Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/102227/Gau-26390.inp" -scrdir="/home/scan-user-1/run/102227/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 26391. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 17-Nov-2014 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.8293449.cx1b/rwf ---------------------------------------------------------------------- # opt=tight b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine scf=conver=9 ---------------------------------------------------------------------- 1/7=10,14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,6=9,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/7=10,14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,6=9,38=5/2; 7//1,2,3,16; 1/7=10,14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; --------------------------------- Pyridinium 6-31G Optimisation C2v --------------------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C 0. -1.20836 -0.66499 C 0. -1.20766 0.73017 C 0. 0. 1.4271 C 0. 1.20766 0.73017 C 0. 1.20836 -0.66499 H 0. -2.16095 -1.21427 H 0. -2.15989 1.28016 H 0. 0. 2.52678 H 0. 2.15989 1.28016 H 0. 2.16095 -1.21427 H 0. 0. -2.46258 N 0. 0. -1.36298 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3952 estimate D2E/DX2 ! ! R2 R(1,6) 1.0996 estimate D2E/DX2 ! ! R3 R(1,12) 1.3955 estimate D2E/DX2 ! ! R4 R(2,3) 1.3943 estimate D2E/DX2 ! ! R5 R(2,7) 1.0997 estimate D2E/DX2 ! ! R6 R(3,4) 1.3943 estimate D2E/DX2 ! ! R7 R(3,8) 1.0997 estimate D2E/DX2 ! ! R8 R(4,5) 1.3952 estimate D2E/DX2 ! ! R9 R(4,9) 1.0997 estimate D2E/DX2 ! ! R10 R(5,10) 1.0996 estimate D2E/DX2 ! ! R11 R(5,12) 1.3955 estimate D2E/DX2 ! ! R12 R(11,12) 1.0996 estimate D2E/DX2 ! ! A1 A(2,1,6) 119.9972 estimate D2E/DX2 ! ! A2 A(2,1,12) 119.9834 estimate D2E/DX2 ! ! A3 A(6,1,12) 120.0194 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.0178 estimate D2E/DX2 ! ! A5 A(1,2,7) 119.9808 estimate D2E/DX2 ! ! A6 A(3,2,7) 120.0014 estimate D2E/DX2 ! ! A7 A(2,3,4) 120.0221 estimate D2E/DX2 ! ! A8 A(2,3,8) 119.989 estimate D2E/DX2 ! ! A9 A(4,3,8) 119.989 estimate D2E/DX2 ! ! A10 A(3,4,5) 120.0178 estimate D2E/DX2 ! ! A11 A(3,4,9) 120.0014 estimate D2E/DX2 ! ! A12 A(5,4,9) 119.9808 estimate D2E/DX2 ! ! A13 A(4,5,10) 119.9972 estimate D2E/DX2 ! ! A14 A(4,5,12) 119.9834 estimate D2E/DX2 ! ! A15 A(10,5,12) 120.0194 estimate D2E/DX2 ! ! A16 A(1,12,5) 119.9756 estimate D2E/DX2 ! ! A17 A(1,12,11) 120.0122 estimate D2E/DX2 ! ! A18 A(5,12,11) 120.0122 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 180.0 estimate D2E/DX2 ! ! D2 D(6,1,2,7) 0.0 estimate D2E/DX2 ! ! D3 D(12,1,2,3) 0.0 estimate D2E/DX2 ! ! D4 D(12,1,2,7) 180.0 estimate D2E/DX2 ! ! D5 D(2,1,12,5) 0.0 estimate D2E/DX2 ! ! D6 D(2,1,12,11) 180.0 estimate D2E/DX2 ! ! D7 D(6,1,12,5) 180.0 estimate D2E/DX2 ! ! D8 D(6,1,12,11) 0.0 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 0.0 estimate D2E/DX2 ! ! D10 D(1,2,3,8) 180.0 estimate D2E/DX2 ! ! D11 D(7,2,3,4) 180.0 estimate D2E/DX2 ! ! D12 D(7,2,3,8) 0.0 estimate D2E/DX2 ! ! D13 D(2,3,4,5) 0.0 estimate D2E/DX2 ! ! D14 D(2,3,4,9) 180.0 estimate D2E/DX2 ! ! D15 D(8,3,4,5) 180.0 estimate D2E/DX2 ! ! D16 D(8,3,4,9) 0.0 estimate D2E/DX2 ! ! D17 D(3,4,5,10) 180.0 estimate D2E/DX2 ! ! D18 D(3,4,5,12) 0.0 estimate D2E/DX2 ! ! D19 D(9,4,5,10) 0.0 estimate D2E/DX2 ! ! D20 D(9,4,5,12) 180.0 estimate D2E/DX2 ! ! D21 D(4,5,12,1) 0.0 estimate D2E/DX2 ! ! D22 D(4,5,12,11) 180.0 estimate D2E/DX2 ! ! D23 D(10,5,12,1) 180.0 estimate D2E/DX2 ! ! D24 D(10,5,12,11) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 64 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 -1.208358 -0.664987 2 6 0 0.000000 -1.207656 0.730173 3 6 0 0.000000 0.000000 1.427103 4 6 0 0.000000 1.207656 0.730173 5 6 0 0.000000 1.208358 -0.664987 6 1 0 0.000000 -2.160952 -1.214267 7 1 0 0.000000 -2.159894 1.280160 8 1 0 0.000000 0.000000 2.526783 9 1 0 0.000000 2.159894 1.280160 10 1 0 0.000000 2.160952 -1.214267 11 1 0 0.000000 0.000000 -2.462581 12 7 0 0.000000 0.000000 -1.362977 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395160 0.000000 3 C 2.415983 1.394326 0.000000 4 C 2.789910 2.415313 1.394326 0.000000 5 C 2.416716 2.789910 2.415983 1.395160 0.000000 6 H 1.099610 2.165553 3.412704 3.889520 3.413789 7 H 2.165414 1.099655 2.164886 3.412166 3.889565 8 H 3.412847 2.164773 1.099680 2.164773 3.412847 9 H 3.889565 3.412166 2.164886 1.099655 2.165414 10 H 3.413789 3.889520 3.412704 2.165553 1.099610 11 H 2.165981 3.413518 3.889684 3.413518 2.165981 12 N 1.395464 2.416549 2.790080 2.416549 1.395464 6 7 8 9 10 6 H 0.000000 7 H 2.494427 0.000000 8 H 4.320320 2.493834 0.000000 9 H 4.989175 4.319787 2.493834 0.000000 10 H 4.321903 4.989175 4.320320 2.494427 0.000000 11 H 2.495596 4.321255 4.989364 4.321255 2.495596 12 N 2.166062 3.413402 3.889760 3.413402 2.166062 11 12 11 H 0.000000 12 N 1.099604 0.000000 Stoichiometry C5H6N(1+) Framework group C2V[C2(HCNH),SGV(C4H4)] Deg. of freedom 11 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 1.208358 0.664987 2 6 0 0.000000 1.207656 -0.730173 3 6 0 0.000000 0.000000 -1.427103 4 6 0 0.000000 -1.207656 -0.730173 5 6 0 0.000000 -1.208358 0.664987 6 1 0 0.000000 2.160952 1.214267 7 1 0 0.000000 2.159894 -1.280160 8 1 0 0.000000 0.000000 -2.526783 9 1 0 0.000000 -2.159894 -1.280160 10 1 0 0.000000 -2.160952 1.214267 11 1 0 0.000000 0.000000 2.462581 12 7 0 0.000000 0.000000 1.362977 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6872777 5.4527813 2.7837807 Standard basis: 6-31G(d,p) (6D, 7F) There are 52 symmetry adapted cartesian basis functions of A1 symmetry. There are 12 symmetry adapted cartesian basis functions of A2 symmetry. There are 18 symmetry adapted cartesian basis functions of B1 symmetry. There are 38 symmetry adapted cartesian basis functions of B2 symmetry. There are 52 symmetry adapted basis functions of A1 symmetry. There are 12 symmetry adapted basis functions of A2 symmetry. There are 18 symmetry adapted basis functions of B1 symmetry. There are 38 symmetry adapted basis functions of B2 symmetry. 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 212.7677640123 Hartrees. NAtoms= 12 NActive= 12 NUniq= 8 SFac= 2.25D+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= 120 RedAO= T EigKep= 9.98D-04 NBF= 52 12 18 38 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 52 12 18 38 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (B2) (A1) (B1) (A2) Virtual (B1) (A2) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (B1) (A1) (A1) (B2) (A2) (A1) (A1) (B1) (B2) (A2) (B1) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (A2) (A1) (B1) (A2) (B1) (B1) (A2) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A2) (B1) (B1) (B2) (A1) (A2) (B1) (B2) (A1) (B1) (B2) (A2) (B1) (A1) (B2) (A1) (B2) (A1) (A2) (B1) (B2) (A2) (B1) (B2) (A1) (B2) (A1) (A1) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=33472662. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -248.656999795 A.U. after 15 cycles NFock= 15 Conv=0.36D-09 -V/T= 2.0120 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (B2) (A1) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (B2) (A1) (B1) (A2) Virtual (B1) (A2) (A1) (B1) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (B1) (A1) (A1) (A2) (A1) (B2) (B1) (A1) (B2) (A2) (B1) (A1) (B1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (A2) (A1) (B1) (B1) (A2) (B1) (A2) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (A2) (B1) (B2) (B1) (B2) (A1) (A2) (B1) (B2) (A1) (B1) (B2) (B1) (A2) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (B2) (A2) (B1) (A1) (B2) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -14.64387 -10.46358 -10.46357 -10.41702 -10.40879 Alpha occ. eigenvalues -- -10.40877 -1.18583 -1.02084 -0.98080 -0.85713 Alpha occ. eigenvalues -- -0.84553 -0.77218 -0.70198 -0.69251 -0.66058 Alpha occ. eigenvalues -- -0.64267 -0.62491 -0.57143 -0.57041 -0.50648 Alpha occ. eigenvalues -- -0.47438 Alpha virt. eigenvalues -- -0.26307 -0.21944 -0.14684 -0.07570 -0.07443 Alpha virt. eigenvalues -- -0.05116 -0.04593 -0.01219 0.01207 0.04768 Alpha virt. eigenvalues -- 0.06925 0.09293 0.10283 0.23391 0.24960 Alpha virt. eigenvalues -- 0.30657 0.31420 0.33508 0.35294 0.38692 Alpha virt. eigenvalues -- 0.39422 0.39745 0.40152 0.41214 0.43899 Alpha virt. eigenvalues -- 0.45822 0.49221 0.56401 0.58598 0.60680 Alpha virt. eigenvalues -- 0.62077 0.63163 0.64222 0.70256 0.71107 Alpha virt. eigenvalues -- 0.76127 0.78568 0.86972 0.88953 0.94124 Alpha virt. eigenvalues -- 0.95922 1.02175 1.03505 1.06396 1.16710 Alpha virt. eigenvalues -- 1.17444 1.19817 1.20019 1.21929 1.26636 Alpha virt. eigenvalues -- 1.49420 1.51171 1.54311 1.65748 1.66682 Alpha virt. eigenvalues -- 1.70187 1.72640 1.75232 1.76092 1.76151 Alpha virt. eigenvalues -- 1.81177 1.84826 1.85672 2.05453 2.06667 Alpha virt. eigenvalues -- 2.09660 2.11054 2.13021 2.17433 2.18543 Alpha virt. eigenvalues -- 2.18920 2.22814 2.23510 2.24426 2.26377 Alpha virt. eigenvalues -- 2.26384 2.35342 2.36904 2.38626 2.42147 Alpha virt. eigenvalues -- 2.52886 2.57183 2.57313 2.76572 2.79885 Alpha virt. eigenvalues -- 2.85631 2.92755 3.00608 3.01078 3.10926 Alpha virt. eigenvalues -- 3.23422 3.26169 3.68957 3.86594 3.93846 Alpha virt. eigenvalues -- 3.95829 4.11428 4.20734 4.53117 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.727029 0.543133 -0.034088 -0.032410 -0.051172 0.378325 2 C 0.543133 4.782037 0.516157 -0.025531 -0.032410 -0.026200 3 C -0.034088 0.516157 4.755533 0.516157 -0.034088 0.003354 4 C -0.032410 -0.025531 0.516157 4.782037 0.543133 0.000182 5 C -0.051172 -0.032410 -0.034088 0.543133 4.727029 0.002348 6 H 0.378325 -0.026200 0.003354 0.000182 0.002348 0.470086 7 H -0.033148 0.381070 -0.027464 0.004083 0.000193 -0.003316 8 H 0.004344 -0.033269 0.377370 -0.033269 0.004344 -0.000109 9 H 0.000193 0.004083 -0.027464 0.381070 -0.033148 0.000007 10 H 0.002348 0.000182 0.003354 -0.026200 0.378325 -0.000086 11 H -0.023465 0.002658 -0.000013 0.002658 -0.023465 -0.002997 12 N 0.341042 -0.012811 -0.040583 -0.012811 0.341042 -0.035929 7 8 9 10 11 12 1 C -0.033148 0.004344 0.000193 0.002348 -0.023465 0.341042 2 C 0.381070 -0.033269 0.004083 0.000182 0.002658 -0.012811 3 C -0.027464 0.377370 -0.027464 0.003354 -0.000013 -0.040583 4 C 0.004083 -0.033269 0.381070 -0.026200 0.002658 -0.012811 5 C 0.000193 0.004344 -0.033148 0.378325 -0.023465 0.341042 6 H -0.003316 -0.000109 0.000007 -0.000086 -0.002997 -0.035929 7 H 0.489802 -0.004636 -0.000117 0.000007 -0.000074 0.003078 8 H -0.004636 0.498880 -0.004636 -0.000109 0.000009 -0.000021 9 H -0.000117 -0.004636 0.489802 -0.003316 -0.000074 0.003078 10 H 0.000007 -0.000109 -0.003316 0.470086 -0.002997 -0.035929 11 H -0.000074 0.000009 -0.000074 -0.002997 0.352625 0.332700 12 N 0.003078 -0.000021 0.003078 -0.035929 0.332700 6.629705 Mulliken charges: 1 1 C 0.177869 2 C -0.099099 3 C -0.008226 4 C -0.099099 5 C 0.177869 6 H 0.214335 7 H 0.190521 8 H 0.191102 9 H 0.190521 10 H 0.214335 11 H 0.362434 12 N -0.512561 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.392204 2 C 0.091422 3 C 0.182877 4 C 0.091422 5 C 0.392204 12 N -0.150127 Electronic spatial extent (au): = 443.6940 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 1.9012 Tot= 1.9012 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.7719 YY= -20.0908 ZZ= -15.9502 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -11.8343 YY= 3.8469 ZZ= 7.9874 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 15.6164 XYY= 0.0000 XXY= 0.0000 XXZ= 1.4786 XZZ= 0.0000 YZZ= 0.0000 YYZ= 2.7521 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.5718 YYYY= -204.0640 ZZZZ= -169.6584 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -55.0761 XXZZ= -53.7686 YYZZ= -67.3052 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.127677640123D+02 E-N=-9.918714113460D+02 KE= 2.457130753941D+02 Symmetry A1 KE= 1.599163914633D+02 Symmetry A2 KE= 2.332468577024D+00 Symmetry B1 KE= 5.010037553492D+00 Symmetry B2 KE= 7.845417780025D+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 0.000000000 0.013529649 -0.009348550 2 6 0.000000000 -0.006875583 -0.004331061 3 6 0.000000000 0.000000000 0.009482353 4 6 0.000000000 0.006875583 -0.004331061 5 6 0.000000000 -0.013529649 -0.009348550 6 1 0.000000000 0.013813737 -0.001862382 7 1 0.000000000 0.007531106 -0.008184259 8 1 0.000000000 0.000000000 -0.009517653 9 1 0.000000000 -0.007531106 -0.008184259 10 1 0.000000000 -0.013813737 -0.001862382 11 1 0.000000000 0.000000000 0.055624118 12 7 0.000000000 0.000000000 -0.008136315 ------------------------------------------------------------------- Cartesian Forces: Max 0.055624118 RMS 0.011364754 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.055624118 RMS 0.011879829 Search for a local minimum. Step number 1 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01752 0.01834 0.01934 0.01971 0.02074 Eigenvalues --- 0.02157 0.02158 0.02161 0.02164 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.22000 0.22000 0.22000 0.33718 0.33720 Eigenvalues --- 0.33720 0.33725 0.33725 0.33726 0.42106 Eigenvalues --- 0.42131 0.46391 0.46432 0.46479 0.46550 RFO step: Lambda=-2.03600980D-02 EMin= 1.75178749D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05347773 RMS(Int)= 0.00104244 Iteration 2 RMS(Cart)= 0.00122249 RMS(Int)= 0.00013593 Iteration 3 RMS(Cart)= 0.00000063 RMS(Int)= 0.00013593 ClnCor: largest displacement from symmetrization is 3.57D-11 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63647 -0.01253 0.00000 -0.02585 -0.02585 2.61062 R2 2.07796 -0.01104 0.00000 -0.03086 -0.03086 2.04710 R3 2.63704 -0.03748 0.00000 -0.08134 -0.08113 2.55592 R4 2.63490 0.00135 0.00000 0.00670 0.00648 2.64138 R5 2.07805 -0.01061 0.00000 -0.02969 -0.02969 2.04836 R6 2.63490 0.00135 0.00000 0.00670 0.00648 2.64138 R7 2.07809 -0.00952 0.00000 -0.02662 -0.02662 2.05147 R8 2.63647 -0.01253 0.00000 -0.02585 -0.02585 2.61062 R9 2.07805 -0.01061 0.00000 -0.02969 -0.02969 2.04836 R10 2.07796 -0.01104 0.00000 -0.03086 -0.03086 2.04710 R11 2.63704 -0.03748 0.00000 -0.08134 -0.08113 2.55592 R12 2.07795 -0.05562 0.00000 -0.15554 -0.15554 1.92241 A1 2.09435 0.00904 0.00000 0.05387 0.05376 2.14810 A2 2.09411 -0.00039 0.00000 -0.00965 -0.00943 2.08468 A3 2.09473 -0.00865 0.00000 -0.04422 -0.04433 2.05040 A4 2.09471 -0.00466 0.00000 -0.01136 -0.01157 2.08314 A5 2.09406 -0.00112 0.00000 -0.01345 -0.01334 2.08071 A6 2.09442 0.00578 0.00000 0.02481 0.02491 2.11933 A7 2.09478 -0.00556 0.00000 -0.00705 -0.00748 2.08730 A8 2.09420 0.00278 0.00000 0.00352 0.00374 2.09794 A9 2.09420 0.00278 0.00000 0.00352 0.00374 2.09794 A10 2.09471 -0.00466 0.00000 -0.01136 -0.01157 2.08314 A11 2.09442 0.00578 0.00000 0.02481 0.02491 2.11933 A12 2.09406 -0.00112 0.00000 -0.01345 -0.01334 2.08071 A13 2.09435 0.00904 0.00000 0.05387 0.05376 2.14810 A14 2.09411 -0.00039 0.00000 -0.00965 -0.00943 2.08468 A15 2.09473 -0.00865 0.00000 -0.04422 -0.04433 2.05040 A16 2.09397 0.01566 0.00000 0.04905 0.04947 2.14344 A17 2.09461 -0.00783 0.00000 -0.02453 -0.02474 2.06987 A18 2.09461 -0.00783 0.00000 -0.02453 -0.02474 2.06987 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.055624 0.000015 NO RMS Force 0.011880 0.000010 NO Maximum Displacement 0.264092 0.000060 NO RMS Displacement 0.053611 0.000040 NO Predicted change in Energy=-1.078611D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 -1.187557 -0.658190 2 6 0 0.000000 -1.208007 0.723139 3 6 0 0.000000 0.000000 1.426306 4 6 0 0.000000 1.208007 0.723139 5 6 0 0.000000 1.187557 -0.658190 6 1 0 0.000000 -2.086423 -1.262784 7 1 0 0.000000 -2.161786 1.238157 8 1 0 0.000000 0.000000 2.511899 9 1 0 0.000000 2.161786 1.238157 10 1 0 0.000000 2.086423 -1.262784 11 1 0 0.000000 0.000000 -2.322829 12 7 0 0.000000 0.000000 -1.305533 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381481 0.000000 3 C 2.399045 1.397757 0.000000 4 C 2.765285 2.416014 1.397757 0.000000 5 C 2.375115 2.765285 2.399045 1.381481 0.000000 6 H 1.083279 2.171521 3.403582 3.846708 3.329336 7 H 2.131961 1.083946 2.169958 3.408922 3.848926 8 H 3.385227 2.158459 1.085593 2.158459 3.385227 9 H 3.848926 3.408922 2.169958 1.083946 2.131961 10 H 3.329336 3.846708 3.403582 2.171521 1.083279 11 H 2.044826 3.276767 3.749135 3.276767 2.044826 12 N 1.352533 2.361100 2.731839 2.361100 1.352533 6 7 8 9 10 6 H 0.000000 7 H 2.502077 0.000000 8 H 4.312934 2.509131 0.000000 9 H 4.929705 4.323572 2.509131 0.000000 10 H 4.172846 4.929705 4.312934 2.502077 0.000000 11 H 2.340269 4.165806 4.834728 4.165806 2.340269 12 N 2.086861 3.338215 3.817433 3.338215 2.086861 11 12 11 H 0.000000 12 N 1.017296 0.000000 Stoichiometry C5H6N(1+) Framework group C2V[C2(HCNH),SGV(C4H4)] Deg. of freedom 11 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 1.187557 0.666058 2 6 0 0.000000 1.208007 -0.715271 3 6 0 0.000000 0.000000 -1.418439 4 6 0 0.000000 -1.208007 -0.715271 5 6 0 0.000000 -1.187557 0.666058 6 1 0 0.000000 2.086423 1.270652 7 1 0 0.000000 2.161786 -1.230290 8 1 0 0.000000 0.000000 -2.504032 9 1 0 0.000000 -2.161786 -1.230290 10 1 0 0.000000 -2.086423 1.270652 11 1 0 0.000000 0.000000 2.330697 12 7 0 0.000000 0.000000 1.313401 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8046857 5.6578056 2.8651523 Standard basis: 6-31G(d,p) (6D, 7F) There are 52 symmetry adapted cartesian basis functions of A1 symmetry. There are 12 symmetry adapted cartesian basis functions of A2 symmetry. There are 18 symmetry adapted cartesian basis functions of B1 symmetry. There are 38 symmetry adapted cartesian basis functions of B2 symmetry. There are 52 symmetry adapted basis functions of A1 symmetry. There are 12 symmetry adapted basis functions of A2 symmetry. There are 18 symmetry adapted basis functions of B1 symmetry. There are 38 symmetry adapted basis functions of B2 symmetry. 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 216.1004319688 Hartrees. NAtoms= 12 NActive= 12 NUniq= 8 SFac= 2.25D+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= 120 RedAO= T EigKep= 9.10D-04 NBF= 52 12 18 38 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 52 12 18 38 Initial guess from the checkpoint file: "chk.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) (B2) (A1) (A1) (B2) (B1) (B2) (A1) (B1) (A2) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=33472662. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -248.667979039 A.U. after 13 cycles NFock= 13 Conv=0.64D-09 -V/T= 2.0100 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 0.000000000 -0.001229633 -0.001472090 2 6 0.000000000 -0.001328135 0.002679969 3 6 0.000000000 0.000000000 -0.000459531 4 6 0.000000000 0.001328135 0.002679969 5 6 0.000000000 0.001229633 -0.001472090 6 1 0.000000000 0.000914621 -0.001352415 7 1 0.000000000 0.000205381 -0.000050923 8 1 0.000000000 0.000000000 -0.000329546 9 1 0.000000000 -0.000205381 -0.000050923 10 1 0.000000000 -0.000914621 -0.001352415 11 1 0.000000000 0.000000000 0.000374335 12 7 0.000000000 0.000000000 0.000805659 ------------------------------------------------------------------- Cartesian Forces: Max 0.002679969 RMS 0.000939564 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002229327 RMS 0.000769703 Search for a local minimum. Step number 2 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.10D-02 DEPred=-1.08D-02 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 2.42D-01 DXNew= 5.0454D-01 7.2660D-01 Trust test= 1.02D+00 RLast= 2.42D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01752 0.01827 0.01947 0.01985 0.02071 Eigenvalues --- 0.02158 0.02158 0.02161 0.02164 0.15728 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16044 Eigenvalues --- 0.21803 0.22000 0.22036 0.33710 0.33720 Eigenvalues --- 0.33720 0.33725 0.33725 0.34713 0.41848 Eigenvalues --- 0.42090 0.46318 0.46390 0.46549 0.48182 RFO step: Lambda=-1.21876448D-04 EMin= 1.75178749D-02 Quartic linear search produced a step of 0.02124. Iteration 1 RMS(Cart)= 0.00534350 RMS(Int)= 0.00003103 Iteration 2 RMS(Cart)= 0.00003235 RMS(Int)= 0.00000311 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000311 ClnCor: largest displacement from symmetrization is 8.79D-12 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61062 0.00223 -0.00055 0.00542 0.00487 2.61549 R2 2.04710 0.00000 -0.00066 0.00065 -0.00001 2.04709 R3 2.55592 -0.00030 -0.00172 0.00084 -0.00088 2.55503 R4 2.64138 0.00106 0.00014 0.00233 0.00246 2.64384 R5 2.04836 -0.00020 -0.00063 0.00002 -0.00061 2.04775 R6 2.64138 0.00106 0.00014 0.00233 0.00246 2.64384 R7 2.05147 -0.00033 -0.00057 -0.00043 -0.00099 2.05048 R8 2.61062 0.00223 -0.00055 0.00542 0.00487 2.61549 R9 2.04836 -0.00020 -0.00063 0.00002 -0.00061 2.04775 R10 2.04710 0.00000 -0.00066 0.00065 -0.00001 2.04709 R11 2.55592 -0.00030 -0.00172 0.00084 -0.00088 2.55503 R12 1.92241 -0.00037 -0.00330 0.00220 -0.00110 1.92131 A1 2.14810 0.00189 0.00114 0.01037 0.01151 2.15961 A2 2.08468 -0.00043 -0.00020 -0.00207 -0.00227 2.08241 A3 2.05040 -0.00146 -0.00094 -0.00830 -0.00924 2.04116 A4 2.08314 -0.00087 -0.00025 -0.00347 -0.00372 2.07942 A5 2.08071 0.00049 -0.00028 0.00260 0.00231 2.08303 A6 2.11933 0.00038 0.00053 0.00087 0.00140 2.12074 A7 2.08730 0.00105 -0.00016 0.00567 0.00550 2.09280 A8 2.09794 -0.00053 0.00008 -0.00283 -0.00275 2.09519 A9 2.09794 -0.00053 0.00008 -0.00283 -0.00275 2.09519 A10 2.08314 -0.00087 -0.00025 -0.00347 -0.00372 2.07942 A11 2.11933 0.00038 0.00053 0.00087 0.00140 2.12074 A12 2.08071 0.00049 -0.00028 0.00260 0.00231 2.08303 A13 2.14810 0.00189 0.00114 0.01037 0.01151 2.15961 A14 2.08468 -0.00043 -0.00020 -0.00207 -0.00227 2.08241 A15 2.05040 -0.00146 -0.00094 -0.00830 -0.00924 2.04116 A16 2.14344 0.00155 0.00105 0.00541 0.00647 2.14991 A17 2.06987 -0.00078 -0.00053 -0.00271 -0.00324 2.06664 A18 2.06987 -0.00078 -0.00053 -0.00271 -0.00324 2.06664 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002229 0.000015 NO RMS Force 0.000770 0.000010 NO Maximum Displacement 0.020805 0.000060 NO RMS Displacement 0.005341 0.000040 NO Predicted change in Energy=-6.894263D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 -1.189235 -0.658033 2 6 0 0.000000 -1.211064 0.725853 3 6 0 0.000000 0.000000 1.426348 4 6 0 0.000000 1.211064 0.725853 5 6 0 0.000000 1.189235 -0.658033 6 1 0 0.000000 -2.080484 -1.273794 7 1 0 0.000000 -2.163864 1.242000 8 1 0 0.000000 0.000000 2.511416 9 1 0 0.000000 2.163864 1.242000 10 1 0 0.000000 2.080484 -1.273794 11 1 0 0.000000 0.000000 -2.318022 12 7 0 0.000000 0.000000 -1.301308 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384059 0.000000 3 C 2.399776 1.399060 0.000000 4 C 2.770664 2.422128 1.399060 0.000000 5 C 2.378470 2.770664 2.399776 1.384059 0.000000 6 H 1.083276 2.180477 3.408692 3.851348 3.327195 7 H 2.135422 1.083621 2.171702 3.414168 3.854010 8 H 3.385217 2.157525 1.085068 2.157525 3.385217 9 H 3.854010 3.414168 2.171702 1.083621 2.135422 10 H 3.327195 3.851348 3.408692 2.180477 1.083276 11 H 2.042019 3.275950 3.744370 3.275950 2.042019 12 N 1.352066 2.361368 2.727656 2.361368 1.352066 6 7 8 9 10 6 H 0.000000 7 H 2.517175 0.000000 8 H 4.319286 2.508730 0.000000 9 H 4.933934 4.327727 2.508730 0.000000 10 H 4.160969 4.933934 4.319286 2.517175 0.000000 11 H 2.327838 4.166060 4.829438 4.166060 2.327838 12 N 2.080666 3.339269 3.812724 3.339269 2.080666 11 12 11 H 0.000000 12 N 1.016714 0.000000 Stoichiometry C5H6N(1+) Framework group C2V[C2(HCNH),SGV(C4H4)] Deg. of freedom 11 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 1.189235 0.667163 2 6 0 0.000000 1.211064 -0.716723 3 6 0 0.000000 0.000000 -1.417218 4 6 0 0.000000 -1.211064 -0.716723 5 6 0 0.000000 -1.189235 0.667163 6 1 0 0.000000 2.080484 1.282924 7 1 0 0.000000 2.163864 -1.232870 8 1 0 0.000000 0.000000 -2.502287 9 1 0 0.000000 -2.163864 -1.232870 10 1 0 0.000000 -2.080484 1.282924 11 1 0 0.000000 0.000000 2.327152 12 7 0 0.000000 0.000000 1.310437 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7886337 5.6587291 2.8614722 Standard basis: 6-31G(d,p) (6D, 7F) There are 52 symmetry adapted cartesian basis functions of A1 symmetry. There are 12 symmetry adapted cartesian basis functions of A2 symmetry. There are 18 symmetry adapted cartesian basis functions of B1 symmetry. There are 38 symmetry adapted cartesian basis functions of B2 symmetry. There are 52 symmetry adapted basis functions of A1 symmetry. There are 12 symmetry adapted basis functions of A2 symmetry. There are 18 symmetry adapted basis functions of B1 symmetry. There are 38 symmetry adapted basis functions of B2 symmetry. 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 215.9779754463 Hartrees. NAtoms= 12 NActive= 12 NUniq= 8 SFac= 2.25D+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= 120 RedAO= T EigKep= 9.13D-04 NBF= 52 12 18 38 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 52 12 18 38 Initial guess from the checkpoint file: "chk.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) (B2) (A1) (A1) (B2) (B1) (B2) (A1) (B1) (A2) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=33472662. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -248.668056160 A.U. after 11 cycles NFock= 11 Conv=0.73D-09 -V/T= 2.0101 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 0.000000000 -0.000643667 0.000365139 2 6 0.000000000 0.000100847 0.000128093 3 6 0.000000000 0.000000000 -0.000896836 4 6 0.000000000 -0.000100847 0.000128093 5 6 0.000000000 0.000643667 0.000365139 6 1 0.000000000 0.000189799 -0.000239822 7 1 0.000000000 0.000085927 0.000055304 8 1 0.000000000 0.000000000 0.000086422 9 1 0.000000000 -0.000085927 0.000055304 10 1 0.000000000 -0.000189799 -0.000239822 11 1 0.000000000 0.000000000 -0.000140291 12 7 0.000000000 0.000000000 0.000333276 ------------------------------------------------------------------- Cartesian Forces: Max 0.000896836 RMS 0.000252703 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000499550 RMS 0.000170908 Search for a local minimum. Step number 3 out of a maximum of 64 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 DE= -7.71D-05 DEPred=-6.89D-05 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 2.57D-02 DXNew= 8.4853D-01 7.7108D-02 Trust test= 1.12D+00 RLast= 2.57D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.01752 0.01826 0.01950 0.01988 0.02070 Eigenvalues --- 0.02158 0.02158 0.02161 0.02164 0.13145 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16170 Eigenvalues --- 0.20265 0.22000 0.22039 0.33702 0.33720 Eigenvalues --- 0.33723 0.33725 0.33758 0.35067 0.42116 Eigenvalues --- 0.43772 0.46390 0.46549 0.46869 0.50617 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-3.69163802D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.17555 -0.17555 Iteration 1 RMS(Cart)= 0.00142508 RMS(Int)= 0.00000210 Iteration 2 RMS(Cart)= 0.00000238 RMS(Int)= 0.00000005 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000005 ClnCor: largest displacement from symmetrization is 8.89D-12 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61549 -0.00022 0.00086 -0.00122 -0.00037 2.61512 R2 2.04709 -0.00002 0.00000 -0.00008 -0.00008 2.04702 R3 2.55503 0.00022 -0.00015 0.00069 0.00054 2.55557 R4 2.64384 -0.00023 0.00043 -0.00097 -0.00054 2.64330 R5 2.04775 -0.00005 -0.00011 -0.00010 -0.00021 2.04754 R6 2.64384 -0.00023 0.00043 -0.00097 -0.00054 2.64330 R7 2.05048 0.00009 -0.00017 0.00042 0.00025 2.05073 R8 2.61549 -0.00022 0.00086 -0.00122 -0.00037 2.61512 R9 2.04775 -0.00005 -0.00011 -0.00010 -0.00021 2.04754 R10 2.04709 -0.00002 0.00000 -0.00008 -0.00008 2.04702 R11 2.55503 0.00022 -0.00015 0.00069 0.00054 2.55557 R12 1.92131 0.00014 -0.00019 0.00059 0.00040 1.92171 A1 2.15961 0.00044 0.00202 0.00138 0.00340 2.16301 A2 2.08241 -0.00026 -0.00040 -0.00098 -0.00137 2.08104 A3 2.04116 -0.00018 -0.00162 -0.00040 -0.00202 2.03914 A4 2.07942 -0.00015 -0.00065 -0.00044 -0.00109 2.07833 A5 2.08303 0.00017 0.00041 0.00084 0.00125 2.08428 A6 2.12074 -0.00002 0.00025 -0.00040 -0.00016 2.12058 A7 2.09280 0.00050 0.00097 0.00167 0.00263 2.09544 A8 2.09519 -0.00025 -0.00048 -0.00083 -0.00132 2.09387 A9 2.09519 -0.00025 -0.00048 -0.00083 -0.00132 2.09387 A10 2.07942 -0.00015 -0.00065 -0.00044 -0.00109 2.07833 A11 2.12074 -0.00002 0.00025 -0.00040 -0.00016 2.12058 A12 2.08303 0.00017 0.00041 0.00084 0.00125 2.08428 A13 2.15961 0.00044 0.00202 0.00138 0.00340 2.16301 A14 2.08241 -0.00026 -0.00040 -0.00098 -0.00137 2.08104 A15 2.04116 -0.00018 -0.00162 -0.00040 -0.00202 2.03914 A16 2.14991 0.00033 0.00114 0.00116 0.00230 2.15221 A17 2.06664 -0.00017 -0.00057 -0.00058 -0.00115 2.06549 A18 2.06664 -0.00017 -0.00057 -0.00058 -0.00115 2.06549 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000500 0.000015 NO RMS Force 0.000171 0.000010 NO Maximum Displacement 0.004483 0.000060 NO RMS Displacement 0.001425 0.000040 NO Predicted change in Energy=-4.547572D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 -1.190224 -0.657606 2 6 0 0.000000 -1.211739 0.726090 3 6 0 0.000000 0.000000 1.424847 4 6 0 0.000000 1.211739 0.726090 5 6 0 0.000000 1.190224 -0.657606 6 1 0 0.000000 -2.079483 -1.276166 7 1 0 0.000000 -2.163681 1.243588 8 1 0 0.000000 0.000000 2.510048 9 1 0 0.000000 2.163681 1.243588 10 1 0 0.000000 2.079483 -1.276166 11 1 0 0.000000 0.000000 -2.316573 12 7 0 0.000000 0.000000 -1.299649 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383863 0.000000 3 C 2.398592 1.398775 0.000000 4 C 2.772011 2.423478 1.398775 0.000000 5 C 2.380449 2.772011 2.398592 1.383863 0.000000 6 H 1.083235 2.182203 