (A2) (A2) (A1) (B1) (B2) (A1) (A2) (B2) (B1) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (A1) (B2) (A2) (B1) (A1) (A2) (B2) (B2) (B1) (B2) (A1) (B1) (A2) (B2) (A1) (B2) (A1) (B1) (A2) (A1) (B1) (B2) (A2) (A1) (A1) (A2) (B1) (A1) (B1) (B2) (A1) (A2) (B2) (A1) (B2) (B2) (A1) (A1) (B1) (B2) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) The electronic state of the initial guess is 1-A1. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -248.336765194 A.U. after 12 cycles NFock= 12 Conv=0.71D-09 -V/T= 2.0074 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A1) (B2) (A1) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (B2) (B1) (A2) (A1) Virtual (B1) (A2) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (B1) (A2) (A1) (B2) (B1) (B2) (A2) (A1) (B2) (A1) (B1) (A1) (A1) (B2) (B2) (A1) (B2) (B2) (A1) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B1) (B2) (B2) (A1) (B2) (B1) (A2) (A1) (B1) (A2) (A1) (B2) (B1) (B2) (A1) (A2) (A1) (A1) (B2) (A2) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (B1) (A2) (A1) (B2) (B1) (A1) (A1) (B2) (A2) (A1) (B2) (B1) (B1) (A1) (A1) (B2) (A2) (A1) (B2) (B2) (A1) (B1) (A1) (A1) (B2) (B2) (B2) (A1) (B1) (A2) (A2) (A1) (B1) (B2) (A1) (A2) (B2) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (A1) (B2) (A1) (B2) (A2) (B1) (A2) (B2) (B1) (B2) (A1) (B1) (A2) (B2) (A1) (B2) (A1) (B1) (A2) (B1) (A1) (A2) (B2) (A1) (A1) (A2) (B1) (A1) (B1) (B2) (A1) (A2) (B2) (A1) (B2) (B2) (A1) (A1) (B1) (B2) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -14.33042 -10.22886 -10.22885 -10.20788 -10.19990 Alpha occ. eigenvalues -- -10.19988 -0.90909 -0.79652 -0.76378 -0.63606 Alpha occ. eigenvalues -- -0.62612 -0.52803 -0.48599 -0.47592 -0.44233 Alpha occ. eigenvalues -- -0.40782 -0.38617 -0.37873 -0.28573 -0.27247 Alpha occ. eigenvalues -- -0.26308 Alpha virt. eigenvalues -- -0.05455 -0.03657 0.00055 0.01808 0.02638 Alpha virt. eigenvalues -- 0.04365 0.04811 0.05564 0.06269 0.08269 Alpha virt. eigenvalues -- 0.08499 0.08874 0.09514 0.10205 0.13278 Alpha virt. eigenvalues -- 0.13703 0.13800 0.14173 0.14706 0.14943 Alpha virt. eigenvalues -- 0.16529 0.18272 0.18956 0.20072 0.20370 Alpha virt. eigenvalues -- 0.20482 0.21443 0.22734 0.23345 0.24153 Alpha virt. eigenvalues -- 0.27661 0.28025 0.28073 0.29766 0.30257 Alpha virt. eigenvalues -- 0.31048 0.40816 0.43706 0.46060 0.47044 Alpha virt. eigenvalues -- 0.48209 0.50019 0.50527 0.52564 0.52951 Alpha virt. eigenvalues -- 0.54665 0.55518 0.59955 0.60610 0.60894 Alpha virt. eigenvalues -- 0.61897 0.62444 0.62498 0.63613 0.66661 Alpha virt. eigenvalues -- 0.69262 0.70513 0.74025 0.74691 0.74988 Alpha virt. eigenvalues -- 0.77099 0.78353 0.80116 0.80932 0.81268 Alpha virt. eigenvalues -- 0.82861 0.83683 0.84475 0.90677 0.92032 Alpha virt. eigenvalues -- 0.92976 0.99881 1.01871 1.11225 1.13670 Alpha virt. eigenvalues -- 1.14487 1.16349 1.21229 1.25860 1.27892 Alpha virt. eigenvalues -- 1.28171 1.29745 1.30608 1.31081 1.38125 Alpha virt. eigenvalues -- 1.39003 1.42280 1.44353 1.47374 1.49015 Alpha virt. eigenvalues -- 1.50205 1.55089 1.56973 1.63688 1.67684 Alpha virt. eigenvalues -- 1.75284 1.79623 1.86189 1.87934 1.96439 Alpha virt. eigenvalues -- 1.96706 2.06382 2.14056 2.20648 2.29562 Alpha virt. eigenvalues -- 2.30183 2.40914 2.46268 2.60657 2.61301 Alpha virt. eigenvalues -- 2.64885 2.65977 2.72811 2.73711 2.77118 Alpha virt. eigenvalues -- 2.77812 2.78904 2.79972 2.81983 2.87889 Alpha virt. eigenvalues -- 2.96204 3.02321 3.07533 3.12315 3.12867 Alpha virt. eigenvalues -- 3.16106 3.17371 3.24821 3.26142 3.28259 Alpha virt. eigenvalues -- 3.29005 3.35008 3.35238 3.38158 3.39387 Alpha virt. eigenvalues -- 3.44158 3.50694 3.52748 3.54179 3.56392 Alpha virt. eigenvalues -- 3.56645 3.57144 3.60374 3.61821 3.66916 Alpha virt. eigenvalues -- 3.72139 3.72383 3.76550 3.81622 3.85751 Alpha virt. eigenvalues -- 3.91118 3.92305 3.93706 3.95766 4.35832 Alpha virt. eigenvalues -- 4.45540 4.48678 4.73313 4.85751 4.97587 Alpha virt. eigenvalues -- 5.03492 5.11189 5.26851 5.33787 5.51098 Alpha virt. eigenvalues -- 23.70367 23.87965 23.91854 23.93502 23.96516 Alpha virt. eigenvalues -- 35.57827 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.114678 0.327271 0.019660 -0.182299 0.112208 0.249021 2 C 0.327271 4.913482 0.486829 0.033820 -0.182299 0.112373 3 C 0.019660 0.486829 4.848711 0.486829 0.019660 -0.085423 4 C -0.182299 0.033820 0.486829 4.913482 0.327271 0.112373 5 C 0.112208 -0.182299 0.019660 0.327271 5.114678 0.249021 6 N 0.249021 0.112373 -0.085423 0.112373 0.249021 6.790932 7 H 0.011184 -0.003075 0.012836 -0.073685 0.432750 -0.053178 8 H 0.002474 0.018385 -0.046568 0.392681 -0.040263 0.003090 9 H 0.003610 -0.036226 0.400816 -0.036226 0.003610 0.000662 10 H -0.040263 0.392681 -0.046568 0.018385 0.002474 0.003090 11 H 0.432750 -0.073685 0.012836 -0.003075 0.011184 -0.053178 7 8 9 10 11 1 C 0.011184 0.002474 0.003610 -0.040263 0.432750 2 C -0.003075 0.018385 -0.036226 0.392681 -0.073685 3 C 0.012836 -0.046568 0.400816 -0.046568 0.012836 4 C -0.073685 0.392681 -0.036226 0.018385 -0.003075 5 C 0.432750 -0.040263 0.003610 0.002474 0.011184 6 N -0.053178 0.003090 0.000662 0.003090 -0.053178 7 H 0.561283 -0.002309 -0.000314 0.000101 -0.000062 8 H -0.002309 0.583001 -0.005395 -0.000261 0.000101 9 H -0.000314 -0.005395 0.576129 -0.005395 -0.000314 10 H 0.000101 -0.000261 -0.005395 0.583001 -0.002309 11 H -0.000062 0.000101 -0.000314 -0.002309 0.561283 Mulliken charges: 1 1 C -0.050295 2 C 0.010443 3 C -0.109618 4 C 0.010443 5 C -0.050295 6 N -0.328783 7 H 0.114468 8 H 0.095064 9 H 0.099041 10 H 0.095064 11 H 0.114468 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.064173 2 C 0.105506 3 C -0.010577 4 C 0.105506 5 C 0.064173 6 N -0.328783 Electronic spatial extent (au): = 458.7192 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= -0.0000 Z= -2.4091 Tot= 2.4091 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.9867 YY= -28.3602 ZZ= -37.3091 XY= 0.0000 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.1014 YY= 6.5251 ZZ= -2.4237 XY= 0.0000 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -18.1339 XYY= 0.0000 XXY= 0.0000 XXZ= 0.9867 XZZ= 0.0000 YZZ= -0.0000 YYZ= 3.5032 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -46.7427 YYYY= -269.2904 ZZZZ= -304.9556 XXXY= -0.0000 XXXZ= -0.0000 YYYX= -0.0000 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -65.0768 XXZZ= -61.3790 YYZZ= -85.3308 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0000 N-N= 1.995600158389D+02 E-N=-9.753998806489D+02 KE= 2.465196059466D+02 Symmetry A1 KE= 1.610748425502D+02 Symmetry A2 KE= 2.243555107330D+00 Symmetry B1 KE= 4.660979288383D+00 Symmetry B2 KE= 7.854022900072D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.072580866 -0.000000000 0.015683129 2 6 0.018508185 -0.000000000 -0.011546790 3 6 -0.000000000 0.000000000 -0.026787713 4 6 -0.018508185 -0.000000000 -0.011546790 5 6 -0.072580866 -0.000000000 0.015683129 6 7 -0.000000000 0.000000000 0.036784885 7 1 -0.009543141 0.000000000 -0.004508990 8 1 -0.003651903 0.000000000 -0.002167745 9 1 -0.000000000 -0.000000000 -0.004916380 10 1 0.003651903 0.000000000 -0.002167745 11 1 0.009543141 0.000000000 -0.004508990 ------------------------------------------------------------------- Cartesian Forces: Max 0.072580866 RMS 0.020840959 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.070843972 RMS 0.018779435 Search for a local minimum. Step number 1 out of a maximum of 57 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01450 0.01615 0.01646 0.01720 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22000 0.22000 Eigenvalues --- 0.23187 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.38396 0.38961 0.41790 0.41790 Eigenvalues --- 0.41790 0.41790 RFO step: Lambda=-3.96626249D-02 EMin= 1.44996392D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.948 Iteration 1 RMS(Cart)= 0.06572430 RMS(Int)= 0.00108790 Iteration 2 RMS(Cart)= 0.00109437 RMS(Int)= 0.00007043 Iteration 3 RMS(Cart)= 0.00000151 RMS(Int)= 0.00007042 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007042 ClnCor: largest displacement from symmetrization is 1.21D-10 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69191 -0.02957 0.00000 -0.06123 -0.06123 2.63069 R2 2.69191 -0.07084 0.00000 -0.14970 -0.14960 2.54231 R3 2.05980 -0.00601 0.00000 -0.01469 -0.01469 2.04512 R4 2.69191 -0.03659 0.00000 -0.07279 -0.07288 2.61903 R5 2.05980 -0.00425 0.00000 -0.01038 -0.01038 2.04943 R6 2.69191 -0.03659 0.00000 -0.07279 -0.07288 2.61903 R7 2.05980 -0.00492 0.00000 -0.01201 -0.01201 2.04779 R8 2.69191 -0.02957 0.00000 -0.06123 -0.06123 2.63069 R9 2.05980 -0.00425 0.00000 -0.01038 -0.01038 2.04943 R10 2.69191 -0.07084 0.00000 -0.14970 -0.14960 2.54231 R11 2.05980 -0.00601 0.00000 -0.01469 -0.01469 2.04512 A1 2.09440 0.01938 0.00000 0.06497 0.06505 2.15945 A2 2.09440 -0.00075 0.00000 0.00992 0.00988 2.10428 A3 2.09440 -0.01863 0.00000 -0.07489 -0.07493 2.01946 A4 2.09440 -0.00624 0.00000 -0.01763 -0.01774 2.07665 A5 2.09440 0.00307 0.00000 0.00856 0.00862 2.10302 A6 2.09440 0.00318 0.00000 0.00907 0.00912 2.10352 A7 2.09440 -0.01134 0.00000 -0.03078 -0.03099 2.06340 A8 2.09440 0.00567 0.00000 0.01539 0.01550 2.10989 A9 2.09440 0.00567 0.00000 0.01539 0.01550 2.10989 A10 2.09440 -0.00624 0.00000 -0.01763 -0.01774 2.07665 A11 2.09440 0.00318 0.00000 0.00907 0.00912 2.10352 A12 2.09440 0.00307 0.00000 0.00856 0.00862 2.10302 A13 2.09440 0.01938 0.00000 0.06497 0.06505 2.15945 A14 2.09440 -0.00075 0.00000 0.00992 0.00988 2.10428 