Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/65991/Gau-30785.inp -scrdir=/home/scan-user-1/run/65991/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 30786. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, 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 C.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, 2010. ****************************************** Gaussian 09: EM64L-G09RevC.01 23-Sep-2011 19-Nov-2012 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.2947725.cx1b/rwf ---------------------------------------- # opt b3lyp/6-31g(d,p) geom=connectivity ---------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(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=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----------------------------------- Pyridinium Optimisation ahl10 6-31G ----------------------------------- Charge = 0 Multiplicity = 2 Symbolic Z-Matrix: C -0.15982 0.2968 0. C 1.23534 0.2968 0. C 1.93288 1.50455 0. C 1.23523 2.71306 -0.0012 C -0.1596 2.71299 -0.00168 H -0.70958 -0.65551 0.00045 H 1.78485 -0.65571 0.00132 H 3.03256 1.50463 0.00063 H 1.78543 3.66521 -0.00126 H -0.70972 3.66527 -0.00263 N -0.8572 1.50478 -0.00068 H -1.43437 1.5054 0.81594 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(1,11) 1.3948 estimate D2E/DX2 ! ! R4 R(2,3) 1.3947 estimate D2E/DX2 ! ! R5 R(2,7) 1.0997 estimate D2E/DX2 ! ! R6 R(3,4) 1.3954 estimate D2E/DX2 ! ! R7 R(3,8) 1.0997 estimate D2E/DX2 ! ! R8 R(4,5) 1.3948 estimate D2E/DX2 ! ! R9 R(4,9) 1.0997 estimate D2E/DX2 ! ! R10 R(5,10) 1.0998 estimate D2E/DX2 ! ! R11 R(5,11) 1.3951 estimate D2E/DX2 ! ! R12 R(11,12) 1.0 estimate D2E/DX2 ! ! A1 A(2,1,6) 119.9972 estimate D2E/DX2 ! ! A2 A(2,1,11) 119.9985 estimate D2E/DX2 ! ! A3 A(6,1,11) 120.0043 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.0086 estimate D2E/DX2 ! ! A5 A(1,2,7) 119.9808 estimate D2E/DX2 ! ! A6 A(3,2,7) 120.0106 estimate D2E/DX2 ! ! A7 A(2,3,4) 119.9942 estimate D2E/DX2 ! ! A8 A(2,3,8) 120.0128 estimate D2E/DX2 ! ! A9 A(4,3,8) 119.993 estimate D2E/DX2 ! ! A10 A(3,4,5) 119.994 estimate D2E/DX2 ! ! A11 A(3,4,9) 119.9811 estimate D2E/DX2 ! ! A12 A(5,4,9) 120.0249 estimate D2E/DX2 ! ! A13 A(4,5,10) 120.0113 estimate D2E/DX2 ! ! A14 A(4,5,11) 120.0047 estimate D2E/DX2 ! ! A15 A(10,5,11) 119.984 estimate D2E/DX2 ! ! A16 A(1,11,5) 120.0 estimate D2E/DX2 ! ! A17 A(1,11,12) 106.7808 estimate D2E/DX2 ! ! A18 A(5,11,12) 106.7765 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -179.9729 estimate D2E/DX2 ! ! D2 D(6,1,2,7) -0.052 estimate D2E/DX2 ! ! D3 D(11,1,2,3) 0.0323 estimate D2E/DX2 ! ! D4 D(11,1,2,7) 179.9532 estimate D2E/DX2 ! ! D5 D(2,1,11,5) 0.0149 estimate D2E/DX2 ! ! D6 D(2,1,11,12) -121.4662 estimate D2E/DX2 ! ! D7 D(6,1,11,5) -179.9798 estimate D2E/DX2 ! ! D8 D(6,1,11,12) 58.5391 estimate D2E/DX2 ! ! D9 D(1,2,3,4) -0.0568 