3.408771 3.852424 3.327702 7 H 2.135920 1.083512 2.171260 3.414860 3.855285 8 H 3.383883 2.156575 1.085201 2.156575 3.383883 9 H 3.855285 3.414860 2.171260 1.083512 2.135920 10 H 3.327702 3.852424 3.408771 2.182203 1.083235 11 H 2.041766 3.275074 3.741420 3.275074 2.041766 12 N 1.352351 2.360494 2.724496 2.360494 1.352351 6 7 8 9 10 6 H 0.000000 7 H 2.521160 0.000000 8 H 4.319683 2.507078 0.000000 9 H 4.934937 4.327363 2.507078 0.000000 10 H 4.158966 4.934937 4.319683 2.521160 0.000000 11 H 2.325230 4.166085 4.826621 4.166085 2.325230 12 N 2.079615 3.339097 3.809697 3.339097 2.079615 11 12 11 H 0.000000 12 N 1.016924 0.000000 Stoichiometry C5H6N(1+) Framework group C2V[C2(HCNH),SGV(C4H4)] Deg. of freedom 11 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 1.190224 0.666947 2 6 0 0.000000 1.211739 -0.716749 3 6 0 0.000000 0.000000 -1.415506 4 6 0 0.000000 -1.211739 -0.716749 5 6 0 0.000000 -1.190224 0.666947 6 1 0 0.000000 2.079483 1.285507 7 1 0 0.000000 2.163681 -1.234247 8 1 0 0.000000 0.000000 -2.500707 9 1 0 0.000000 -2.163681 -1.234247 10 1 0 0.000000 -2.079483 1.285507 11 1 0 0.000000 0.000000 2.325914 12 7 0 0.000000 0.000000 1.308990 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7829526 5.6657625 2.8618789 Standard basis: 6-31G(d,p) (6D, 7F) There are 52 symmetry adapted cartesian basis functions of A1 symmetry. There are 12 symmetry adapted cartesian basis functions of A2 symmetry. There are 18 symmetry adapted cartesian basis functions of B1 symmetry. There are 38 symmetry adapted cartesian basis functions of B2 symmetry. There are 52 symmetry adapted basis functions of A1 symmetry. There are 12 symmetry adapted basis functions of A2 symmetry. There are 18 symmetry adapted basis functions of B1 symmetry. There are 38 symmetry adapted basis functions of B2 symmetry. 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 215.9890645014 Hartrees. NAtoms= 12 NActive= 12 NUniq= 8 SFac= 2.25D+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= 120 RedAO= T EigKep= 9.11D-04 NBF= 52 12 18 38 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 52 12 18 38 Initial guess from the checkpoint file: "chk.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) (B2) (A1) (A1) (B2) (B1) (B2) (A1) (B1) (A2) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) Keep R1 ints in memory in symmetry-blocked form, NReq=33472662. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -248.668060840 A.U. after 9 cycles NFock= 9 Conv=0.43D-09 -V/T= 2.0101 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 0.000000000 -0.000019167 0.000077142 2 6 0.000000000 0.000026901 -0.000055091 3 6 0.000000000 0.000000000 -0.000032481 4 6 0.000000000 -0.000026901 -0.000055091 5 6 0.000000000 0.000019167 0.000077142 6 1 0.000000000 0.000010956 -0.000018129 7 1 0.000000000 0.000013918 0.000056100 8 1 0.000000000 0.000000000 0.000028805 9 1 0.000000000 -0.000013918 0.000056100 10 1 0.000000000 -0.000010956 -0.000018129 11 1 0.000000000 0.000000000 0.000038418 12 7 0.000000000 0.000000000 -0.000154786 ------------------------------------------------------------------- Cartesian Forces: Max 0.000154786 RMS 0.000039106 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000063583 RMS 0.000023683 Search for a local minimum. Step number 4 out of a maximum of 64 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= -4.68D-06 DEPred=-4.55D-06 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 7.79D-03 DXNew= 8.4853D-01 2.3365D-02 Trust test= 1.03D+00 RLast= 7.79D-03 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.01752 0.01826 0.01950 0.01989 0.02070 Eigenvalues --- 0.02158 0.02158 0.02161 0.02164 0.12011 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16444 Eigenvalues --- 0.21260 0.22000 0.22151 0.33716 0.33720 Eigenvalues --- 0.33725 0.33750 0.33792 0.34754 0.42126 Eigenvalues --- 0.42525 0.46390 0.46549 0.46605 0.51723 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-6.42771277D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.03634 -0.03906 0.00272 Iteration 1 RMS(Cart)= 0.00018009 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 9.01D-12 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61512 0.00000 -0.00003 0.00003 0.00000 2.61513 R2 2.04702 0.00000 0.00000 0.00000 0.00000 2.04702 R3 2.55557 0.00004 0.00002 0.00009 0.00011 2.55569 R4 2.64330 -0.00005 -0.00003 -0.00009 -0.00011 2.64319 R5 2.04754 0.00001 -0.00001 0.00004 0.00004 2.04758 R6 2.64330 -0.00005 -0.00003 -0.00009 -0.00011 2.64319 R7 2.05073 0.00003 0.00001 0.00008 0.00009 2.05082 R8 2.61512 0.00000 -0.00003 0.00003 0.00000 2.61513 R9 2.04754 0.00001 -0.00001 0.00004 0.00004 2.04758 R10 2.04702 0.00000 0.00000 0.00000 0.00000 2.04702 R11 2.55557 0.00004 0.00002 0.00009 0.00011 2.55569 R12 1.92171 -0.00004 0.00002 -0.00014 -0.00012 1.92159 A1 2.16301 0.00002 0.00009 0.00010 0.00019 2.16320 A2 2.08104 0.00001 -0.00004 0.00008 0.00004 2.08107 A3 2.03914 -0.00003 -0.00005 -0.00017 -0.00022 2.03892 A4 2.07833 0.00001 -0.00003 0.00004 0.00001 2.07834 A5 2.08428 0.00005 0.00004 0.00033 0.00037 2.08465 A6 2.12058 -0.00006 -0.00001 -0.00038 -0.00039 2.12019 A7 2.09544 0.00001 0.00008 -0.00004 0.00004 2.09548 A8 2.09387 0.00000 -0.00004 0.00002 -0.00002 2.09385 A9 2.09387 0.00000 -0.00004 0.00002 -0.00002 2.09385 A10 2.07833 0.00001 -0.00003 0.00004 0.00001 2.07834 A11 2.12058 -0.00006 -0.00001 -0.00038 -0.00039 2.12019 A12 2.08428 0.00005 0.00004 0.00033 0.00037 2.08465 A13 2.16301 0.00002 0.00009 0.00010 0.00019 2.16320 A14 2.08104 0.00001 -0.00004 0.00008 0.00004 2.08107 A15 2.03914 -0.00003 -0.00005 -0.00017 -0.00022 2.03892 A16 2.15221 -0.00005 0.00007 -0.00020 -0.00014 2.15207 A17 2.06549 0.00002 -0.00003 0.00010 0.00007 2.06556 A18 2.06549 0.00002 -0.00003 0.00010 0.00007 2.06556 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000064 0.000015 NO RMS Force 0.000024 0.000010 NO Maximum Displacement 0.000706 0.000060 NO RMS Displacement 0.000180 0.000040 NO Predicted change in Energy=-7.231352D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 -1.190233 -0.657632 2 6 0 0.000000 -1.211702 0.726067 3 6 0 0.000000 0.000000 1.424768 4 6 0 0.000000 1.211702 0.726067 5 6 0 0.000000 1.190233 -0.657632 6 1 0 0.000000 -2.079397 -1.276330 7 1 0 0.000000 -2.163451 1.243962 8 1 0 0.000000 0.000000 2.510016 9 1 0 0.000000 2.163451 1.243962 10 1 0 0.000000 2.079397 -1.276330 11 1 0 0.000000 0.000000 -2.316646 12 7 0 0.000000 0.000000 -1.299785 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383865 0.000000 3 C 2.398550 1.398715 0.000000 4 C 2.771987 2.423403 1.398715 0.000000 5 C 2.380466 2.771987 2.398550 1.383865 0.000000 6 H 1.083236 2.182312 3.408786 3.852391 3.327651 7 H 2.136168 1.083533 2.170993 3.414655 3.855289 8 H 3.383880 2.156547 1.085248 2.156547 3.383880 9 H 3.855289 3.414655 2.170993 1.083533 2.136168 10 H 3.327651 3.852391 3.408786 2.182312 1.083236 11 H 2.041808 3.275106 3.741414 3.275106 2.041808 12 N 1.352411 2.360571 2.724553 2.360571 1.352411 6 7 8 9 10 6 H 0.000000 7 H 2.521693 0.000000 8 H 4.319757 2.506674 0.000000 9 H 4.934940 4.326903 2.506674 0.000000 10 H 4.158793 4.934940 4.319757 2.521693 0.000000 11 H 2.325112 4.166347 4.826661 4.166347 2.325112 12 N 2.079529 3.339337 3.809801 3.339337 2.079529 11 12 11 H 0.000000 12 N 1.016860 0.000000 Stoichiometry C5H6N(1+) Framework group