A15 2.09440 -0.01863 0.00000 -0.07489 -0.07493 2.01946 A16 2.09440 -0.01493 0.00000 -0.06390 -0.06363 2.03077 D1 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D2 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D7 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D8 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D12 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 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 Item Value Threshold Converged? Maximum Force 0.070844 0.000450 NO RMS Force 0.018779 0.000300 NO Maximum Displacement 0.229554 0.001800 NO RMS Displacement 0.065936 0.001200 NO Predicted change in Energy=-2.156493D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.090547 -0.000000 0.029830 2 6 0 0.044284 -0.000000 1.421161 3 6 0 1.233653 0.000000 2.132643 4 6 0 2.423022 0.000000 1.421161 5 6 0 2.376759 0.000000 0.029830 6 7 0 1.233653 -0.000000 -0.679557 7 1 0 3.289799 0.000000 -0.551183 8 1 0 3.375299 0.000000 1.940131 9 1 0 1.233653 0.000000 3.216286 10 1 0 -0.907992 -0.000000 1.940131 11 1 0 -0.822493 -0.000000 -0.551183 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392101 0.000000 3 C 2.393432 1.385931 0.000000 4 C 2.715924 2.378739 1.385931 0.000000 5 C 2.286212 2.715924 2.393432 1.392101 0.000000 6 N 1.345333 2.414045 2.812200 2.414045 1.345333 7 H 3.251583 3.797830 3.380926 2.154402 1.082229 8 H 3.799848 3.371200 2.150280 1.084509 2.155536 9 H 3.385291 2.153386 1.083643 2.153386 3.385291 10 H 2.155536 1.084509 2.150280 3.371200 3.799848 11 H 1.082229 2.154402 3.380926 3.797830 3.251583 6 7 8 9 10 6 N 0.000000 7 H 2.060150 0.000000 8 H 3.383698 2.492782 0.000000 9 H 3.895842 4.292035 2.493033 0.000000 10 H 3.383698 4.881404 4.283291 2.493033 0.000000 11 H 2.060150 4.112292 4.881404 4.292035 2.492782 11 11 H 0.000000 Stoichiometry C5H5N Framework group C2V[C2(HCN),SGV(C4H4)] Deg. of freedom 10 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.143106 0.718862 2 6 0 0.000000 1.189369 -0.672470 3 6 0 -0.000000 0.000000 -1.383952 4 6 0 -0.000000 -1.189369 -0.672470 5 6 0 -0.000000 -1.143106 0.718862 6 7 0 0.000000 0.000000 1.428248 7 1 0 0.000000 -2.056146 1.299875 8 1 0 0.000000 -2.141645 -1.191440 9 1 0 -0.000000 0.000000 -2.467595 10 1 0 0.000000 2.141645 -1.191440 11 1 0 0.000000 2.056146 1.299875 --------------------------------------------------------------------- Rotational constants (GHZ): 6.0832105 5.7993222 2.9689376 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 86 symmetry adapted cartesian basis functions of A1 symmetry. There are 22 symmetry adapted cartesian basis functions of A2 symmetry. There are 31 symmetry adapted cartesian basis functions of B1 symmetry. There are 65 symmetry adapted cartesian basis functions of B2 symmetry. There are 78 symmetry adapted basis functions of A1 symmetry. There are 22 symmetry adapted basis functions of A2 symmetry. There are 31 symmetry adapted basis functions of B1 symmetry. There are 61 symmetry adapted basis functions of B2 symmetry. 192 basis functions, 292 primitive gaussians, 204 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 206.1900432735 Hartrees. NAtoms= 11 NActive= 11 NUniq= 7 SFac= 2.47D+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= 192 RedAO= T EigKep= 1.88D-05 NBF= 78 22 31 61 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 78 22 31 61 Initial guess from the checkpoint file: "/scratch/webmo-1704971/104202/Gau-405872.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (B2) (A1) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (B2) (B1) (A2) (A1) Virtual (B1) (A2) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (B1) (A2) (A1) (B2) (B1) (B2) (A2) (A1) (B2) (A1) (B1) (A1) (A1) (B2) (B2) (A1) (B2) (B2) (A1) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B1) (B2) (B2) (A1) (B2) (B1) (A2) (A1) (B1) (A2) (A1) (B2) (B1) (B2) (A1) (A2) (A1) (A1) (B2) (A2) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (B1) (A2) (A1) (B2) (B1) (A1) (A1) (B2) (A2) (A1) (B2) (B1) (B1) (A1) (A1) (B2) (A2) (A1) (B2) (B2) (A1) (B1) (A1) (A1) (B2) (B2) (B2) (A1) (B1) (A2) (A2) (A1) (B1) (B2) (A1) (A2) (B2) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (A1) (B2) (A1) (B2) (A2) (B1) (A2) (B2) (B1) (B2) (A1) (B1) (A2) (B2) (A1) (B2) (A1) (B1) (A2) (B1) (A1) (A2) (B2) (A1) (A1) (A2) (B1) (A1) (B1) (B2) (A1) (A2) (B2) (A1) (B2) (B2) (A1) (A1) (B1) (B2) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) ExpMin= 4.38D-02 ExpMax= 6.29D+03 ExpMxC= 9.49D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. EnCoef did 1 forward-backward iterations SCF Done: E(RB3LYP) = -248.357644621 A.U. after 11 cycles NFock= 11 Conv=0.24D-08 -V/T= 2.0043 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.008274300 -0.000000000 -0.003300604 2 6 -0.004034844 -0.000000000 -0.000196038 3 6 -0.000000000 0.000000000 -0.000442457 4 6 0.004034844 -0.000000000 -0.000196038 5 6 -0.008274300 -0.000000000 -0.003300604 6 7 0.000000000 0.000000000 0.012304535 7 1 0.002044993 0.000000000 -0.000813372 8 1 -0.000015222 0.000000000 -0.001577475 9 1 0.000000000 -0.000000000 -0.000087098 10 1 0.000015222 0.000000000 -0.001577475 11 1 -0.002044993 0.000000000 -0.000813372 ------------------------------------------------------------------- Cartesian Forces: Max 0.012304535 RMS 0.003291966 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007940756 RMS 0.002111386 Search for a local minimum. Step number 2 out of a maximum of 57 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.09D-02 DEPred=-2.16D-02 R= 9.68D-01 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 9.68D-01 RLast= 3.00D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01457 0.01624 0.01653 0.01717 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.15964 0.16000 Eigenvalues --- 0.16000 0.16000 0.16284 0.21938 0.22000 Eigenvalues --- 0.24583 0.34696 0.34813 0.34813 0.34813 Eigenvalues --- 0.34887 0.37123 0.37988 0.41787 0.41790 Eigenvalues --- 0.41790 0.45612 RFO step: Lambda=-5.54877838D-04 EMin= 1.45659930D-02 Quartic linear search produced a step of 0.04278. Iteration 1 RMS(Cart)= 0.00829513 RMS(Int)= 0.00004747 Iteration 2 RMS(Cart)= 0.00006099 RMS(Int)= 0.00001759 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001759 ClnCor: largest displacement from symmetrization is 2.47D-11 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63069 -0.00201 -0.00262 -0.00252 -0.00514 2.62555 R2 2.54231 -0.00794 -0.00640 -0.01446 -0.02084 2.52147 R3 2.04512 0.00216 -0.00063 0.00711 0.00648 2.05160 R4 2.61903 0.00271 -0.00312 0.01061 0.00746 2.62649 R5 2.04943 -0.00077 -0.00044 -0.00184 -0.00229 2.04714 R6 2.61903 0.00271 -0.00312 0.01061 0.00746 2.62649 R7 2.04779 -0.00009 -0.00051 0.00027 -0.00025 2.04754 R8 2.63069 -0.00201 -0.00262 -0.00252 -0.00514 2.62555 R9 2.04943 -0.00077 -0.00044 -0.00184 -0.00229 2.04714 R10 2.54231 -0.00794 -0.00640 -0.01446 -0.02084 2.52147 R11 2.04512 0.00216 -0.00063 0.00711 0.00648 2.05160 A1 2.15945 -0.00029 0.00278 -0.00578 -0.00297 2.15647 A2 2.10428 -0.00028 0.00042 -0.00246 -0.00205 2.10222 A3 2.01946 0.00056 -0.00321 0.00824 0.00503 2.02449 A4 2.07665 -0.00230 -0.00076 -0.00763 -0.00841 2.06824 A5 2.10302 -0.00026 0.00037 -0.00534 -0.00496 2.09806 A6 2.10352 0.00256 0.00039 0.01297 0.01337 2.11689 A7 2.06340 0.00013 -0.00133 0.00623 0.00485 2.06825 A8 2.10989 -0.00007 0.00066 -0.00312 -0.00243 2.10747 A9 2.10989 -0.00007 0.00066 -0.00312 -0.00243 2.10747 A10 2.07665 -0.00230 -0.00076 -0.00763 -0.00841 2.06824 A11 2.10352 0.00256 0.00039 0.01297 0.01337 2.11689 A12 2.10302 -0.00026 0.00037 -0.00534 -0.00496 2.09806 A13 2.15945 -0.00029 0.00278 -0.00578 -0.00297 2.15647 A14 2.10428 -0.00028 0.00042 -0.00246 -0.00205 2.10222 A15 2.01946 0.00056 -0.00321 0.00824 0.00503 2.02449 A16 2.03077 0.00503 -0.00272 0.02058 0.01793 2.04869 D1 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D2 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D7 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D8 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D12 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 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 Item Value Threshold Converged? Maximum Force 0.007941 0.000450 NO RMS Force 0.002111 0.000300 NO Maximum Displacement 0.036585 0.001800 NO RMS Displacement 0.008301 0.001200 NO Predicted change in Energy=-3.235578D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.093655 -0.000000 0.033185 2 6 0 0.039167 -0.000000 1.421497 3 6 0 1.233653 0.000000 2.132110 4 6 0 2.428140 0.000000 1.421497 5 6 0 2.373652 0.000000 0.033185 6 7 0 1.233653 -0.000000 -0.660197 7 1 0 3.287284 0.000000 -0.553270 8 1 0 3.384971 0.000000 1.929445 9 1 0 1.233653 0.000000 3.215622 10 1 0 -0.917664 -0.000000 1.929445 11 1 0 -0.819978 -0.000000 -0.553270 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389381 0.000000 3 C 2.388531 1.389881 0.000000 4 C 2.716106 2.388973 1.389881 0.000000 5 C 2.279997 2.716106 2.388531 1.389381 0.000000 6 N 1.334307 2.400052 2.792307 2.400052 1.334307 7 H 3.247029 3.801312 3.380631 2.153563 1.085658 8 H 3.798494 3.384142 2.160842 1.083299 2.149085 9 H 3.380458 2.155384 1.083511 2.155384 3.380458 10 H 2.149085 1.083299 2.160842 3.384142 3.798494 11 H 1.085658 2.153563 3.380631 3.801312 3.247029 6 7 8 9 10 6 N 0.000000 7 H 2.056413 0.000000 8 H 3.366661 2.484635 0.000000 9 H 3.875818 4.292079 2.506475 0.000000 10 H 3.366661 4.883181 4.302635 2.506475 0.000000 11 H 2.056413 4.107262 4.883181 4.292079 2.484635 11 11 H 0.000000 Stoichiometry C5H5N Framework group C2V[C2(HCN),SGV(C4H4)] Deg. of freedom 10 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.139999 0.719087 2 6 0 0.000000 1.194486 -0.669225 3 6 0 0.000000 0.000000 -1.379838 4 6 0 -0.000000 -1.194486 -0.669225 5 6 0 -0.000000 -1.139999 0.719087 6 7 0 -0.000000 0.000000 1.412469 7 1 0 -0.000000 -2.053631 1.305542 8 1 0 -0.000000 -2.151317 -1.177172 9 1 0 0.000000 0.000000 -2.463349 10 1 0 0.000000 2.151317 -1.177172 11 1 0 0.000000 2.053631 1.305542 --------------------------------------------------------------------- Rotational constants (GHZ): 6.0696682 5.8610514 2.9817679 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 86 symmetry adapted cartesian basis functions of A1 symmetry. There are 22 symmetry adapted cartesian basis functions of A2 symmetry. There are 31 symmetry adapted cartesian basis functions of B1 symmetry. There are 65 symmetry adapted cartesian basis functions of B2 symmetry. There are 78 symmetry adapted basis functions of A1 symmetry. There are 22 symmetry adapted basis functions of A2 symmetry. There are 31 symmetry adapted basis functions of B1 symmetry. There are 61 symmetry adapted basis functions of B2 symmetry. 