estimate D2E/DX2 ! ! D10 D(1,2,3,8) 179.9619 estimate D2E/DX2 ! ! D11 D(7,2,3,4) -179.9777 estimate D2E/DX2 ! ! D12 D(7,2,3,8) 0.041 estimate D2E/DX2 ! ! D13 D(2,3,4,5) 0.0341 estimate D2E/DX2 ! ! D14 D(2,3,4,9) -179.9964 estimate D2E/DX2 ! ! D15 D(8,3,4,5) -179.9846 estimate D2E/DX2 ! ! D16 D(8,3,4,9) -0.0151 estimate D2E/DX2 ! ! D17 D(3,4,5,10) -179.9995 estimate D2E/DX2 ! ! D18 D(3,4,5,11) 0.0131 estimate D2E/DX2 ! ! D19 D(9,4,5,10) 0.0311 estimate D2E/DX2 ! ! D20 D(9,4,5,11) -179.9563 estimate D2E/DX2 ! ! D21 D(4,5,11,1) -0.0376 estimate D2E/DX2 ! ! D22 D(4,5,11,12) 121.4456 estimate D2E/DX2 ! ! D23 D(10,5,11,1) 179.975 estimate D2E/DX2 ! ! D24 D(10,5,11,12) -58.5417 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 -0.159817 0.296804 0.000000 2 6 0 1.235343 0.296804 0.000000 3 6 0 1.932881 1.504555 0.000000 4 6 0 1.235227 2.713064 -0.001199 5 6 0 -0.159598 2.712986 -0.001678 6 1 0 -0.709576 -0.655513 0.000450 7 1 0 1.784851 -0.655709 0.001315 8 1 0 3.032561 1.504635 0.000634 9 1 0 1.785427 3.665207 -0.001258 10 1 0 -0.709720 3.665267 -0.002631 11 7 0 -0.857199 1.504780 -0.000682 12 1 0 -1.434366 1.505405 0.815944 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395160 0.000000 3 C 2.416205 1.394712 0.000000 4 C 2.790065 2.416260 1.395427 0.000000 5 C 2.416183 2.789946 2.416356 1.394825 0.000000 6 H 1.099610 2.165553 3.412986 3.889675 3.413102 7 H 2.165414 1.099655 2.165330 3.413316 3.889601 8 H 3.413229 2.165375 1.099680 2.165806 3.413209 9 H 3.889745 3.413024 2.165678 1.099680 2.165606 10 H 3.413055 3.889707 3.413506 2.165528 1.099761 11 N 1.394829 2.416183 2.790080 2.416236 1.395138 12 H 1.936738 3.042010 3.464696 3.041856 1.936954 6 7 8 9 10 6 H 0.000000 7 H 2.494427 0.000000 8 H 4.320860 2.494768 0.000000 9 H 4.989355 4.320917 2.494678 0.000000 10 H 4.320781 4.989362 4.321228 2.495147 0.000000 11 N 2.165331 3.412938 3.889760 3.413344 2.165516 12 H 2.420727 3.961993 4.540723 3.962276 2.420781 11 12 11 N 0.000000 12 H 1.000000 0.000000 Stoichiometry C5H6N(2) Framework group C1[X(C5H6N)] Deg. of freedom 30 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.206559 -0.679057 -0.039465 2 6 0 1.209570 0.715473 0.002353 3 6 0 0.003328 1.415282 0.024004 4 6 0 -1.206685 0.720566 0.002637 5 6 0 -1.209618 -0.673614 -0.039650 6 1 0 2.157687 -1.230620 -0.056079 7 1 0 2.163268 1.262654 0.019553 8 1 0 0.005622 2.514446 0.057599 9 1 0 -2.157638 1.272558 0.019655 10 1 0 -2.163084 -1.221420 -0.056506 11 7 0 -0.002920 -1.373517 -0.060307 12 1 0 -0.004341 -1.974900 0.738653 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6461214 5.5522928 2.8192624 Standard basis: 6-31G(d,p) (6D, 7F) There are 120 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 22 alpha electrons 21 beta electrons nuclear repulsion energy 213.8194209465 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 120 RedAO= T NBF= 120 NBsUse= 120 1.00D-06 NBFU= 120 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 2-A. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 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. Keep R1 and R2 ints in memory in canonical form, NReq=53820220. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(UB3LYP) = -248.833041261 A.U. after 17 cycles Convg = 0.6877D-08 -V/T = 2.0098 = 0.0000 = 0.0000 = 0.5000 = 0.7814 S= 0.5156 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7814, after 0.7505 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 2-A. Alpha occ. eigenvalues -- -14.35898 -10.21288 -10.21280 -10.18447 -10.18441 Alpha occ. eigenvalues -- -10.17062 -0.95489 -0.79282 -0.75016 -0.63191 Alpha occ. eigenvalues -- -0.61574 -0.53744 -0.48250 -0.46738 -0.44936 Alpha occ. eigenvalues -- -0.41992 -0.39018 -0.35287 -0.33620 -0.28798 Alpha occ. eigenvalues -- -0.26265 -0.12155 Alpha virt. eigenvalues -- -0.00300 0.08541 0.11427 0.12519 0.13985 Alpha virt. eigenvalues -- 0.14373 0.17682 0.18959 0.24509 0.29291 Alpha virt. eigenvalues -- 0.30629 0.32073 0.44462 0.48106 0.52300 Alpha virt. eigenvalues -- 0.52813 0.55711 0.58952 0.59217 0.60612 Alpha virt. eigenvalues -- 0.61399 0.61644 0.65254 0.65498 0.66701 Alpha virt. eigenvalues -- 0.71586 0.80807 0.80835 0.82250 0.82881 Alpha virt. eigenvalues -- 0.83470 0.85838 0.89528 0.92177 0.92912 Alpha virt. eigenvalues -- 0.98953 1.00361 1.07617 1.11886 1.17261 Alpha virt. eigenvalues -- 1.17454 1.23848 1.32040 1.35552 1.38798 Alpha virt. eigenvalues -- 1.41147 1.41960 1.43138 1.63316 1.69771 Alpha virt. eigenvalues -- 1.76949 1.77228 1.86594 1.88860 1.91618 Alpha virt. eigenvalues -- 1.94650 1.95304 1.99172 2.00807 2.04923 Alpha virt. eigenvalues -- 2.09202 2.13581 2.21735 2.27102 2.30100 Alpha virt. eigenvalues -- 2.35785 2.37115 2.38295 2.39929 2.43792 Alpha virt. eigenvalues -- 2.44859 2.48187 2.48493 2.51347 2.52764 Alpha virt. eigenvalues -- 2.58579 2.59664 2.65756 2.71191 2.74912 Alpha virt. eigenvalues -- 2.79862 2.88163 2.96379 3.01896 3.08238 Alpha virt. eigenvalues -- 3.21547 3.21575 3.30878 3.37922 3.40339 Alpha virt. eigenvalues -- 3.47627 3.85011 4.13859 4.17515 4.24185 Alpha virt. eigenvalues -- 4.32125 4.45111 4.73840 Beta occ. eigenvalues -- -14.35467 -10.20785 -10.20775 -10.18664 -10.18659 Beta occ. eigenvalues -- -10.16421 -0.94558 -0.78623 -0.74243 -0.61743 Beta occ. eigenvalues -- -0.61386 -0.53320 -0.47346 -0.46293 -0.44486 Beta occ. eigenvalues -- -0.41786 -0.37539 -0.35105 -0.32682 -0.26362 Beta occ. eigenvalues -- -0.24202 Beta virt. eigenvalues -- -0.02969 0.00751 0.08925 0.11892 0.14103 Beta virt. eigenvalues -- 0.14341 0.15335 0.17983 0.19291 0.25089 Beta virt. eigenvalues -- 0.29717 0.31079 0.32462 0.44620 0.48865 Beta virt. eigenvalues -- 0.52806 0.54084 0.56047 0.59906 0.60159 