C2V[C2(HCNH),SGV(C4H4)] Deg. of freedom 11 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 1.190233 0.666933 2 6 0 0.000000 1.211702 -0.716765 3 6 0 0.000000 0.000000 -1.415467 4 6 0 0.000000 -1.211702 -0.716765 5 6 0 0.000000 -1.190233 0.666933 6 1 0 0.000000 2.079397 1.285631 7 1 0 0.000000 2.163451 -1.234660 8 1 0 0.000000 0.000000 -2.500714 9 1 0 0.000000 -2.163451 -1.234660 10 1 0 0.000000 -2.079397 1.285631 11 1 0 0.000000 0.000000 2.325947 12 7 0 0.000000 0.000000 1.309087 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7832459 5.6654305 2.8618660 Standard basis: 6-31G(d,p) (6D, 7F) There are 52 symmetry adapted cartesian basis functions of A1 symmetry. There are 12 symmetry adapted cartesian basis functions of A2 symmetry. There are 18 symmetry adapted cartesian basis functions of B1 symmetry. There are 38 symmetry adapted cartesian basis functions of B2 symmetry. There are 52 symmetry adapted basis functions of A1 symmetry. There are 12 symmetry adapted basis functions of A2 symmetry. There are 18 symmetry adapted basis functions of B1 symmetry. There are 38 symmetry adapted basis functions of B2 symmetry. 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 215.9884572224 Hartrees. NAtoms= 12 NActive= 12 NUniq= 8 SFac= 2.25D+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= 120 RedAO= T EigKep= 9.11D-04 NBF= 52 12 18 38 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 52 12 18 38 Initial guess from the checkpoint file: "chk.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) (B2) (A1) (A1) (B2) (B1) (B2) (A1) (B1) (A2) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) Keep R1 ints in memory in symmetry-blocked form, NReq=33472662. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -248.668060914 A.U. after 7 cycles NFock= 7 Conv=0.65D-09 -V/T= 2.0101 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 0.000000000 -0.000000115 0.000021978 2 6 0.000000000 -0.000015810 -0.000040526 3 6 0.000000000 0.000000000 0.000022205 4 6 0.000000000 0.000015810 -0.000040526 5 6 0.000000000 0.000000115 0.000021978 6 1 0.000000000 -0.000003996 0.000002261 7 1 0.000000000 0.000003180 0.000006057 8 1 0.000000000 0.000000000 -0.000003634 9 1 0.000000000 -0.000003180 0.000006057 10 1 0.000000000 0.000003996 0.000002261 11 1 0.000000000 0.000000000 -0.000012103 12 7 0.000000000 0.000000000 0.000013992 ------------------------------------------------------------------- Cartesian Forces: Max 0.000040526 RMS 0.000012622 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000025127 RMS 0.000006266 Search for a local minimum. Step number 5 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -7.42D-08 DEPred=-7.23D-08 R= 1.03D+00 Trust test= 1.03D+00 RLast= 9.26D-04 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 0 Eigenvalues --- 0.01752 0.01826 0.01951 0.01989 0.02070 Eigenvalues --- 0.02158 0.02158 0.02161 0.02164 0.11659 Eigenvalues --- 0.15114 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.21213 0.22000 0.22286 0.33718 0.33720 Eigenvalues --- 0.33725 0.33750 0.33873 0.35665 0.42126 Eigenvalues --- 0.43224 0.46390 0.46549 0.48576 0.52270 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.01110 0.00098 -0.01699 0.00491 Iteration 1 RMS(Cart)= 0.00001996 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 9.07D-12 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61513 -0.00003 -0.00003 -0.00002 -0.00005 2.61508 R2 2.04702 0.00000 0.00000 0.00001 0.00001 2.04702 R3 2.55569 0.00001 0.00001 0.00000 0.00002 2.55570 R4 2.64319 0.00001 -0.00002 0.00005 0.00003 2.64321 R5 2.04758 0.00000 0.00000 0.00000 0.00000 2.04758 R6 2.64319 0.00001 -0.00002 0.00005 0.00003 2.64321 R7 2.05082 0.00000 0.00001 -0.00002 -0.00001 2.05081 R8 2.61513 -0.00003 -0.00003 -0.00002 -0.00005 2.61508 R9 2.04758 0.00000 0.00000 0.00000 0.00000 2.04758 R10 2.04702 0.00000 0.00000 0.00001 0.00001 2.04702 R11 2.55569 0.00001 0.00001 0.00000 0.00002 2.55570 R12 1.92159 0.00001 0.00001 0.00002 0.00003 1.92162 A1 2.16320 0.00000 -0.00001 0.00000 -0.00002 2.16318 A2 2.08107 0.00000 -0.00001 0.00000 0.00000 2.08107 A3 2.03892 0.00000 0.00002 0.00000 0.00002 2.03894 A4 2.07834 0.00000 0.00001 0.00000 0.00000 2.07834 A5 2.08465 0.00001 0.00001 0.00005 0.00006 2.08471 A6 2.12019 -0.00001 -0.00001 -0.00004 -0.00006 2.12014 A7 2.09548 0.00000 0.00001 -0.00001 -0.00001 2.09547 A8 2.09385 0.00000 0.00000 0.00001 0.00000 2.09386 A9 2.09385 0.00000 0.00000 0.00001 0.00000 2.09386 A10 2.07834 0.00000 0.00001 0.00000 0.00000 2.07834 A11 2.12019 -0.00001 -0.00001 -0.00004 -0.00006 2.12014 A12 2.08465 0.00001 0.00001 0.00005 0.00006 2.08471 A13 2.16320 0.00000 -0.00001 0.00000 -0.00002 2.16318 A14 2.08107 0.00000 -0.00001 0.00000 0.00000 2.08107 A15 2.03892 0.00000 0.00002 0.00000 0.00002 2.03894 A16 2.15207 0.00000 -0.00001 0.00001 0.00001 2.15208 A17 2.06556 0.00000 0.00000 -0.00001 0.00000 2.06555 A18 2.06556 0.00000 0.00000 -0.00001 0.00000 2.06555 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000025 0.000015 NO RMS Force 0.000006 0.000010 YES Maximum Displacement 0.000054 0.000060 YES RMS Displacement 0.000020 0.000040 YES Predicted change in Energy=-2.931696D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 -1.190242 -0.657629 2 6 0 0.000000 -1.211712 0.726042 3 6 0 0.000000 0.000000 1.424753 4 6 0 0.000000 1.211712 0.726042 5 6 0 0.000000 1.190242 -0.657629 6 1 0 0.000000 -2.079419 -1.276315 7 1 0 0.000000 -2.163434 1.243990 8 1 0 0.000000 0.000000 2.509996 9 1 0 0.000000 2.163434 1.243990 10 1 0 0.000000 2.079419 -1.276315 11 1 0 0.000000 0.000000 -2.316657 12 7 0 0.000000 0.000000 -1.299782 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383838 0.000000 3 C 2.398540 1.398729 0.000000 4 C 2.771990 2.423423 1.398729 0.000000 5 C 2.380485 2.771990 2.398540 1.383838 0.000000 6 H 1.083239 2.182281 3.408776 3.852398 3.327680 7 H 2.136178 1.083533 2.170972 3.414656 3.855295 8 H 3.383863 2.156557 1.085243 2.156557 3.383863 9 H 3.855295 3.414656 2.170972 1.083533 2.136178 10 H 3.327680 3.852398 3.408776 2.182281 1.083239 11 H 2.041825 3.275098 3.741411 3.275098 2.041825 12 N 1.352419 2.360553 2.724535 2.360553 1.352419 6 7 8 9 10 6 H 0.000000 7 H 2.521705 0.000000 8 H 4.319738 2.506635 0.000000 9 H 4.934950 4.326867 2.506635 0.000000 10 H 4.158837 4.934950 4.319738 2.521705 0.000000 11 H 2.325144 4.166372 4.826654 4.166372 2.325144 12 N 2.079551 3.339344 3.809778 3.339344 2.079551 11 12 11 H 0.000000 12 N 1.016875 0.000000 Stoichiometry C5H6N(1+) Framework group C2V[C2(HCNH),SGV(C4H4)] Deg. of freedom 11 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 1.190242 0.666925 2 6 0 0.000000 1.211712 -0.716747 3 6 0 0.000000 0.000000 -1.415458 4 6 0 0.000000 -1.211712 -0.716747 5 6 0 0.000000 -1.190242 0.666925 6 1 0 0.000000 2.079419 1.285610 7 1 0 0.000000 2.163434 -1.234695 8 1 0 0.000000 0.000000 -2.500701 9 1 0 0.000000 -2.163434 -1.234695 10 1 0 0.000000 -2.079419 1.285610 11 1 0 0.000000 0.000000 2.325952 12 7 0 0.000000 0.000000 1.309077 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7831691 5.6655282 2.8618721 Standard basis: 6-31G(d,p) (6D, 7F) There are 52 symmetry adapted cartesian basis functions of A1 symmetry. There are 12 symmetry adapted cartesian basis functions of A2 symmetry. There are 18 symmetry adapted cartesian basis functions of B1 symmetry. There are 38 symmetry adapted cartesian basis functions of B2 symmetry. There are 52 symmetry adapted basis functions of A1 symmetry. There are 12 symmetry adapted basis functions of A2 symmetry. There are 18 symmetry adapted basis functions of B1 symmetry. There are 38 symmetry adapted basis functions of B2 symmetry. 