192 basis functions, 292 primitive gaussians, 204 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 206.6221055153 Hartrees. NAtoms= 11 NActive= 11 NUniq= 7 SFac= 2.47D+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= 192 RedAO= T EigKep= 1.90D-05 NBF= 78 22 31 61 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 78 22 31 61 Initial guess from the checkpoint file: "/scratch/webmo-1704971/104202/Gau-405872.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (B2) (A1) (A1) (B2) (A1) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (B1) (A2) (A1) Virtual (B1) (A2) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (B1) (A2) (A1) (B2) (B1) (B2) (A2) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (B1) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (A1) (B1) (A2) (B2) (B1) (A1) (A2) (A1) (B2) (B1) (A1) (B2) (A2) (A1) (B2) (A1) (A1) (A2) (B2) (B1) (B2) (A1) (B2) (A1) (A1) (B1) (A2) (B1) (B2) (A1) (A1) (B2) (A2) (A1) (B2) (B1) (B1) (A1) (A1) (A2) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (B2) (A1) (B1) (A2) (A2) (A1) (B1) (B2) (A1) (A2) (B2) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (A1) (B2) (B2) (A1) (A2) (B1) (A2) (B2) (B1) (B2) (A2) (A1) (B1) (B2) (A1) (B2) (B1) (A1) (A2) (B1) (A1) (A2) (B2) (A1) (A1) (B2) (A1) (A2) (B1) (B1) (A2) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B1) (B2) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) ExpMin= 4.38D-02 ExpMax= 6.29D+03 ExpMxC= 9.49D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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) = -248.357935152 A.U. after 9 cycles NFock= 9 Conv=0.68D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000259160 -0.000000000 -0.001456664 2 6 0.000160098 -0.000000000 0.001896339 3 6 -0.000000000 0.000000000 -0.000671410 4 6 -0.000160098 -0.000000000 0.001896339 5 6 0.000259160 -0.000000000 -0.001456664 6 7 -0.000000000 0.000000000 -0.000610110 7 1 0.000317056 0.000000000 0.000111633 8 1 -0.000155379 0.000000000 0.000035219 9 1 -0.000000000 -0.000000000 0.000108464 10 1 0.000155379 0.000000000 0.000035219 11 1 -0.000317056 0.000000000 0.000111633 ------------------------------------------------------------------- Cartesian Forces: Max 0.001896339 RMS 0.000621169 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001651339 RMS 0.000403518 Search for a local minimum. Step number 3 out of a maximum of 57 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -2.91D-04 DEPred=-3.24D-04 R= 8.98D-01 TightC=F SS= 1.41D+00 RLast= 4.59D-02 DXNew= 8.4853D-01 1.3777D-01 Trust test= 8.98D-01 RLast= 4.59D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01455 0.01624 0.01653 0.01716 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.15805 0.16000 Eigenvalues --- 0.16000 0.16000 0.16253 0.21833 0.22000 Eigenvalues --- 0.23905 0.34169 0.34813 0.34813 0.34816 Eigenvalues --- 0.34850 0.38015 0.38453 0.41790 0.41790 Eigenvalues --- 0.43762 0.50289 RFO step: Lambda=-1.23510687D-05 EMin= 1.45469487D-02 Quartic linear search produced a step of -0.07926. Iteration 1 RMS(Cart)= 0.00118093 RMS(Int)= 0.00000130 Iteration 2 RMS(Cart)= 0.00000072 RMS(Int)= 0.00000106 ClnCor: largest displacement from symmetrization is 2.57D-11 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62555 0.00165 0.00041 0.00304 0.00344 2.62899 R2 2.52147 0.00071 0.00165 -0.00054 0.00111 2.52258 R3 2.05160 0.00021 -0.00051 0.00111 0.00060 2.05220 R4 2.62649 -0.00047 -0.00059 -0.00056 -0.00115 2.62535 R5 2.04714 -0.00012 0.00018 -0.00055 -0.00037 2.04677 R6 2.62649 -0.00047 -0.00059 -0.00056 -0.00115 2.62535 R7 2.04754 0.00011 0.00002 0.00024 0.00026 2.04780 R8 2.62555 0.00165 0.00041 0.00304 0.00344 2.62899 R9 2.04714 -0.00012 0.00018 -0.00055 -0.00037 2.04677 R10 2.52147 0.00071 0.00165 -0.00054 0.00111 2.52258 R11 2.05160 0.00021 -0.00051 0.00111 0.00060 2.05220 A1 2.15647 -0.00013 0.00024 -0.00045 -0.00022 2.15625 A2 2.10222 -0.00021 0.00016 -0.00148 -0.00132 2.10091 A3 2.02449 0.00034 -0.00040 0.00193 0.00154 2.02602 A4 2.06824 0.00013 0.00067 -0.00055 0.00012 2.06836 A5 2.09806 0.00004 0.00039 0.00002 0.00041 2.09847 A6 2.11689 -0.00017 -0.00106 0.00053 -0.00053 2.11636 A7 2.06825 0.00028 -0.00038 0.00110 0.00072 2.06897 A8 2.10747 -0.00014 0.00019 -0.00055 -0.00036 2.10711 A9 2.10747 -0.00014 0.00019 -0.00055 -0.00036 2.10711 A10 2.06824 0.00013 0.00067 -0.00055 0.00012 2.06836 A11 2.11689 -0.00017 -0.00106 0.00053 -0.00053 2.11636 A12 2.09806 0.00004 0.00039 0.00002 0.00041 2.09847 A13 2.15647 -0.00013 0.00024 -0.00045 -0.00022 2.15625 A14 2.10222 -0.00021 0.00016 -0.00148 -0.00132 2.10091 A15 2.02449 0.00034 -0.00040 0.00193 0.00154 2.02602 A16 2.04869 -0.00028 -0.00142 0.00091 -0.00051 2.04818 D1 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D2 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D7 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D8 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D12 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 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 Item Value Threshold Converged? Maximum Force 0.001651 0.000450 NO RMS Force 0.000404 0.000300 NO Maximum Displacement 0.003463 0.001800 NO RMS Displacement 0.001181 0.001200 YES Predicted change in Energy=-8.369476D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.093333 -0.000000 0.031949 2 6 0 0.039435 -0.000000 1.422108 3 6 0 1.233653 0.000000 2.131983 4 6 0 2.427871 0.000000 1.422108 5 6 0 2.373974 0.000000 0.031949 6 7 0 1.233653 -0.000000 -0.662029 7 1 0 3.288923 0.000000 -0.553039 8 1 0 3.384078 0.000000 1.930814 9 1 0 1.233653 0.000000 3.215631 10 1 0 -0.916772 -0.000000 1.930814 11 1 0 -0.821617 -0.000000 -0.553039 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391203 0.000000 3 C 2.389659 1.389273 0.000000 4 C 2.717096 2.388436 1.389273 0.000000 5 C 2.280641 2.717096 2.389659 1.391203 0.000000 6 N 1.334892 2.402038 2.794012 2.402038 1.334892 7 H 3.248693 3.802680 3.381342 2.154673 1.085976 8 H 3.799301 3.383108 2.159814 1.083103 2.150813 9 H 3.381739 2.154734 1.083648 2.154734 3.381739 10 H 2.150813 1.083103 2.159814 3.383108 3.799301 11 H 1.085976 2.154673 3.381342 3.802680 3.248693 6 7 8 9 10 6 N 0.000000 7 H 2.058158 0.000000 8 H 3.368555 2.485675 0.000000 9 H 3.877660 4.292668 2.505011 0.000000 10 H 3.368555 4.884403 4.300850 2.505011 0.000000 11 H 2.058158 4.110540 4.884403 4.292668 2.485675 11 11 H 0.000000 Stoichiometry C5H5N Framework group C2V[C2(HCN),SGV(C4H4)] Deg. of freedom 10 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.140321 0.719897 2 6 0 0.000000 1.194218 -0.670261 3 6 0 -0.000000 0.000000 -1.380136 4 6 0 -0.000000 -1.194218 -0.670261 5 6 0 -0.000000 -1.140321 0.719897 6 7 0 0.000000 0.000000 1.413876 7 1 0 -0.000000 -2.055270 1.304885 8 1 0 -0.000000 -2.150425 -1.178967 9 1 0 -0.000000 0.000000 -2.463784 10 1 0 0.000000 2.150425 -1.178967 11 1 0 0.000000 2.055270 1.304885 --------------------------------------------------------------------- Rotational constants (GHZ): 6.0690800 5.8519709 2.9792742 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 86 symmetry adapted cartesian basis functions of A1 symmetry. There are 22 symmetry adapted cartesian basis functions of A2 symmetry. There are 31 symmetry adapted cartesian basis functions of B1 symmetry. There are 65 symmetry adapted cartesian basis functions of B2 symmetry. There are 78 symmetry adapted basis functions of A1 symmetry. There are 22 symmetry adapted basis functions of A2 symmetry. There are 31 symmetry adapted basis functions of B1 symmetry. There are 61 symmetry adapted basis functions of B2 symmetry. 192 basis functions, 292 primitive gaussians, 204 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 206.5402608945 Hartrees. NAtoms= 11 NActive= 11 NUniq= 7 SFac= 2.47D+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= 192 RedAO= T EigKep= 1.91D-05 NBF= 78 22 31 61 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 78 22 31 61 Initial guess from the checkpoint file: "/scratch/webmo-1704971/104202/Gau-405872.