Beta virt. eigenvalues -- 0.61239 0.61751 0.62843 0.65793 0.66829 Beta virt. eigenvalues -- 0.67318 0.72484 0.80963 0.81753 0.82396 Beta virt. eigenvalues -- 0.83480 0.83610 0.86503 0.90465 0.92669 Beta virt. eigenvalues -- 0.93330 0.99841 1.00564 1.07863 1.12319 Beta virt. eigenvalues -- 1.17496 1.17874 1.24987 1.32735 1.36174 Beta virt. eigenvalues -- 1.39918 1.41429 1.43424 1.43630 1.64177 Beta virt. eigenvalues -- 1.70291 1.77430 1.78322 1.87072 1.89142 Beta virt. eigenvalues -- 1.92327 1.95396 1.96026 1.99262 2.01503 Beta virt. eigenvalues -- 2.06329 2.10499 2.15217 2.22672 2.27729 Beta virt. eigenvalues -- 2.30879 2.35850 2.37408 2.38593 2.40474 Beta virt. eigenvalues -- 2.43724 2.45500 2.48837 2.49055 2.52121 Beta virt. eigenvalues -- 2.53811 2.58879 2.60075 2.66791 2.71574 Beta virt. eigenvalues -- 2.75794 2.80447 2.89181 2.96898 3.02018 Beta virt. eigenvalues -- 3.08831 3.21603 3.21634 3.31070 3.38279 Beta virt. eigenvalues -- 3.41249 3.47730 3.85278 4.14366 4.17866 Beta virt. eigenvalues -- 4.25165 4.33450 4.45569 4.74395 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.911151 0.584111 -0.050304 -0.030100 -0.028233 0.378314 2 C 0.584111 4.776666 0.506847 -0.024990 -0.030133 -0.038167 3 C -0.050304 0.506847 4.927432 0.506240 -0.050243 0.003704 4 C -0.030100 -0.024990 0.506240 4.777022 0.584466 0.000539 5 C -0.028233 -0.030133 -0.050243 0.584466 4.910565 0.002825 6 H 0.378314 -0.038167 0.003704 0.000539 0.002825 0.602731 7 H -0.042163 0.367269 -0.038627 0.005451 0.000237 -0.004007 8 H 0.005552 -0.043471 0.369850 -0.043481 0.005550 -0.000182 9 H 0.000237 0.005448 -0.038613 0.367267 -0.042141 0.000014 10 H 0.002823 0.000539 0.003700 -0.038166 0.378305 -0.000137 11 N 0.295802 -0.030720 -0.034735 -0.030743 0.295856 -0.044686 12 H -0.056177 0.001611 0.001535 0.001600 -0.056132 -0.002095 7 8 9 10 11 12 1 C -0.042163 0.005552 0.000237 0.002823 0.295802 -0.056177 2 C 0.367269 -0.043471 0.005448 0.000539 -0.030720 0.001611 3 C -0.038627 0.369850 -0.038613 0.003700 -0.034735 0.001535 4 C 0.005451 -0.043481 0.367267 -0.038166 -0.030743 0.001600 5 C 0.000237 0.005550 -0.042141 0.378305 0.295856 -0.056132 6 H -0.004007 -0.000182 0.000014 -0.000137 -0.044686 -0.002095 7 H 0.631393 -0.007121 -0.000158 0.000014 0.004506 -0.000174 8 H -0.007121 0.646736 -0.007110 -0.000181 0.000010 0.000032 9 H -0.000158 -0.007110 0.631299 -0.004004 0.004502 -0.000174 10 H 0.000014 -0.000181 -0.004004 0.602709 -0.044682 -0.002092 11 N 0.004506 0.000010 0.004502 -0.044682 6.739402 0.351952 12 H -0.000174 0.000032 -0.000174 -0.002092 0.351952 0.497762 Mulliken atomic charges: 1 1 C 0.028986 2 C -0.075011 3 C -0.106786 4 C -0.075104 5 C 0.029078 6 H 0.101146 7 H 0.083380 8 H 0.073816 9 H 0.083431 10 H 0.101173 11 N -0.506464 12 H 0.262353 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.130132 2 C 0.008370 