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 215.9885767328 Hartrees. NAtoms= 12 NActive= 12 NUniq= 8 SFac= 2.25D+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= 120 RedAO= T EigKep= 9.11D-04 NBF= 52 12 18 38 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 52 12 18 38 Initial guess from the checkpoint file: "chk.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) (B2) (A1) (A1) (B2) (B1) (B2) (A1) (B1) (A2) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) Keep R1 ints in memory in symmetry-blocked form, NReq=33472662. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -248.668060917 A.U. after 7 cycles NFock= 7 Conv=0.49D-09 -V/T= 2.0101 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 0.000000000 0.000002675 -0.000000048 2 6 0.000000000 -0.000004095 -0.000004704 3 6 0.000000000 0.000000000 0.000005530 4 6 0.000000000 0.000004095 -0.000004704 5 6 0.000000000 -0.000002675 -0.000000048 6 1 0.000000000 -0.000000289 0.000000547 7 1 0.000000000 0.000000933 0.000000749 8 1 0.000000000 0.000000000 -0.000000883 9 1 0.000000000 -0.000000933 0.000000749 10 1 0.000000000 0.000000289 0.000000547 11 1 0.000000000 0.000000000 0.000001244 12 7 0.000000000 0.000000000 0.000001023 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005530 RMS 0.000001898 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002903 RMS 0.000000880 Search for a local minimum. Step number 6 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -3.18D-09 DEPred=-2.93D-09 R= 1.09D+00 Trust test= 1.09D+00 RLast= 1.51D-04 DXMaxT set to 5.05D-01 ITU= 0 0 1 1 1 0 Eigenvalues --- 0.01752 0.01826 0.01951 0.01989 0.02070 Eigenvalues --- 0.02158 0.02158 0.02161 0.02164 0.11531 Eigenvalues --- 0.13934 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.21189 0.22000 0.22324 0.33720 0.33721 Eigenvalues --- 0.33725 0.33741 0.33914 0.36013 0.42126 Eigenvalues --- 0.43675 0.46390 0.46549 0.48107 0.52375 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.16185 -0.16067 -0.00459 0.00424 -0.00083 Iteration 1 RMS(Cart)= 0.00000243 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.15D-13 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61508 0.00000 0.00000 0.00000 0.00000 2.61507 R2 2.04702 0.00000 0.00000 0.00000 0.00000 2.04702 R3 2.55570 0.00000 0.00000 0.00000 0.00000 2.55570 R4 2.64321 0.00000 0.00001 0.00000 0.00001 2.64322 R5 2.04758 0.00000 0.00000 0.00000 0.00000 2.04758 R6 2.64321 0.00000 0.00001 0.00000 0.00001 2.64322 R7 2.05081 0.00000 0.00000 0.00000 0.00000 2.05081 R8 2.61508 0.00000 0.00000 0.00000 0.00000 2.61507 R9 2.04758 0.00000 0.00000 0.00000 0.00000 2.04758 R10 2.04702 0.00000 0.00000 0.00000 0.00000 2.04702 R11 2.55570 0.00000 0.00000 0.00000 0.00000 2.55570 R12 1.92162 0.00000 0.00000 -0.00001 0.00000 1.92161 A1 2.16318 0.00000 0.00000 0.00000 -0.00001 2.16317 A2 2.08107 0.00000 0.00000 0.00000 0.00000 2.08107 A3 2.03894 0.00000 0.00000 0.00000 0.00000 2.03894 A4 2.07834 0.00000 0.00000 0.00000 0.00000 2.07834 A5 2.08471 0.00000 0.00001 0.00000 0.00001 2.08472 A6 2.12014 0.00000 -0.00001 0.00000 -0.00001 2.12013 A7 2.09547 0.00000 -0.00001 0.00000 0.00000 2.09547 A8 2.09386 0.00000 0.00000 0.00000 0.00000 2.09386 A9 2.09386 0.00000 0.00000 0.00000 0.00000 2.09386 A10 2.07834 0.00000 0.00000 0.00000 0.00000 2.07834 A11 2.12014 0.00000 -0.00001 0.00000 -0.00001 2.12013 A12 2.08471 0.00000 0.00001 0.00000 0.00001 2.08472 A13 2.16318 0.00000 0.00000 0.00000 -0.00001 2.16317 A14 2.08107 0.00000 0.00000 0.00000 0.00000 2.08107 A15 2.03894 0.00000 0.00000 0.00000 0.00000 2.03894 A16 2.15208 0.00000 0.00000 0.00000 0.00000 2.15208 A17 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 A18 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000003 0.000015 YES RMS Force 0.000001 0.000010 YES Maximum Displacement 0.000008 0.000060 YES RMS Displacement 0.000002 0.000040 YES Predicted change in Energy=-7.469037D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3838 -DE/DX = 0.0 ! ! R2 R(1,6) 1.0832 -DE/DX = 0.0 ! ! R3 R(1,12) 1.3524 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3987 -DE/DX = 0.0 ! ! R5 R(2,7) 1.0835 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3987 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0852 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3838 -DE/DX = 0.0 ! ! R9 R(4,9) 1.0835 -DE/DX = 0.0 ! ! R10 R(5,10) 1.0832 -DE/DX = 0.0 ! ! R11 R(5,12) 1.3524 -DE/DX = 0.0 ! ! R12 R(11,12) 1.0169 -DE/DX = 0.0 ! ! A1 A(2,1,6) 123.9411 -DE/DX = 0.0 ! ! A2 A(2,1,12) 119.2364 -DE/DX = 0.0 ! ! A3 A(6,1,12) 116.8225 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.0802 -DE/DX = 0.0 ! ! A5 A(1,2,7) 119.445 -DE/DX = 0.0 ! ! A6 A(3,2,7) 121.4749 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.0618 -DE/DX = 0.0 ! ! A8 A(2,3,8) 119.9691 -DE/DX = 0.0 ! ! A9 A(4,3,8) 119.9691 -DE/DX = 0.0 ! ! A10 A(3,4,5) 119.0802 -DE/DX = 0.0 ! ! A11 A(3,4,9) 121.4749 -DE/DX = 0.0 ! ! A12 A(5,4,9) 119.445 -DE/DX = 0.0 ! ! A13 A(4,5,10) 123.9411 -DE/DX = 0.0 ! ! A14 A(4,5,12) 119.2364 -DE/DX = 0.0 ! ! A15 A(10,5,12) 116.8225 -DE/DX = 0.0 ! ! A16 A(1,12,5) 123.305 -DE/DX = 0.0 ! ! A17 A(1,12,11) 118.3475 -DE/DX = 0.0 ! ! A18 A(5,12,11) 118.3475 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,7) 0.0 -DE/DX = 0.0 ! ! D3 D(12,1,2,3) 0.0 -DE/DX = 0.0 ! ! D4 D(12,1,2,7) 180.0 -DE/DX = 0.0 ! ! D5 D(2,1,12,5) 0.0 -DE/DX = 0.0 ! ! D6 D(2,1,12,11) 180.0 -DE/DX = 0.0 ! ! D7 D(6,1,12,5) 180.0 -DE/DX = 0.0 ! ! D8 D(6,1,12,11) 0.0 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D10 D(1,2,3,8) 180.0 -DE/DX = 0.0 ! ! D11 D(7,2,3,4) 180.0 -DE/DX = 0.0 ! ! D12 D(7,2,3,8) 0.0 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D14 D(2,3,4,9) 180.0 -DE/DX = 0.0 ! ! D15 D(8,3,4,5) 180.0 -DE/DX = 0.0 ! ! D16 D(8,3,4,9) 0.0 -DE/DX = 0.0 ! ! D17 D(3,4,5,10) 180.0 -DE/DX = 0.0 ! ! D18 D(3,4,5,12) 0.0 -DE/DX = 0.0 ! ! D19 D(9,4,5,10) 0.0 -DE/DX = 0.0 ! ! D20 D(9,4,5,12) 180.0 -DE/DX = 0.0 ! ! D21 D(4,5,12,1) 0.0 -DE/DX = 0.0 ! ! D22 D(4,5,12,11) 180.0 -DE/DX = 0.0 ! ! D23 D(10,5,12,1) 180.0 -DE/DX = 0.0 ! ! D24 D(10,5,12,11) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 -1.190242 -0.657629 2 6 0 0.000000 -1.211712 0.726042 3 6 0 0.000000 0.000000 1.424753 4 6 0 0.000000 1.211712 0.726042 5 6 0 0.000000 1.190242 -0.657629 6 1 0 0.000000 -2.079419 -1.276315 7 1 0 0.000000 -2.163434 1.243990 8 1 0 0.000000 0.000000 2.509996 9 1 0 0.000000 2.163434 1.243990 10 1 0 0.000000 2.079419 -1.276315 11 1 0 0.000000 0.000000 -2.316657 12 7 0 0.000000 0.000000 -1.299782 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383838 0.000000 3 C 2.398540 1.398729 0.000000 4 C 2.771990 2.423423 1.398729 0.000000 5 C 2.380485 2.771990 2.398540 1.383838 0.000000 6 H 1.083239 2.182281 3.408776 3.852398 3.327680 7 H 2.136178 1.083533 2.170972 3.414656 3.855295 8 H 3.383863 2.156557 1.085243 2.156557 3.383863 9 H 3.855295 3.414656 2.170972 1.083533 2.136178 10 H 3.327680 3.852398 3.408776 2.182281 1.083239 11 H 2.041825 3.275098 3.741411 3.275098 2.041825 12 N 1.352419 2.360553 2.724535 2.360553 1.352419 