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (B2) (A1) (A1) (B2) (A1) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (B1) (A2) (A1) Virtual (B1) (A2) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (B1) (A2) (A1) (B2) (B1) (B2) (A2) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (B1) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (A1) (B1) (A2) (B2) (B1) (A1) (A2) (A1) (B2) (B1) (A1) (B2) (A2) (A1) (B2) (A1) (A1) (A2) (B2) (B1) (B2) (A1) (B2) (A1) (A1) (B1) (A2) (B1) (B2) (A1) (A1) (B2) (A2) (A1) (B2) (B1) (B1) (A1) (A1) (B2) (A2) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (B2) (A1) (B1) (A2) (A2) (A1) (B1) (B2) (A1) (A2) (B2) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B1) (A1) (B2) (B2) (A1) (A2) (B1) (A2) (B2) (B1) (B2) (A2) (A1) (B1) (B2) (A1) (B2) (B1) (A1) (A2) (B1) (A1) (A2) (B2) (A1) (A1) (B2) (A2) (A1) (B1) (B1) (A2) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -248.357944140 A.U. after 8 cycles NFock= 8 Conv=0.34D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000031980 -0.000000000 -0.000221041 2 6 0.000002101 -0.000000000 0.000176218 3 6 0.000000000 0.000000000 -0.000192862 4 6 -0.000002101 -0.000000000 0.000176218 5 6 0.000031980 -0.000000000 -0.000221041 6 7 -0.000000000 0.000000000 0.000076255 7 1 0.000007998 0.000000000 0.000096733 8 1 0.000006173 0.000000000 -0.000017133 9 1 0.000000000 -0.000000000 0.000047052 10 1 -0.000006173 0.000000000 -0.000017133 11 1 -0.000007998 0.000000000 0.000096733 ------------------------------------------------------------------- Cartesian Forces: Max 0.000221041 RMS 0.000082867 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000103747 RMS 0.000039227 Search for a local minimum. Step number 4 out of a maximum of 57 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= -8.99D-06 DEPred=-8.37D-06 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 6.33D-03 DXNew= 8.4853D-01 1.8998D-02 Trust test= 1.07D+00 RLast= 6.33D-03 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.01455 0.01623 0.01653 0.01716 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.14776 0.16000 Eigenvalues --- 0.16000 0.16000 0.16176 0.21667 0.22000 Eigenvalues --- 0.23676 0.34551 0.34786 0.34813 0.34813 Eigenvalues --- 0.34849 0.38015 0.38555 0.41790 0.41790 Eigenvalues --- 0.43802 0.50607 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 RFO step: Lambda=-3.57302392D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.13746 -0.13746 Iteration 1 RMS(Cart)= 0.00023991 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 2.54D-11 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62899 0.00009 0.00047 -0.00023 0.00025 2.62924 R2 2.52258 0.00003 0.00015 -0.00014 0.00001 2.52259 R3 2.05220 -0.00005 0.00008 -0.00020 -0.00012 2.05207 R4 2.62535 -0.00005 -0.00016 -0.00001 -0.00017 2.62518 R5 2.04677 -0.00000 -0.00005 0.00003 -0.00002 2.04675 R6 2.62535 -0.00005 -0.00016 -0.00001 -0.00017 2.62518 R7 2.04780 0.00005 0.00004 0.00011 0.00015 2.04794 R8 2.62899 0.00009 0.00047 -0.00023 0.00025 2.62924 R9 2.04677 -0.00000 -0.00005 0.00003 -0.00002 2.04675 R10 2.52258 0.00003 0.00015 -0.00014 0.00001 2.52259 R11 2.05220 -0.00005 0.00008 -0.00020 -0.00012 2.05207 A1 2.15625 -0.00003 -0.00003 -0.00009 -0.00012 2.15613 A2 2.10091 -0.00007 -0.00018 -0.00037 -0.00055 2.10036 A3 2.02602 0.00010 0.00021 0.00046 0.00067 2.02669 A4 2.06836 -0.00002 0.00002 -0.00014 -0.00012 2.06823 A5 2.09847 -0.00001 0.00006 -0.00014 -0.00008 2.09839 A6 2.11636 0.00003 -0.00007 0.00028 0.00020 2.11656 A7 2.06897 0.00007 0.00010 0.00021 0.00030 2.06927 A8 2.10711 -0.00003 -0.00005 -0.00010 -0.00015 2.10696 A9 2.10711 -0.00003 -0.00005 -0.00010 -0.00015 2.10696 A10 2.06836 -0.00002 0.00002 -0.00014 -0.00012 2.06823 A11 2.11636 0.00003 -0.00007 0.00028 0.00020 2.11656 A12 2.09847 -0.00001 0.00006 -0.00014 -0.00008 2.09839 A13 2.15625 -0.00003 -0.00003 -0.00009 -0.00012 2.15613 A14 2.10091 -0.00007 -0.00018 -0.00037 -0.00055 2.10036 A15 2.02602 0.00010 0.00021 0.00046 0.00067 2.02669 A16 2.04818 0.00003 -0.00007 0.00025 0.00018 2.04836 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D2 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D7 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D8 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D12 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 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 Item Value Threshold Converged? Maximum Force 0.000104 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.000805 0.001800 YES RMS Displacement 0.000240 0.001200 YES Predicted change in Energy=-1.786517D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3912 -DE/DX = 0.0001 ! ! R2 R(1,6) 1.3349 -DE/DX = 0.0 ! ! R3 R(1,11) 1.086 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3893 -DE/DX = -0.0001 ! ! R5 R(2,10) 1.0831 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3893 -DE/DX = -0.0001 ! ! R7 R(3,9) 1.0836 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3912 -DE/DX = 0.0001 ! ! R9 R(4,8) 1.0831 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3349 -DE/DX = 0.0 ! ! R11 R(5,7) 1.086 -DE/DX = 0.0 ! ! A1 A(2,1,6) 123.5442 -DE/DX = 0.0 ! ! A2 A(2,1,11) 120.3732 -DE/DX = -0.0001 ! ! A3 A(6,1,11) 116.0826 -DE/DX = 0.0001 ! ! A4 A(1,2,3) 118.5081 -DE/DX = 0.0 ! ! A5 A(1,2,10) 120.2334 -DE/DX = 0.0 ! ! A6 A(3,2,10) 121.2585 -DE/DX = 0.0 ! ! A7 A(2,3,4) 118.5433 -DE/DX = 0.0001 ! ! A8 A(2,3,9) 120.7284 -DE/DX = 0.0 ! ! A9 A(4,3,9) 120.7284 -DE/DX = 0.0 ! ! A10 A(3,4,5) 118.5081 -DE/DX = 0.0 ! ! A11 A(3,4,8) 121.2585 -DE/DX = 0.0 ! ! A12 A(5,4,8) 120.2334 -DE/DX = 0.0 ! ! A13 A(4,5,6) 123.5442 -DE/DX = 0.0 ! ! A14 A(4,5,7) 120.3732 -DE/DX = -0.0001 ! ! A15 A(6,5,7) 116.0826 -DE/DX = 0.0001 ! ! A16 A(1,6,5) 117.3521 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,10) 180.0 -DE/DX = 0.0 ! ! D3 D(11,1,2,3) 180.0 -DE/DX = 0.0 ! ! D4 D(11,1,2,10) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0 -DE/DX = 0.0 ! ! D6 D(11,1,6,5) 180.0 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D8 D(1,2,3,9) 180.0 -DE/DX = 0.0 ! ! D9 D(10,2,3,4) 180.0 -DE/DX = 0.0 ! ! D10 D(10,2,3,9) 0.0 -DE/DX = 0.0 ! ! D11 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D12 D(2,3,4,8) 180.0 -DE/DX = 0.0 ! ! D13 D(9,3,4,5) 180.0 -DE/DX = 0.0 ! ! D14 D(9,3,4,8) 0.0 -DE/DX = 0.0 ! ! D15 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D16 D(3,4,5,7) 180.0 -DE/DX = 0.0 ! ! D17 D(8,4,5,6) 180.0 -DE/DX = 0.0 ! ! D18 D(8,4,5,7) 0.0 -DE/DX = 0.0 ! ! D19 D(4,5,6,1) 0.0 -DE/DX = 0.0 ! ! D20 D(7,5,6,1) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.093333 -0.000000 0.031949 2 6 0 0.039435 -0.000000 1.422108 3 6 0 1.233653 0.000000 2.131983 4 6 0 2.427871 0.000000 1.422108 5 6 0 2.373974 0.000000 0.031949 6 7 0 1.233653 -0.000000 -0.662029 7 1 0 3.288923 0.000000 -0.553039 8 1 0 3.384078 0.000000 1.930814 9 1 0 1.233653 0.000000 3.215631 10 1 0 -0.916772 -0.000000 1.930814 11 1 0 -0.821617 -0.000000 -0.553039 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391203 0.000000 3 C 2.389659 1.389273 0.000000 4 C 2.717096 2.388436 1.389273 0.000000 5 C 2.280641 2.717096 2.389659 1.391203 0.000000 6 N 1.334892 2.402038 2.794012 2.402038 1.334892 7 H 3.248693 3.802680 3.381342 2.154673 1.085976 8 H 3.799301 3.383108 2.159814 1.083103 2.150813 9 H 3.381739 2.154734 1.083648 2.154734 3.381739 10 H 2.150813 1.083103 2.159814 3.383108 3.799301 11 H 1.085976 2.154673 3.381342 3.802680 3.248693 6 7 8 9 10 6 N 0.000000 7 H 2.058158 0.000000 8 H 3.368555 2.485675 0.000000 9 H 3.877660 4.292668 2.505011 0.000000 10 H 3.368555 4.884403 4.300850 2.505011 0.000000 11 H 2.058158 4.110540 4.884403 4.292668 2.485675 11 11 H 0.000000 Stoichiometry C5H5N Framework group C2V[C2(HCN),SGV(C4H4)] Deg. of freedom 10 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.140321 0.719897 2 6 0 0.000000 1.194218 -0.670261 3 6 0 0.000000 0.000000 -1.380136 4 6 0 -0.000000 -1.194218 -0.670261 5 6 0 -0.000000 -1.140321 0.719897 6 7 0 0.000000 0.000000 1.413876 7 1 0 0.000000 -2.055270 1.304885 8 1 0 0.000000 -2.150425 -1.178967 9 1 0 0.000000 0.000000 -2.463784 10 1 0 0.000000 2.150425 -1.178967 11 1 0 0.000000 2.055270 1.304885 --------------------------------------------------------------------- Rotational constants (GHZ): 6.0690800 5.8519709 2.9792742 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A1) (B2) (A1) (A1) (B2) (A1) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (B1) (A2) (A1) Virtual (B1) (A2) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (B1) (A2) (A1) (B2) (B1) (B2) (A2) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (B1) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (A1) (B1) (A2) (B2) (B1) (A1) (A2) (A1) (B2) (B1) (A1) (B2) (A2) (A1) (B2) (A1) (A1) (A2) (B2) (B1) (B2) (A1) (B2) (A1) (A1) (B1) (A2) (B1) (B2) (A1) (A1) (B2) (A2) (A1) (B2) (B1) (B1) (A1) (A1) (B2) (A2) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (B2) (A1) (B1) (A2) (A2) (A1) (B1) (B2) (A1) (A2) (B2) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B1) (A1) (B2) (B2) (A1) (A2) (B1) (A2) (B2) (B1) (B2) (A2) (A1) (B1) (B2) (A1) (B2) (B1) (A1) (A2) (B1) (A1) (A2) (B2) (A1) (A1) (A2) (B2) (A1) (B1) (B1) (A2) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -14.31484 -10.21167 -10.21166 -10.19836 -10.18842 Alpha occ. eigenvalues -- -10.18839 -0.95134 -0.81451 -0.77089 -0.63917 Alpha occ. eigenvalues -- -0.63739 -0.53857 -0.49161 -0.47842 -0.43844 Alpha occ. eigenvalues -- -0.41386 -0.40781 -0.37408 -0.29862 -0.27376 Alpha occ. eigenvalues -- -0.26561 Alpha virt. eigenvalues -- -0.04075 -0.02745 0.00040 0.01957 0.02719 Alpha virt. eigenvalues -- 0.04648 0.05069 0.05400 0.06187 0.08499 Alpha virt. eigenvalues -- 0.08520 0.09423 0.09720 0.11778 0.13587 Alpha virt. eigenvalues -- 0.13880 0.13891 0.14472 0.14916 0.15692 Alpha virt. eigenvalues -- 0.16582 0.19426 