3 C -0.032970 4 C 0.008328 5 C 0.130251 11 N -0.244111 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.453137 0.024860 -0.027051 0.004131 0.018824 0.001813 2 C 0.024860 -0.169190 -0.031054 0.001582 0.004121 -0.001998 3 C -0.027051 -0.031054 0.592432 -0.031124 -0.026980 0.000044 4 C 0.004131 0.001582 -0.031124 -0.168727 0.024886 -0.000066 5 C 0.018824 0.004121 -0.026980 0.024886 0.451000 -0.000081 6 H 0.001813 -0.001998 0.000044 -0.000066 -0.000081 -0.017613 7 H -0.000853 0.000044 -0.001028 0.000016 -0.000017 0.000366 8 H -0.000075 0.000059 0.004000 0.000062 -0.000076 0.000004 9 H -0.000018 0.000016 -0.001032 0.000042 -0.000844 0.000001 10 H -0.000080 -0.000066 0.000043 -0.001993 0.001808 0.000013 11 N -0.084216 -0.003474 0.007083 -0.003476 -0.083917 -0.001086 12 H -0.024012 -0.001592 0.000983 -0.001596 -0.023950 0.001704 7 8 9 10 11 12 1 C -0.000853 -0.000075 -0.000018 -0.000080 -0.084216 -0.024012 2 C 0.000044 0.000059 0.000016 -0.000066 -0.003474 -0.001592 3 C -0.001028 0.004000 -0.001032 0.000043 0.007083 0.000983 4 C 0.000016 0.000062 0.000042 -0.001993 -0.003476 -0.001596 5 C -0.000017 -0.000076 -0.000844 0.001808 -0.083917 -0.023950 6 H 0.000366 0.000004 0.000001 0.000013 -0.001086 0.001704 7 H 0.007854 0.000163 0.000004 0.000001 0.000173 0.000061 8 H 0.000163 -0.028820 0.000163 0.000004 -0.000040 -0.000003 9 H 0.000004 0.000163 0.007839 0.000365 0.000173 0.000061 10 H 0.000001 0.000004 0.000365 -0.017539 -0.001082 0.001701 11 N 0.000173 -0.000040 0.000173 -0.001082 0.316602 0.002852 12 H 0.000061 -0.000003 0.000061 0.001701 0.002852 0.074329 Mulliken atomic spin densities: 1 1 C 0.366459 2 C -0.176691 3 C 0.486316 4 C -0.176263 5 C 0.364773 6 H -0.016899 7 H 0.006785 8 H -0.024557 9 H 0.006770 10 H -0.016826 11 N 0.149592 12 H 0.030539 Sum of Mulliken atomic spin densities = 1.00000 Electronic spatial extent (au): = 460.1465 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0026 Y= -0.6111 Z= 1.0824 Tot= 1.2430 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.3947 YY= -32.4271 ZZ= -38.0506 XY= -0.0024 XZ= -0.0046 YZ= -2.3938 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.5628 YY= 1.5304 ZZ= -4.0932 XY= -0.0024 XZ= -0.0046 YZ= -2.3938 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0117 YYY= -3.0712 ZZZ= 1.5041 XYY= -0.0047 XXY= -1.7883 XXZ= -0.0225 XZZ= -0.0078 YZZ= -3.4269 YYZ= 5.6292 XYZ= 0.0113 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -268.7077 YYYY= -271.6031 ZZZZ= -40.8138 XXXY= 0.0209 XXXZ= 0.0056 YYYX= -0.0349 YYYZ= -11.4468 ZZZX= -0.0065 ZZZY= -3.2099 XXYY= -86.1367 XXZZ= -62.0209 YYZZ= -55.8695 XXYZ= 0.2160 YYXZ= -0.0248 ZZXY= 0.0130 N-N= 2.138194209465D+02 E-N=-1.499555373639D+03 KE= 3.688247923961D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.03640 40.91711 14.60024 13.64848 2 C(13) -0.02732 -30.70796 -10.95736 -10.24307 