6 7 8 9 10 6 H 0.000000 7 H 2.521705 0.000000 8 H 4.319738 2.506635 0.000000 9 H 4.934950 4.326867 2.506635 0.000000 10 H 4.158837 4.934950 4.319738 2.521705 0.000000 11 H 2.325144 4.166372 4.826654 4.166372 2.325144 12 N 2.079551 3.339344 3.809778 3.339344 2.079551 11 12 11 H 0.000000 12 N 1.016875 0.000000 Stoichiometry C5H6N(1+) Framework group C2V[C2(HCNH),SGV(C4H4)] Deg. of freedom 11 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 1.190242 0.666925 2 6 0 0.000000 1.211712 -0.716747 3 6 0 0.000000 0.000000 -1.415458 4 6 0 0.000000 -1.211712 -0.716747 5 6 0 0.000000 -1.190242 0.666925 6 1 0 0.000000 2.079419 1.285610 7 1 0 0.000000 2.163434 -1.234695 8 1 0 0.000000 0.000000 -2.500701 9 1 0 0.000000 -2.163434 -1.234695 10 1 0 0.000000 -2.079419 1.285610 11 1 0 0.000000 0.000000 2.325952 12 7 0 0.000000 0.000000 1.309077 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7831691 5.6655282 2.8618721 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (B2) (A1) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (B2) (A1) (B1) (A2) Virtual (B1) (A2) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (A2) (A1) (B1) (B2) (A1) (B2) (A2) (B1) (B1) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (A2) (B1) (A1) (B1) (A2) (A2) (B1) (B2) (A1) (A1) (A1) (B2) (B2) (A1) (A1) (A2) (A1) (B1) (B2) (B1) (B2) (A1) (B1) (A2) (B2) (B1) (A1) (A2) (B2) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (A2) (B1) (A2) (B1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -14.63690 -10.45807 -10.45806 -10.41807 -10.40822 Alpha occ. eigenvalues -- -10.40821 -1.21399 -1.02631 -0.99321 -0.86406 Alpha occ. eigenvalues -- -0.85982 -0.79009 -0.70595 -0.69953 -0.66589 Alpha occ. eigenvalues -- -0.65086 -0.64062 -0.57739 -0.57433 -0.50847 Alpha occ. eigenvalues -- -0.47886 Alpha virt. eigenvalues -- -0.25841 -0.22034 -0.12817 -0.07316 -0.05980 Alpha virt. eigenvalues -- -0.04343 -0.03531 -0.00499 0.01205 0.06131 Alpha virt. eigenvalues -- 0.08174 0.09930 0.10521 0.22792 0.25360 Alpha virt. eigenvalues -- 0.31051 0.32155 0.34487 0.36223 0.38380 Alpha virt. eigenvalues -- 0.38782 0.39754 0.40257 0.41022 0.43119 Alpha virt. eigenvalues -- 0.45704 0.49004 0.59052 0.60566 0.61128 Alpha virt. eigenvalues -- 0.62264 0.63202 0.64883 0.70354 0.71889 Alpha virt. eigenvalues -- 0.76127 0.78771 0.86484 0.90177 0.94544 Alpha virt. eigenvalues -- 0.96121 1.01904 1.05306 1.05616 1.17129 Alpha virt. eigenvalues -- 1.17285 1.19579 1.19721 1.22933 1.27444 Alpha virt. eigenvalues -- 1.49193 1.52415 1.55290 1.67957 1.68147 Alpha virt. eigenvalues -- 1.74584 1.75802 1.76379 1.76529 1.77670 Alpha virt. eigenvalues -- 1.81692 1.87589 1.91155 2.06878 2.08232 Alpha virt. eigenvalues -- 2.13637 2.15860 2.16469 2.19600 2.20174 Alpha virt. eigenvalues -- 2.20811 2.22522 2.22923 2.26428 2.26479 Alpha virt. eigenvalues -- 2.27923 2.36176 2.39382 2.39821 2.45313 Alpha virt. eigenvalues -- 2.57584 2.60413 2.61735 2.83152 2.85810 Alpha virt. eigenvalues -- 2.90814 3.03117 3.03178 3.04319 3.17194 Alpha virt. eigenvalues -- 3.28334 3.32208 3.75444 3.86415 3.94837 Alpha virt. eigenvalues -- 3.98237 4.13668 4.22312 4.57601 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.712183 0.544371 -0.034422 -0.035865 -0.053536 0.382042 2 C 0.544371 4.781444 0.514060 -0.018861 -0.035865 -0.024917 3 C -0.034422 0.514060 4.757777 0.514060 -0.034422 0.003233 4 C -0.035865 -0.018861 0.514060 4.781444 0.544371 0.000146 5 C -0.053536 -0.035865 -0.034422 0.544371 4.712183 0.003086 6 H 0.382042 -0.024917 0.003233 0.000146 0.003086 0.473724 7 H -0.034452 0.384663 -0.026777 0.003884 0.000292 -0.003077 8 H 0.004486 -0.034069 0.381148 -0.034069 0.004486 -0.000107 9 H 0.000292 0.003884 -0.026777 0.384663 -0.034452 0.000009 10 H 0.003086 0.000146 0.003233 -0.024917 0.382042 -0.000135 11 H -0.027770 0.003909 -0.000051 0.003909 -0.027770 -0.004808 12 N 0.360817 -0.013199 -0.042681 -0.013199 0.360817 -0.040621 7 8 9 10 11 12 1 C -0.034452 0.004486 0.000292 0.003086 -0.027770 0.360817 2 C 0.384663 -0.034069 0.003884 0.000146 0.003909 -0.013199 3 C -0.026777 0.381148 -0.026777 0.003233 -0.000051 -0.042681 4 C 0.003884 -0.034069 0.384663 -0.024917 0.003909 -0.013199 5 C 0.000292 0.004486 -0.034452 0.382042 -0.027770 0.360817 6 H -0.003077 -0.000107 0.000009 -0.000135 -0.004808 -0.040621 7 H 0.487327 -0.004567 -0.000109 0.000009 -0.000105 0.003384 8 H -0.004567 0.496743 -0.004567 -0.000107 0.000013 -0.000012 9 H -0.000109 -0.004567 0.487327 -0.003077 -0.000105 0.003384 10 H 0.000009 -0.000107 -0.003077 0.473724 -0.004808 -0.040621 11 H -0.000105 0.000013 -0.000105 -0.004808 0.358365 0.357177 12 N 0.003384 -0.000012 0.003384 -0.040621 0.357177 6.537353 Mulliken charges: 1 1 C 0.178768 2 C -0.105564 3 C -0.008381 4 C -0.105564 5 C 0.178768 6 H 0.211425 7 H 0.189528 8 H 0.190622 9 H 0.189528 10 H 0.211425 11 H 0.342044 12 N -0.472598 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.390193 2 C 0.083963 3 C 0.182241 4 C 0.083963 5 C 0.390193 12 N -0.130554 Electronic spatial extent (au): = 433.1672 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 1.8723 Tot= 1.8723 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.4044 YY= -20.5270 ZZ= -16.7606 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -11.1738 YY= 3.7037 ZZ= 7.4701 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 13.2121 XYY= 0.0000 XXY= 0.0000 XXZ= 1.7580 XZZ= 0.0000 YZZ= 0.0000 YYZ= 2.8374 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.0052 YYYY= -204.4164 ZZZZ= -173.6014 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -53.7600 XXZZ= -51.4860 YYZZ= -64.6868 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.159885767328D+02 E-N=-9.985004183906D+02 KE= 2.461911105905D+02 Symmetry A1 KE= 1.602107786419D+02 Symmetry A2 KE= 2.340122423494D+00 Symmetry B1 KE= 5.025467389926D+00 Symmetry B2 KE= 7.861474213520D+01 1\1\GINC-CX1-29-15-3\FOpt\RB3LYP\6-31G(d,p)\C5H6N1(1+)\SCAN-USER-1\17- Nov-2014\0\\# opt=tight b3lyp/6-31g(d,p) geom=connectivity integral=gr id=ultrafine scf=conver=9\\Pyridinium 6-31G Optimisation C2v\\1,1\C,0. ,-1.1902423217,-0.6576294518\C,0.,-1.2117116822,0.7260421115\C,0.,0.,1 .4247533245\C,0.,1.2117116822,0.7260421115\C,0.,1.1902423217,-0.657629 4518\H,0.,-2.0794186481,-1.2763148622\H,0.,-2.1634335396,1.24399021\H, 0.,0.,2.5099964956\H,0.,2.1634335396,1.24399021\H,0.,2.0794186481,-1.2 763148622\H,0.,0.,-2.3166573806\N,0.,0.,-1.2997819243\\Version=ES64L-G 09RevD.01\State=1-A1\HF=-248.6680609\RMSD=4.906e-10\RMSF=1.898e-06\Dip ole=0.,0.,-0.7366307\Quadrupole=-8.3074194,2.7535758,5.5538436,0.,0.,0 .\PG=C02V [C2(H1C1N1H1),SGV(C4H4)]\\@ I MET A TRAVELLER FROM AN ANTIQUE LAND WHO SAID... TWO VAST AND TRUNKLESS LEGS OF STONE STAND IN THE DESERT..... NEAR THEM, ON THE SAND, HALF SUNK, A SHATTERED VISAGE LIES, WHOSE FROWN, AND WRINKLED LIP, AND SNEER OF COLD COMMAND TELL THAT ITS SCULPTOR WELL THOSE PASSIONS READ WHICH YET SURVIVE, STAMPED ON THESE LIFELESS THINGS THE HAND THAT MOCKED THEM, AND THE HEART THAT FED- AND ON THE PEDESTAL THESE WORDS APPEAR MY NAME IS OZYMANDIAS, KING OF KINGS-- LOOK ON MY WORKS YE MIGHTY AND DESPAIR. NOTHING BESIDE REMAINS, ROUND THE DECAY OF THAT COLOSSAL WRECK, BOUNDLESS AND BARE THE LONE AND LEVEL SANDS STRETCH FAR AWAY. SHELLEY Job cpu time: 0 days 0 hours 2 minutes 29.3 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 17 14:34:20 2014.