0.19940 0.20165 0.20721 Alpha virt. eigenvalues -- 0.20893 0.22391 0.23179 0.24367 0.24932 Alpha virt. eigenvalues -- 0.27507 0.29647 0.30503 0.31564 0.31643 Alpha virt. eigenvalues -- 0.32608 0.42716 0.45312 0.47527 0.47950 Alpha virt. eigenvalues -- 0.50278 0.50822 0.52205 0.52613 0.54423 Alpha virt. eigenvalues -- 0.55863 0.56507 0.60007 0.60946 0.61224 Alpha virt. eigenvalues -- 0.61886 0.62331 0.63332 0.64986 0.68451 Alpha virt. eigenvalues -- 0.72360 0.73087 0.75779 0.76929 0.78181 Alpha virt. eigenvalues -- 0.78243 0.80172 0.80354 0.80897 0.82272 Alpha virt. eigenvalues -- 0.84611 0.85395 0.87202 0.91449 0.91680 Alpha virt. eigenvalues -- 0.92687 0.99067 1.04618 1.12944 1.13791 Alpha virt. eigenvalues -- 1.15903 1.17552 1.25049 1.27869 1.31600 Alpha virt. eigenvalues -- 1.31623 1.31649 1.34046 1.35869 1.40634 Alpha virt. eigenvalues -- 1.40647 1.46030 1.47117 1.48995 1.49408 Alpha virt. eigenvalues -- 1.52340 1.58723 1.61213 1.64200 1.71511 Alpha virt. eigenvalues -- 1.81191 1.84025 1.87820 1.92058 1.96859 Alpha virt. eigenvalues -- 2.00695 2.14857 2.15367 2.21907 2.36438 Alpha virt. eigenvalues -- 2.38373 2.48221 2.49126 2.64277 2.65579 Alpha virt. eigenvalues -- 2.68809 2.68940 2.73657 2.74300 2.78936 Alpha virt. eigenvalues -- 2.80446 2.81066 2.81298 2.83012 2.99257 Alpha virt. eigenvalues -- 3.00792 3.05726 3.09019 3.09054 3.11093 Alpha virt. eigenvalues -- 3.18478 3.19860 3.25651 3.26081 3.26511 Alpha virt. eigenvalues -- 3.27178 3.33101 3.40110 3.40986 3.41415 Alpha virt. eigenvalues -- 3.51006 3.53929 3.56076 3.56097 3.56330 Alpha virt. eigenvalues -- 3.57736 3.58595 3.66285 3.67482 3.68620 Alpha virt. eigenvalues -- 3.74318 3.78143 3.79063 3.84430 3.88659 Alpha virt. eigenvalues -- 3.95486 3.95555 3.96912 3.99906 4.42402 Alpha virt. eigenvalues -- 4.53312 4.55488 4.83099 4.96763 5.00819 Alpha virt. eigenvalues -- 5.06644 5.14036 5.23432 5.62138 5.64461 Alpha virt. eigenvalues -- 23.73681 23.99958 24.00330 24.03943 24.08742 Alpha virt. eigenvalues -- 35.65898 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.041186 0.328221 0.037173 -0.202725 0.120656 0.272555 2 C 0.328221 4.942460 0.466993 0.055668 -0.202725 0.127746 3 C 0.037173 0.466993 4.834712 0.466993 0.037173 -0.093273 4 C -0.202725 0.055668 0.466993 4.942460 0.328221 0.127746 5 C 0.120656 -0.202725 0.037173 0.328221 5.041186 0.272555 6 N 0.272555 0.127746 -0.093273 0.127746 0.272555 6.737244 7 H 0.015629 -0.005074 0.018937 -0.089473 0.449848 -0.076083 8 H 0.001997 0.017219 -0.047437 0.407350 -0.044507 0.002560 9 H 0.005141 -0.038807 0.404327 -0.038807 0.005141 0.000395 10 H -0.044507 0.407350 -0.047437 0.017219 0.001997 0.002560 11 H 0.449848 -0.089473 0.018937 -0.005074 0.015629 -0.076083 7 8 9 10 11 1 C 0.015629 0.001997 0.005141 -0.044507 0.449848 2 C -0.005074 0.017219 -0.038807 0.407350 -0.089473 3 C 0.018937 -0.047437 0.404327 -0.047437 0.018937 4 C -0.089473 0.407350 -0.038807 0.017219 -0.005074 5 C 0.449848 -0.044507 0.005141 0.001997 0.015629 6 N -0.076083 0.002560 0.000395 0.002560 -0.076083 7 H 0.593571 -0.003007 -0.000391 0.000140 -0.000053 8 H -0.003007 0.581130 -0.005960 -0.000308 0.000140 9 H -0.000391 -0.005960 0.584343 -0.005960 -0.000391 10 H 0.000140 -0.000308 -0.005960 0.581130 -0.003007 11 H -0.000053 0.000140 -0.000391 -0.003007 0.593571 Mulliken charges: 1 1 C -0.025174 2 C -0.009579 3 C -0.097098 4 C -0.009579 5 C -0.025174 6 N -0.297921 7 H 0.095954 8 H 0.090822 9 H 0.090970 10 H 0.090822 11 H 0.095954 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.070781 2 C 0.081244 3 C -0.006128 4 C 0.081244 5 C 0.070781 6 N -0.297921 Electronic spatial extent (au): = 433.7904 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= 0.0000 Z= -2.3116 Tot= 2.3116 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.1676 YY= -29.6212 ZZ= -36.7832 XY= 0.0000 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.3103 YY= 5.2361 ZZ= -1.9258 XY= 0.0000 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0000 ZZZ= -16.0492 XYY= 0.0000 XXY= 0.0000 XXZ= 1.2494 XZZ= 0.0000 YZZ= 0.0000 YYZ= 1.9743 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -44.6081 YYYY= -255.1203 ZZZZ= -290.4384 XXXY= -0.0000 XXXZ= -0.0000 YYYX= -0.0000 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -59.7565 XXZZ= -58.2821 YYZZ= -81.6509 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= -0.0000 N-N= 2.065402608945D+02 E-N=-9.899849974689D+02 KE= 2.473167665547D+02 Symmetry A1 KE= 1.613324057105D+02 Symmetry A2 KE= 2.280536197187D+00 Symmetry B1 KE= 4.718656747957D+00 Symmetry B2 KE= 7.898516789901D+01 B after Tr= -0.000000 0.000000 -0.025784 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 N,1,B5,2,A4,3,D3,0 H,5,B6,4,A5,3,D4,0 H,4,B7,3,A6,2,D5,0 H,3,B8,2,A7,1,D6,0 H,2,B9,1,A8,6,D7,0 H,1,B10,2,A9,3,D8,0 Variables: B1=1.39120312 B2=1.38927281 B3=1.38927281 B4=1.39120312 B5=1.33489225 B6=1.08597562 B7=1.08310339 B8=1.08364753 B9=1.08310339 B10=1.08597562 A1=118.50808939 A2=118.54325451 A3=118.50808939 A4=123.54422154 A5=120.37321133 A6=121.25847149 A7=120.72837275 A8=120.23343912 A9=120.37321133 D1=0. D2=0. D3=0. D4=180. D5=180. D6=180. D7=180. D8=180. Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FOpt\RB3LYP\6-311+G(2d,p)\C5H5N1\BESSELMAN\07-Feb -2024\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity\\C5H5N pyri dine\\0,1\C,0.0933325633,0.,0.0319494176\C,0.039435188,0.,1.4221081147 \C,1.2336531877,0.,2.1319829703\C,2.4278711874,0.,1.4221081147\C,2.373 9738121,0.,0.0319494176\N,1.2336531877,0.,-0.6620291044\H,3.2889230031 ,0.,-0.5530386421\H,3.3840779381,0.,1.9308139247\H,1.2336531877,0.,3.2 156305042\H,-0.9167715628,0.,1.9308139247\H,-0.8216166277,0.,-0.553038 6421\\Version=ES64L-G16RevC.01\State=1-A1\HF=-248.3579441\RMSD=3.426e- 09\RMSF=8.287e-05\Dipole=0.,0.,0.9094401\Quadrupole=3.8929125,-2.46109 82,-1.4318143,0.,0.,0.\PG=C02V [C2(H1C1N1),SGV(C4H4)]\\@ The archive entry for this job was punched. THERE ARE PEOPLE SO ADDICTED TO EXAGERATING THEY CAN'T TELL THE TRUTH WITHOUT LYING. -- FORTUNE COOKIE Job cpu time: 0 days 0 hours 2 minutes 21.2 seconds. Elapsed time: 0 days 0 hours 2 minutes 21.6 seconds. File lengths (MBytes): RWF= 25 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 16 at Wed Feb 7 13:25:26 2024. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-1704971/104202/Gau-405872.chk" -------------- C5H5N pyridine -------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.0933325633,0.,0.0319494176 C,0,0.039435188,0.,1.4221081147 C,0,1.2336531877,0.,2.1319829703 C,0,2.4278711874,0.,1.4221081147 C,0,2.3739738121,0.,0.0319494176 N,0,1.2336531877,0.,-0.6620291044 H,0,3.2889230031,0.,-0.5530386421 H,0,3.3840779381,0.,1.9308139247 H,0,1.2336531877,0.,3.2156305042 H,0,-0.9167715628,0.,1.9308139247 H,0,-0.8216166277,0.,-0.5530386421 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3912 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3349 calculate D2E/DX2 analytically ! ! R3 R(1,11) 1.086 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3893 calculate D2E/DX2 analytically ! ! R5 R(2,10) 1.0831 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3893 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.0836 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3912 calculate D2E/DX2 analytically ! ! R9 R(4,8) 1.0831 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3349 calculate D2E/DX2 analytically ! ! R11 R(5,7) 1.086 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 123.5442 calculate D2E/DX2 analytically ! ! A2 A(2,1,11) 120.3732 calculate D2E/DX2 analytically ! ! A3 A(6,1,11) 116.0826 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 118.5081 calculate D2E/DX2 analytically ! ! A5 A(1,2,10) 120.2334 calculate D2E/DX2 analytically ! ! A6 A(3,2,10) 121.2585 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 118.5433 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 120.7284 calculate D2E/DX2 analytically ! ! A9 A(4,3,9) 120.7284 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 118.5081 calculate D2E/DX2 analytically ! ! A11 A(3,4,8) 121.2585 calculate D2E/DX2 analytically ! ! A12 A(5,4,8) 120.2334 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 123.5442 calculate D2E/DX2 analytically ! ! A14 A(4,5,7) 120.3732 calculate D2E/DX2 analytically ! ! A15 A(6,5,7) 116.0826 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 117.3521 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,10) 180.0 calculate D2E/DX2 analytically ! ! D3 D(11,1,2,3) 180.0 calculate D2E/DX2 analytically ! ! D4 D(11,1,2,10) 0.0 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.0 calculate D2E/DX2 analytically ! ! D6 D(11,1,6,5) 180.0 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,4) 0.0 calculate D2E/DX2 analytically ! ! D8 D(1,2,3,9) 180.0 calculate D2E/DX2 analytically ! ! D9 D(10,2,3,4) 180.0 calculate D2E/DX2 analytically ! ! D10 D(10,2,3,9) 0.0 calculate D2E/DX2 analytically ! ! D11 D(2,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D12 D(2,3,4,8) 180.0 calculate D2E/DX2 analytically ! ! D13 D(9,3,4,5) 180.0 calculate D2E/DX2 analytically ! ! D14 D(9,3,4,8) 0.0 calculate D2E/DX2 analytically ! ! D15 D(3,4,5,6) 0.0 calculate D2E/DX2 analytically ! ! D16 D(3,4,5,7) 180.0 calculate D2E/DX2 analytically ! ! D17 D(8,4,5,6) 180.0 calculate D2E/DX2 analytically ! ! D18 D(8,4,5,7) 0.0 calculate D2E/DX2 analytically ! ! D19 D(4,5,6,1) 0.0 calculate D2E/DX2 analytically ! ! D20 D(7,5,6,1) 180.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.093333 -0.000000 0.031949 2 6 0 0.039435 -0.000000 1.422108 3 6 0 1.233653 0.000000 2.131983 4 6 0 2.427871 0.000000 1.422108 5 6 0 2.373974 0.000000 0.031949 6 7 0 1.233653 -0.000000 -0.662029 7 1 0 3.288923 0.000000 -0.553039 8 1 0 3.384078 0.000000 1.930814 9 1 0 1.233653 0.000000 3.215631 10 1 0 -0.916772 -0.000000 1.930814 11 1 0 -0.821617 -0.000000 -0.553039 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391203 0.000000 3 C 2.389659 1.389273 0.000000 4 C 2.717096 2.388436 1.389273 0.000000 5 C 2.280641 2.717096 2.389659 1.391203 0.000000 6 N 1.334892 2.402038 2.794012 2.402038 1.334892 7 H 3.248693 3.802680 3.381342 2.154673 1.085976 8 H 3.799301 3.383108 2.159814 1.083103 2.150813 9 H 3.381739 2.154734 1.083648 2.154734 3.381739 10 H 2.150813 1.083103 2.159814 3.383108 3.799301 11 H 1.085976 2.154673 3.381342 3.802680 3.248693 6 7 8 9 10 6 N 0.000000 7 H 2.058158 0.000000 8 H 3.368555 2.485675 0.000000 9 H 3.877660 4.292668 2.505011 0.000000 10 H 3.368555 4.884403 4.300850 2.505011 0.000000 11 H 2.058158 4.110540 4.884403 4.292668 2.485675 11 11 H 0.000000 Stoichiometry C5H5N Framework group C2V[C2(HCN),SGV(C4H4)] Deg. of freedom 10 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.140321 0.719897 2 6 0 -0.000000 1.194218 -0.670261 3 6 0 -0.000000 0.000000 -1.380136 4 6 0 -0.000000 -1.194218 -0.670261 5 6 0 -0.000000 -1.140321 0.719897 6 7 0 0.000000 0.000000 1.413876 7 1 0 0.000000 -2.055270 1.304885 8 1 0 -0.000000 -2.150425 -1.178967 9 1 0 -0.000000 0.000000 -2.463784 10 1 0 0.000000 2.150425 -1.178967 11 1 0 0.000000 2.055270 1.304885 --------------------------------------------------------------------- Rotational constants (GHZ): 6.0690800 5.8519709 2.9792742 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 86 symmetry adapted cartesian basis functions of A1 symmetry. There are 22 symmetry adapted cartesian basis functions of A2 symmetry. There are 31 symmetry adapted cartesian basis functions of B1 symmetry. There are 65 symmetry adapted cartesian basis functions of B2 symmetry. There are 78 symmetry adapted basis functions of A1 symmetry. There are 22 symmetry adapted basis functions of A2 symmetry. There are 31 symmetry adapted basis functions of B1 symmetry. There are 61 symmetry adapted basis functions of B2 symmetry. 192 basis functions, 292 primitive gaussians, 204 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 206.5402608945 Hartrees. NAtoms= 11 NActive= 11 NUniq= 7 SFac= 2.47D+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= 192 RedAO= T EigKep= 1.91D-05 NBF= 78 22 31 61 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 78 22 31 61 Initial guess from the checkpoint file: "/scratch/webmo-1704971/104202/Gau-405872.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (B2) (A1) (A1) (B2) (A1) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (B1) (A2) (A1) Virtual (B1) (A2) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (B1) (A2) (A1) (B2) (B1) (B2) (A2) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (B1) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (A1) (B1) (A2) (B2) (B1) (A1) (A2) (A1) (B2) (B1) (A1) (B2) (A2) (A1) (B2) (A1) (A1) (A2) (B2) (B1) (B2) (A1) (B2) (A1) (A1) (B1) (A2) (B1) (B2) (A1) (A1) (B2) (A2) (A1) (B2) (B1) (B1) (A1) (A1) (B2) (A2) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (B2) (A1) (B1) (A2) (A2) (A1) (B1) (B2) (A1) (A2) (B2) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B1) (A1) (B2) (B2) (A1) (A2) (B1) (A2) (B2) (B1) (B2) (A2) (A1) (B1) (B2) (A1) (B2) (B1) (A1) (A2) (B1) (A1) (A2) (B2) (A1) (A1) (A2) (B2) (A1) (B1) (B1) (A2) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -248.357944140 A.U. after 1 cycles NFock= 1 Conv=0.24D-08 -V/T= 2.0042 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 192 NBasis= 192 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 192 NOA= 21 NOB= 21 NVA= 171 NVB= 171 **** Warning!!: The largest alpha MO coefficient is 0.77030916D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 12 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=11111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 24 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 24. 24 vectors produced by pass 0 Test12= 1.50D-14 4.17D-09 XBig12= 9.00D+01 6.35D+00. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 1.50D-14 4.17D-09 XBig12= 3.11D+01 1.61D+00. 24 vectors produced by pass 2 Test12= 1.50D-14 4.17D-09 XBig12= 6.90D-01 1.30D-01. 24 vectors produced by pass 3 Test12= 1.50D-14 4.17D-09 XBig12= 7.69D-03 2.29D-02. 24 vectors produced by pass 4 Test12= 1.50D-14 4.17D-09 XBig12= 4.07D-05 1.54D-03. 23 vectors produced by pass 5 Test12= 1.50D-14 4.17D-09 XBig12= 1.12D-07 5.01D-05. 12 vectors produced by pass 6 Test12= 1.50D-14 4.17D-09 XBig12= 1.70D-10 2.34D-06. 3 vectors produced by pass 7 Test12= 1.50D-14 4.17D-09 XBig12= 2.40D-13 7.25D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 158 with 24 vectors. Isotropic polarizability for W= 0.000000 62.10 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A1) (B2) (A1) (A1) (B2) (A1) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (B1) (A2) (A1) Virtual (B1) (A2) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (B1) (A2) (A1) (B2) (B1) (B2) (A2) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (B1) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (A1) (B1) (A2) (B2) (B1) (A1) (A2) (A1) (B2) (B1) (A1) (B2) (A2) (A1) (B2) (A1) (A1) (A2) (B2) (B1) (B2) (A1) (B2) (A1) (A1) (B1) (A2) (B1) (B2) (A1) (A1) (B2) (A2) (A1) (B2) (B1) (B1) (A1) (A1) (B2) (A2) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (B2) (A1) (B1) (A2) (A2) (A1) (B1) (B2) (A1) (A2) (B2) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B1) (A1) (B2) (B2) (A1) (A2) (B1) (A2) (B2) (B1) (B2) (A2) (A1) (B1) (B2) (A1) (B2) (B1) (A1) (A2) (B1) (A1) (A2) (B2) (A1) (A1) (A2) (B2) (A1) (B1) (B1) (A2) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -14.31484 -10.21167 -10.21166 -10.19836 -10.18842 Alpha occ. eigenvalues -- -10.18839 -0.95134 -0.81451 -0.77089 -0.63917 Alpha occ. eigenvalues -- -0.63739 -0.53857 -0.49161 -0.47842 -0.43844 Alpha occ. eigenvalues -- -0.41386 -0.40781 -0.37408 -0.29862 -0.27376 Alpha occ. eigenvalues -- -0.26561 Alpha virt. eigenvalues -- -0.04075 -0.02745 0.00040 0.01957 0.02719 Alpha virt. eigenvalues -- 0.04648 0.05069 0.05400 0.06187 0.08499 Alpha virt. eigenvalues -- 0.08520 0.09423 0.09720 0.11778 0.13587 Alpha virt. eigenvalues -- 0.13880 0.13891 0.14472 0.14916 0.15692 Alpha virt. eigenvalues -- 0.16582 0.19426 0.19940 0.20165 0.20721 Alpha virt. eigenvalues -- 0.20893 0.22391 0.23179 0.24367 0.24932 Alpha virt. eigenvalues -- 0.27507 0.29647 0.30503 0.31564 0.31643 Alpha virt. eigenvalues -- 0.32608 0.42716 0.45312 0.47527 0.47950 Alpha virt. eigenvalues -- 0.50278 0.50822 0.52205 0.52613 0.54423 Alpha virt. eigenvalues -- 0.55863 0.56507 0.60007 0.60946 0.61224 Alpha virt. eigenvalues -- 0.61886 0.62331 0.63332 0.64986 0.68451 Alpha virt. eigenvalues -- 0.72360 0.73087 0.75779 0.76929 0.78181 Alpha virt. eigenvalues -- 0.78243 0.80172 0.80354 0.80897 0.82272 Alpha virt. eigenvalues -- 0.84611 0.85395 0.87202 0.91449 0.91680 Alpha virt. eigenvalues -- 0.92687 0.99067 1.04618 1.12944 1.13791 Alpha virt. eigenvalues -- 1.15903 1.17552 1.25049 1.27869 1.31600 Alpha virt. eigenvalues -- 1.31623 1.31649 1.34046 1.35869 1.40634 Alpha virt. eigenvalues -- 1.40647 1.46030 1.47117 1.48995 1.49408 Alpha virt. eigenvalues -- 1.52340 1.58723 1.61213 1.64200 1.71511 Alpha virt. eigenvalues -- 1.81191 1.84025 1.87820 1.92058 1.96859 Alpha virt. eigenvalues -- 2.00695 2.14857 2.15367 2.21907 2.36438 Alpha virt. eigenvalues -- 2.38373 2.48221 2.49126 2.64277 2.65579 Alpha virt. eigenvalues -- 2.68809 2.68940 2.73657 2.74300 2.78936 Alpha virt. eigenvalues -- 2.80446 2.81066 2.81298 2.83012 2.99257 Alpha virt. eigenvalues -- 3.00792 3.05726 3.09019 3.09054 3.11093 Alpha virt. eigenvalues -- 3.18478 3.19860 3.25651 3.26081 3.26511 Alpha virt. eigenvalues -- 3.27178 3.33101 3.40110 3.40986 3.41415 Alpha virt. eigenvalues -- 3.51006 3.53929 3.56076 3.56097 3.56330 Alpha virt. eigenvalues -- 3.57736 3.58595 3.66285 3.67482 3.68620 Alpha virt. eigenvalues -- 3.74318 3.78143 3.79063 3.84430 3.88659 Alpha virt. eigenvalues -- 3.95486 3.95555 3.96912 3.99906 4.42402 Alpha virt. eigenvalues -- 4.53312 4.55488 4.83099 4.96763 5.00819 Alpha virt. eigenvalues -- 5.06644 5.14036 5.23432 5.62138 5.64461 Alpha virt. eigenvalues -- 23.73681 23.99958 24.00330 24.03943 24.08742 Alpha virt. eigenvalues -- 35.65898 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.041186 0.328221 0.037173 -0.202725 0.120656 0.272555 2 C 0.328221 4.942459 0.466993 0.055668 -0.202725 0.127746 3 C 0.037173 0.466993 4.834712 0.466993 0.037173 -0.093273 4 C -0.202725 0.055668 0.466993 4.942459 0.328221 0.127746 5 C 0.120656 -0.202725 0.037173 0.328221 5.041186 0.272555 6 N 0.272555 0.127746 -0.093273 0.127746 0.272555 6.737244 7 H 0.015629 -0.005074 0.018937 -0.089473 0.449848 -0.076083 8 H 0.001997 0.017219 -0.047437 0.407350 -0.044507 0.002560 9 H 0.005141 -0.038807 0.404327 -0.038807 0.005141 0.000395 10 H -0.044507 0.407350 -0.047437 0.017219 0.001997 0.002560 11 H 0.449848 -0.089473 0.018937 -0.005074 0.015629 -0.076083 7 8 9 10 11 1 C 0.015629 0.001997 0.005141 -0.044507 0.449848 2 C -0.005074 0.017219 -0.038807 0.407350 -0.089473 3 C 0.018937 -0.047437 0.404327 -0.047437 0.018937 4 C -0.089473 0.407350 -0.038807 0.017219 -0.005074 5 C 0.449848 -0.044507 0.005141 0.001997 0.015629 6 N -0.076083 0.002560 0.000395 0.002560 -0.076083 7 H 0.593570 -0.003007 -0.000391 0.000140 -0.000053 8 H -0.003007 0.581130 -0.005960 -0.000308 0.000140 9 H -0.000391 -0.005960 0.584342 -0.005960 -0.000391 10 H 0.000140 -0.000308 -0.005960 0.581130 -0.003007 11 H -0.000053 0.000140 -0.000391 -0.003007 0.593570 Mulliken charges: 1 1 C -0.025174 2 C -0.009578 3 C -0.097099 4 C -0.009578 5 C -0.025174 6 N -0.297921 7 H 0.095955 8 H 0.090822 9 H 0.090970 10 H 0.090822 11 H 0.095955 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.070780 2 C 0.081245 3 C -0.006129 4 C 0.081245 5 C 0.070780 6 N -0.297921 APT charges: 1 1 C 0.190859 2 C -0.110264 3 C 0.083293 4 C -0.110264 5 C 0.190859 6 N -0.397543 7 H 0.018005 8 H 0.038691 9 H 0.039669 10 H 0.038691 11 H 0.018005 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.208864 2 C -0.071574 3 C 0.122962 4 C -0.071574 5 C 0.208864 6 N -0.397543 Electronic spatial extent (au): = 433.7904 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= -0.0000 Z= -2.3116 Tot= 2.3116 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.1676 YY= -29.6212 ZZ= -36.7832 XY= 0.0000 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.3103 YY= 5.2361 ZZ= -1.9258 XY= 0.0000 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -16.0492 XYY= 0.0000 XXY= 0.0000 XXZ= 1.2494 XZZ= 0.0000 YZZ= 0.0000 YYZ= 1.9743 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -44.6081 YYYY= -255.1203 ZZZZ= -290.4384 XXXY= -0.0000 XXXZ= -0.0000 YYYX= -0.0000 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -59.7565 XXZZ= -58.2821 YYZZ= -81.6509 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= -0.0000 N-N= 2.065402608945D+02 E-N=-9.899849988649D+02 KE= 2.473167667252D+02 Symmetry A1 KE= 1.613324058874D+02 Symmetry A2 KE= 2.280536178576D+00 Symmetry B1 KE= 4.718656796605D+00 Symmetry B2 KE= 7.898516786259D+01 Exact polarizability: 38.956 0.000 75.751 0.000 0.000 71.591 Approx polarizability: 58.853 0.000 123.471 0.000 -0.000 118.671 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -4.9121 -4.8458 -4.3479 -0.0007 0.0007 0.0011 Low frequencies --- 383.3521 418.7999 618.4146 Diagonal vibrational polarizability: 4.4832705 0.6309764 1.0630772 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A2 B1 A1 Frequencies -- 383.3521 418.7999 618.4146 Red. masses -- 2.5223 3.7342 7.1659 Frc consts -- 0.2184 0.3859 1.6147 IR Inten -- 0.0000 3.8523 4.1239 Atom AN X Y Z X Y Z X Y Z 1 6 -0.18 -0.00 -0.00 -0.12 -0.00 0.00 0.00 -0.21 0.03 2 6 0.19 0.00 -0.00 -0.16 -0.00 -0.00 0.00 -0.24 -0.04 3 6 0.00 0.00 -0.00 0.27 0.00 -0.00 -0.00 -0.00 -0.40 4 6 -0.19 0.00 0.00 -0.16 -0.00 -0.00 0.00 0.24 -0.04 5 6 0.18 0.00 0.00 -0.12 -0.00 -0.00 -0.00 0.21 0.03 6 7 0.00 -0.00 0.00 0.28 0.00 0.00 0.00 0.00 0.40 7 1 0.51 -0.00 0.00 -0.23 0.00 0.00 -0.00 0.02 -0.27 8 1 -0.41 0.00 0.00 -0.31 0.00 -0.00 -0.00 0.07 0.27 9 1 0.00 -0.00 -0.00 0.68 -0.00 0.00 -0.00 0.00 -0.40 10 1 0.41 0.00 -0.00 -0.31 -0.00 0.00 -0.00 -0.07 0.27 11 1 -0.51 -0.00 -0.00 -0.23 -0.00 -0.00 -0.00 -0.02 -0.27 4 5 6 B2 B1 B1 Frequencies -- 671.0364 714.9735 762.5226 Red. masses -- 6.3712 1.2997 2.4728 Frc consts -- 1.6903 0.3915 0.8471 IR Inten -- 0.2158 67.5286 7.2651 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.23 0.23 0.04 0.00 0.00 -0.16 0.00 0.00 2 6 0.00 -0.24 0.24 -0.10 -0.00 0.00 0.09 0.00 -0.00 3 6 -0.00 -0.16 -0.00 0.01 -0.00 -0.00 -0.17 -0.00 -0.00 4 6 0.00 -0.24 -0.24 -0.10 -0.00 -0.00 0.09 -0.00 -0.00 5 6 -0.00 0.23 -0.23 0.04 0.00 -0.00 -0.16 -0.00 0.00 6 7 0.00 0.14 -0.00 -0.06 0.00 0.00 0.18 -0.00 0.00 7 1 -0.00 0.28 -0.15 0.46 -0.00 -0.00 -0.07 -0.00 -0.00 8 1 0.00 -0.34 -0.05 0.36 -0.00 0.00 0.64 -0.00 -0.00 9 1 -0.00 0.28 -0.00 0.54 -0.00 -0.00 0.20 0.00 -0.00 10 1 -0.00 -0.34 0.05 0.36 0.00 -0.00 0.64 0.00 -0.00 11 1 -0.00 0.28 0.15 0.46 0.00 0.00 -0.07 -0.00 0.00 7 8 9 A2 B1 A2 Frequencies -- 891.1575 956.7288 1001.6761 Red. masses -- 1.2487 1.3389 1.4796 Frc consts -- 0.5843 0.7221 0.8747 IR Inten -- 0.0000 0.0254 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.00 -0.00 -0.10 0.00 0.00 0.12 0.00 -0.00 2 6 0.09 -0.00 0.00 0.02 0.00 -0.00 -0.08 0.00 -0.00 3 6 -0.00 0.00 0.00 0.09 -0.00 -0.00 -0.00 -0.00 0.00 4 6 -0.09 0.00 0.00 0.02 -0.00 -0.00 0.08 -0.00 -0.00 5 6 -0.05 0.00 0.00 -0.10 -0.00 0.00 -0.12 0.00 -0.00 6 7 0.00 0.00 -0.00 0.03 0.00 0.00 -0.00 0.00 0.00 7 1 0.32 -0.00 -0.00 0.57 -0.00 -0.00 0.62 -0.00 -0.00 8 1 0.62 -0.00 0.00 -0.10 -0.00 0.00 -0.31 0.00 -0.00 9 1 0.00 0.00 0.00 -0.55 0.00 -0.00 0.00 0.00 0.00 10 1 -0.62 -0.00 0.00 -0.10 -0.00 -0.00 0.31 0.00 -0.00 11 1 -0.32 -0.00 -0.00 0.57 0.00 0.00 -0.62 -0.00 -0.00 10 11 12 B1 A1 A1 Frequencies -- 1009.0305 1010.7077 1049.9825 Red. masses -- 1.3166 7.0216 4.2549 Frc consts -- 0.7898 4.2261 2.7638 IR Inten -- 0.0070 4.7887 7.8822 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.00 -0.00 -0.00 0.09 0.01 -0.00 -0.18 -0.19 2 6 0.08 -0.00 0.00 0.00 0.33 -0.22 -0.00 -0.05 -0.03 3 6 -0.11 0.00 0.00 -0.00 0.00 -0.01 0.00 0.00 0.37 4 6 0.08 0.00 0.00 -0.00 -0.33 -0.22 -0.00 0.05 -0.03 5 6 -0.03 0.00 -0.00 0.00 -0.09 0.01 0.00 0.18 -0.19 6 7 -0.01 0.00 -0.00 -0.00 0.00 0.42 0.00 0.00 0.12 7 1 0.23 -0.00 -0.00 -0.00 -0.09 0.03 -0.00 0.04 -0.44 8 1 -0.47 0.00 -0.00 -0.00 -0.25 -0.41 0.00 0.18 -0.23 9 1 0.65 -0.00 0.00 0.00 0.00 -0.03 -0.00 0.00 0.39 10 1 -0.47 -0.00 0.00 -0.00 0.25 -0.41 0.00 -0.18 -0.23 11 1 0.23 0.00 -0.00 0.00 0.09 0.03 0.00 -0.04 -0.44 13 14 15 B2 A1 B2 Frequencies -- 1076.6034 1094.1688 1170.9949 Red. masses -- 1.7989 1.8142 1.1858 Frc consts -- 1.2285 1.2797 0.9580 IR Inten -- 0.0424 3.2686 2.6860 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.06 -0.12 -0.00 -0.14 -0.04 0.00 -0.02 0.02 2 6 -0.00 -0.07 0.08 0.00 0.12 0.03 0.00 -0.03 -0.05 3 6 -0.00 0.09 -0.00 -0.00 0.00 -0.02 -0.00 0.09 -0.00 4 6 0.00 -0.07 -0.08 0.00 -0.12 0.03 0.00 -0.03 0.05 5 6 -0.00 -0.06 0.12 -0.00 0.14 -0.04 0.00 -0.02 -0.02 6 7 -0.00 0.08 -0.00 0.00 0.00 -0.04 -0.00 0.01 -0.00 7 1 0.00 0.11 0.39 0.00 0.20 0.06 -0.00 -0.06 -0.07 8 1 -0.00 0.07 -0.37 -0.00 -0.39 0.52 -0.00 -0.23 0.43 9 1 0.00 0.56 -0.00 0.00 0.00 -0.03 0.00 0.69 -0.00 10 1 0.00 0.07 0.37 -0.00 0.39 0.52 -0.00 -0.23 -0.43 11 1 0.00 0.11 -0.39 0.00 -0.20 0.06 -0.00 -0.06 0.07 16 17 18 A1 B2 B2 Frequencies -- 1241.6741 1276.9844 1390.7135 Red. masses -- 1.2979 5.8719 1.2017 Frc consts -- 1.1790 5.6416 1.3694 IR Inten -- 4.0602 0.0505 0.1373 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.09 0.05 0.00 -0.18 0.24 0.00 -0.02 0.05 2 6 0.00 0.00 -0.04 -0.00 -0.11 -0.18 -0.00 0.01 0.03 3 6 0.00 -0.00 -0.00 -0.00 0.20 -0.00 0.00 0.08 0.00 4 6 0.00 -0.00 -0.04 -0.00 -0.11 0.18 0.00 0.01 -0.03 5 6 -0.00 0.09 0.05 0.00 -0.18 -0.24 -0.00 -0.02 -0.05 6 7 0.00 0.00 -0.03 -0.00 0.34 -0.00 -0.00 -0.06 0.00 7 1 0.00 0.37 0.46 -0.00 -0.02 -0.04 0.00 0.33 0.49 8 1 0.00 0.16 -0.34 0.00 0.17 -0.35 0.00 -0.14 0.25 9 1 -0.00 -0.00 -0.00 -0.00 -0.52 -0.00 -0.00 -0.34 0.00 10 1 -0.00 -0.16 -0.34 0.00 0.17 0.35 0.00 -0.14 -0.25 11 1 -0.00 -0.37 0.46 -0.00 -0.02 0.04 -0.00 0.33 -0.49 19 20 21 B2 A1 B2 Frequencies -- 1475.3455 1516.6981 1616.5815 Red. masses -- 2.0656 1.9255 5.2932 Frc consts -- 2.6490 2.6098 8.1501 IR Inten -- 26.6444 2.2196 9.2684 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.07 0.08 -0.00 0.11 -0.09 -0.00 0.18 -0.10 2 6 0.00 -0.01 -0.15 0.00 -0.10 -0.07 0.00 -0.21 -0.07 3 6 0.00 -0.08 -0.00 -0.00 0.00 0.08 -0.00 0.40 -0.00 4 6 -0.00 -0.01 0.15 -0.00 0.10 -0.07 0.00 -0.21 0.07 5 6 -0.00 0.07 -0.08 0.00 -0.11 -0.09 -0.00 0.18 0.10 6 7 0.00 -0.14 0.00 -0.00 -0.00 0.08 0.00 -0.21 -0.00 7 1 0.00 0.28 0.23 -0.00 0.25 0.47 -0.00 -0.08 -0.28 8 1 0.00 0.26 -0.32 0.00 -0.14 0.39 0.00 -0.09 -0.21 9 1 0.00 0.55 0.00 -0.00 -0.00 0.10 -0.00 -0.59 0.00 10 1 -0.00 0.26 0.32 -0.00 0.14 0.39 0.00 -0.09 0.21 11 1 -0.00 0.28 -0.23 0.00 -0.25 0.47 0.00 -0.08 0.28 22 23 24 A1 B2 A1 Frequencies -- 1622.6312 3144.1131 3146.4656 Red. masses -- 4.8513 1.0875 1.0906 Frc consts -- 7.5257 6.3338 6.3613 IR Inten -- 23.7529 26.6528 4.0792 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.07 -0.25 0.00 -0.05 -0.03 -0.00 0.05 0.03 2 6 0.00 0.08 0.28 0.00 0.01 -0.00 0.00 -0.02 0.01 3 6 -0.00 0.00 -0.16 -0.00 0.00 0.00 0.00 -0.00 -0.01 4 6 -0.00 -0.08 0.28 -0.00 0.01 0.00 0.00 0.02 0.01 5 6 0.00 -0.07 -0.25 -0.00 -0.05 0.03 -0.00 -0.05 0.03 6 7 -0.00 -0.00 0.11 0.00 -0.00 0.00 -0.00 0.00 -0.00 7 1 0.00 0.28 0.24 0.00 0.58 -0.38 0.00 0.56 -0.36 8 1 0.00 0.26 -0.33 -0.00 -0.12 -0.06 -0.00 -0.18 -0.09 9 1 -0.00 -0.00 -0.18 -0.00 -0.00 -0.00 0.00 0.00 0.11 10 1 -0.00 -0.26 -0.33 0.00 -0.12 0.06 -0.00 0.18 -0.09 11 1 0.00 -0.28 0.24 -0.00 0.58 0.38 0.00 -0.56 -0.36 25 26 27 A1 B2 A1 Frequencies -- 3168.1163 3182.4202 3190.4342 Red. masses -- 1.0887 1.0929 1.0983 Frc consts -- 6.4384 6.5215 6.5865 IR Inten -- 4.2816 24.1674 7.0640 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.01 0.00 -0.01 -0.01 -0.00 0.01 0.01 2 6 0.00 -0.03 0.02 0.00 -0.05 0.03 -0.00 0.05 -0.02 3 6 0.00 -0.00 -0.07 0.00 0.00 0.00 -0.00 -0.00 -0.05 4 6 0.00 0.03 0.02 -0.00 -0.05 -0.03 -0.00 -0.05 -0.02 5 6 0.00 0.01 -0.01 -0.00 -0.01 0.01 -0.00 -0.01 0.01 6 7 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 7 1 -0.00 -0.15 0.10 0.00 0.11 -0.08 0.00 0.10 -0.07 8 1 -0.00 -0.33 -0.18 0.00 0.61 0.33 0.00 0.50 0.26 9 1 -0.00 -0.00 0.81 0.00 -0.01 -0.00 -0.00 -0.00 0.57 10 1 -0.00 0.33 -0.18 -0.00 0.61 -0.33 0.00 -0.50 0.26 11 1 -0.00 0.15 0.10 -0.00 0.11 0.08 0.00 -0.10 -0.07 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 7 and mass 14.00307 Atom 7 has atomic number 1 and mass 1.00783 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 Molecular mass: 79.04220 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 297.366519 308.398868 605.765387 X 0.000000 -0.000000 1.000000 Y 0.000000 1.000000 0.000000 Z 1.000000 -0.000000 -0.000000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 0.29127 0.28085 0.14298 Rotational constants (GHZ): 6.06908 5.85197 2.97927 Zero-point vibrational energy 232089.5 (Joules/Mol) 55.47071 (Kcal/Mol) Warning -- explicit consideration of 3 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 551.56 602.56 889.76 965.47 1028.69 (Kelvin) 1097.10 1282.18 1376.52 1441.19 1451.77 1454.18 1510.69 1548.99 1574.26 1684.80 1786.49 1837.30 2000.93 2122.69 2182.19 2325.90 2334.60 4523.68 4527.06 4558.21 4578.79 4590.32 Zero-point correction= 0.088398 (Hartree/Particle) Thermal correction to Energy= 0.092679 Thermal correction to Enthalpy= 0.093623 Thermal correction to Gibbs Free Energy= 0.061657 Sum of electronic and zero-point Energies= -248.269546 Sum of electronic and thermal Energies= -248.265265 Sum of electronic and thermal Enthalpies= -248.264321 Sum of electronic and thermal Free Energies= -248.296288 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 58.157 16.173 67.279 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.017 Rotational 0.889 2.981 24.144 Vibrational 56.379 10.212 4.118 Vibration 1 0.753 1.506 1.026 Vibration 2 0.782 1.429 0.896 Vibration 3 0.978 0.993 0.419 Q Log10(Q) Ln(Q) Total Bot 0.436492D-28 -28.360024 -65.301368 Total V=0 0.199661D+13 12.300292 28.322469 Vib (Bot) 0.374597D-40 -40.426436 -93.085309 Vib (Bot) 1 0.470535D+00 -0.327408 -0.753886 Vib (Bot) 2 0.419652D+00 -0.377111 -0.868331 Vib (Bot) 3 0.236872D+00 -0.625486 -1.440236 Vib (V=0) 0.171348D+01 0.233880 0.538528 Vib (V=0) 1 0.118659D+01 0.074300 0.171082 Vib (V=0) 2 0.115277D+01 0.061742 0.142167 Vib (V=0) 3 0.105327D+01 0.022540 0.051900 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.276212D+08 7.441242 17.134094 Rotational 0.421862D+05 4.625170 10.649848 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000032028 -0.000000000 -0.000220986 2 6 0.000002052 -0.000000000 0.000176278 3 6 -0.000000000 0.000000000 -0.000192890 4 6 -0.000002052 -0.000000000 0.000176278 5 6 0.000032028 -0.000000000 -0.000220986 6 7 0.000000000 -0.000000000 0.000076177 7 1 0.000008022 0.000000000 0.000096709 8 1 0.000006119 0.000000000 -0.000017164 9 1 0.000000000 -0.000000000 0.000047041 10 1 -0.000006119 0.000000000 -0.000017164 11 1 -0.000008022 0.000000000 0.000096709 ------------------------------------------------------------------- Cartesian Forces: Max 0.000220986 RMS 0.000082865 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000103744 RMS 0.000039229 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 --- 0.01550 0.01723 0.02257 0.02600 0.02905 Eigenvalues --- 0.02997 0.03555 0.03928 0.10655 0.11356 Eigenvalues --- 0.12179 0.13008 0.13337 0.19642 0.21111 Eigenvalues --- 0.22604 0.26659 0.34675 0.34776 0.35535 Eigenvalues --- 0.35730 0.35805 0.41375 0.43140 0.46352 Eigenvalues --- 0.49397 0.54476 Angle between quadratic step and forces= 24.79 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00024056 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 5.26D-11 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62899 0.00009 0.00000 0.00028 0.00028 2.62927 R2 2.52258 0.00003 0.00000 -0.00003 -0.00003 2.52255 R3 2.05220 -0.00005 0.00000 -0.00013 -0.00013 2.05206 R4 2.62535 -0.00005 0.00000 -0.00016 -0.00016 2.62519 R5 2.04677 -0.00000 0.00000 -0.00002 -0.00002 2.04675 R6 2.62535 -0.00005 0.00000 -0.00016 -0.00016 2.62519 R7 2.04780 0.00005 0.00000 0.00016 0.00016 2.04796 R8 2.62899 0.00009 0.00000 0.00028 0.00028 2.62927 R9 2.04677 -0.00000 0.00000 -0.00002 -0.00002 2.04675 R10 2.52258 0.00003 0.00000 -0.00003 -0.00003 2.52255 R11 2.05220 -0.00005 0.00000 -0.00013 -0.00013 2.05206 A1 2.15625 -0.00003 0.00000 -0.00009 -0.00009 2.15616 A2 2.10091 -0.00007 0.00000 -0.00059 -0.00059 2.10032 A3 2.02602 0.00010 0.00000 0.00068 0.00068 2.02671 A4 2.06836 -0.00002 0.00000 -0.00010 -0.00010 2.06825 A5 2.09847 -0.00001 0.00000 -0.00013 -0.00013 2.09834 A6 2.11636 0.00003 0.00000 0.00023 0.00023 2.11659 A7 2.06897 0.00007 0.00000 0.00024 0.00024 2.06921 A8 2.10711 -0.00003 0.00000 -0.00012 -0.00012 2.10699 A9 2.10711 -0.00003 0.00000 -0.00012 -0.00012 2.10699 A10 2.06836 -0.00002 0.00000 -0.00010 -0.00010 2.06825 A11 2.11636 0.00003 0.00000 0.00023 0.00023 2.11659 A12 2.09847 -0.00001 0.00000 -0.00013 -0.00013 2.09834 A13 2.15625 -0.00003 0.00000 -0.00009 -0.00009 2.15616 A14 2.10091 -0.00007 0.00000 -0.00059 -0.00059 2.10032 A15 2.02602 0.00010 0.00000 0.00068 0.00068 2.02671 A16 2.04818 0.00003 0.00000 0.00014 0.00014 2.04832 D1 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D5 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D6 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D12 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 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 Item Value Threshold Converged? Maximum Force 0.000104 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.000847 0.001800 YES RMS Displacement 0.000241 0.001200 YES Predicted change in Energy=-1.809290D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3912 -DE/DX = 0.0001 ! ! R2 R(1,6) 1.3349 -DE/DX = 0.0 ! ! R3 R(1,11) 1.086 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3893 -DE/DX = -0.0001 ! ! R5 R(2,10) 1.0831 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3893 -DE/DX = -0.0001 ! ! R7 R(3,9) 1.0836 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3912 -DE/DX = 0.0001 ! ! R9 R(4,8) 1.0831 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3349 -DE/DX = 0.0 ! ! R11 R(5,7) 1.086 -DE/DX = 0.0 ! ! A1 A(2,1,6) 123.5442 -DE/DX = 0.0 ! ! A2 A(2,1,11) 120.3732 -DE/DX = -0.0001 ! ! A3 A(6,1,11) 116.0826 -DE/DX = 0.0001 ! ! A4 A(1,2,3) 118.5081 -DE/DX = 0.0 ! ! A5 A(1,2,10) 120.2334 -DE/DX = 0.0 ! ! A6 A(3,2,10) 121.2585 -DE/DX = 0.0 ! ! A7 A(2,3,4) 118.5433 -DE/DX = 0.0001 ! ! A8 A(2,3,9) 120.7284 -DE/DX = 0.0 ! ! A9 A(4,3,9) 120.7284 -DE/DX = 0.0 ! ! A10 A(3,4,5) 118.5081 -DE/DX = 0.0 ! ! A11 A(3,4,8) 121.2585 -DE/DX = 0.0 ! ! A12 A(5,4,8) 120.2334 -DE/DX = 0.0 ! ! A13 A(4,5,6) 123.5442 -DE/DX = 0.0 ! ! A14 A(4,5,7) 120.3732 -DE/DX = -0.0001 ! ! A15 A(6,5,7) 116.0826 -DE/DX = 0.0001 ! ! A16 A(1,6,5) 117.3521 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,10) 180.0 -DE/DX = 0.0 ! ! D3 D(11,1,2,3) 180.0 -DE/DX = 0.0 ! ! D4 D(11,1,2,10) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0 -DE/DX = 0.0 ! ! D6 D(11,1,6,5) 180.0 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D8 D(1,2,3,9) 180.0 -DE/DX = 0.0 ! ! D9 D(10,2,3,4) 180.0 -DE/DX = 0.0 ! ! D10 D(10,2,3,9) 0.0 -DE/DX = 0.0 ! ! D11 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D12 D(2,3,4,8) 180.0 -DE/DX = 0.0 ! ! D13 D(9,3,4,5) 180.0 -DE/DX = 0.0 ! ! D14 D(9,3,4,8) 0.0 -DE/DX = 0.0 ! ! D15 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D16 D(3,4,5,7) 180.0 -DE/DX = 0.0 ! ! D17 D(8,4,5,6) 180.0 -DE/DX = 0.0 ! ! D18 D(8,4,5,7) 0.0 -DE/DX = 0.0 ! ! D19 D(4,5,6,1) 0.0 -DE/DX = 0.0 ! ! D20 D(7,5,6,1) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.909442D+00 0.231157D+01 0.771057D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.909442D+00 0.231157D+01 0.771057D+01 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.620991D+02 0.920214D+01 0.102388D+02 aniso 0.349017D+02 0.517190D+01 0.575452D+01 xx 0.757511D+02 0.112252D+02 0.124897D+02 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.389556D+02 0.577263D+01 0.642292D+01 zx 0.000000D+00 0.000000D+00 0.000000D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.715907D+02 0.106087D+02 0.118037D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.17637298 -0.00000000 0.06037565 6 0.07452170 -0.00000000 2.68739486 6 2.33126666 -0.00000000 4.02886392 6 4.58801161 0.00000000 2.68739486 6 4.48616033 0.00000000 0.06037565 7 2.33126666 -0.00000000 -1.25105369 1 6.21516372 0.00000000 -1.04509157 1 6.39498049 0.00000000 3.64870952 1 2.33126666 -0.00000000 6.07666097 1 -1.73244717 -0.00000000 3.64870952 1 -1.55263041 -0.00000000 -1.04509157 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.909442D+00 0.231157D+01 0.771057D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.909442D+00 0.231157D+01 0.771057D+01 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.620991D+02 0.920214D+01 0.102388D+02 aniso 0.349017D+02 0.517190D+01 0.575452D+01 xx 0.757511D+02 0.112252D+02 0.124897D+02 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.389556D+02 0.577263D+01 0.642292D+01 zx 0.000000D+00 0.000000D+00 0.000000D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.715907D+02 0.106087D+02 0.118037D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\RB3LYP\6-311+G(2d,p)\C5H5N1\BESSELMAN\07-Feb -2024\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+ G(2d,p) Freq\\C5H5N pyridine\\0,1\C,0.0933325633,0.,0.0319494176\C,0.0 39435188,0.,1.4221081147\C,1.2336531877,0.,2.1319829703\C,2.4278711874 ,0.,1.4221081147\C,2.3739738121,0.,0.0319494176\N,1.2336531877,0.,-0.6 620291044\H,3.2889230031,0.,-0.5530386421\H,3.3840779381,0.,1.93081392 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SI MONUMENTUM REQUIRIS, CIRCUMSPICE -- FROM SIR CHRISTOPHER WREN'S TOMBSTONE Job cpu time: 0 days 0 hours 4 minutes 51.7 seconds. Elapsed time: 0 days 0 hours 4 minutes 52.6 seconds. File lengths (MBytes): RWF= 32 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 16 at Wed Feb 7 13:30:19 2024.