3 C(13) 0.05178 58.21079 20.77106 19.41703 4 C(13) -0.02725 -30.63699 -10.93204 -10.21940 5 C(13) 0.03623 40.72425 14.53142 13.58415 6 H(1) -0.00545 -24.34616 -8.68732 -8.12101 7 H(1) 0.00201 8.99006 3.20788 2.99876 8 H(1) -0.00762 -34.06911 -12.15671 -11.36423 9 H(1) 0.00201 8.97072 3.20097 2.99231 10 H(1) -0.00542 -24.24352 -8.65069 -8.08677 11 N(14) 0.08708 28.13477 10.03919 9.38475 12 H(1) 0.02560 114.44905 40.83827 38.17610 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.194030 -0.202498 0.396528 2 Atom 0.062099 0.078011 -0.140110 3 Atom -0.255650 -0.233064 0.488714 4 Atom 0.062003 0.077739 -0.139742 5 Atom -0.193100 -0.201620 0.394720 6 Atom 0.017368 -0.014025 -0.003342 7 Atom 0.000209 0.006588 -0.006797 8 Atom -0.034292 0.034430 -0.000138 9 Atom 0.000263 0.006523 -0.006785 10 Atom 0.017513 -0.014156 -0.003357 11 Atom -0.230481 -0.093689 0.324171 12 Atom -0.019574 0.018710 0.000865 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.000519 0.017360 -0.001031 2 Atom -0.008549 0.001600 -0.003044 3 Atom 0.000048 0.000105 -0.024805 4 Atom 0.008559 -0.001623 -0.003045 5 Atom 0.000474 -0.017448 -0.001121 6 Atom -0.023655 0.001956 -0.002166 7 Atom -0.002692 -0.000382 0.000143 8 Atom 0.000142 0.000012 0.002187 9 Atom 0.002720 0.000377 0.000143 10 Atom 0.023419 -0.001953 -0.002153 11 Atom 0.000317 0.000711 0.309686 12 Atom 0.000103 -0.000073 -0.027763 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.2025 -27.178 -9.698 -9.065 0.0610 0.9981 -0.0001 1 C(13) Bbb -0.1945 -26.101 -9.314 -8.706 0.9977 -0.0610 -0.0294 Bcc 0.3970 53.279 19.011 17.772 0.0294 -0.0017 0.9996 Baa -0.1402 -18.809 -6.711 -6.274 -0.0073 0.0137 0.9999 2 C(13) Bbb 0.0584 7.834 2.795 2.613 0.9168 0.3994 0.0013 Bcc 0.0818 10.975 3.916 3.661 -0.3993 0.9167 -0.0155 Baa -0.2556 -34.306 -12.241 -11.443 1.0000 -0.0024 -0.0002 3 C(13) Bbb -0.2339 -31.389 -11.200 -10.470 0.0024 0.9994 0.0343 Bcc 0.4896 65.695 23.442 21.913 0.0001 -0.0343 0.9994 Baa -0.1398 -18.759 -6.694 -6.257 0.0075 0.0137 0.9999 4 C(13) Bbb 0.0582 7.816 2.789 2.607 0.9155 -0.4022 -0.0013 Bcc 0.0816 10.943 3.905 3.650 0.4022 0.9154 -0.0155 Baa -0.2016 -27.059 -9.655 -9.026 -0.0548 0.9985 0.0003 5 C(13) Bbb -0.1936 -25.978 -9.270 -8.665 0.9981 0.0547 0.0297 Bcc 0.3952 53.037 18.925 17.691 -0.0296 -0.0019 0.9996 Baa -0.0268 -14.278 -5.095 -4.762 0.4706 0.8813 0.0422 6 H(1) Bbb -0.0035 -1.881 -0.671 -0.627 -0.0917 0.0013 0.9958 Bcc 0.0303 16.159 5.766 5.390 0.8776 -0.4725 0.0815 Baa -0.0068 -3.638 -1.298 -1.213 0.0543 0.0003 0.9985 7 H(1) Bbb -0.0008 -0.405 -0.145 -0.135 0.9374 0.3445 -0.0511 Bcc 0.0076 4.043 1.443 1.349 -0.3440 0.9388 0.0185 Baa -0.0343 -18.297 -6.529 -6.103 1.0000 -0.0021 -0.0002 8 H(1) Bbb -0.0003 -0.147 -0.053 -0.049 0.0001 -0.0629 0.9980 Bcc 0.0346 18.444 6.581 6.152 0.0021 0.9980 0.0629 Baa -0.0068 -3.631 -1.296 -1.211 -0.0533 0.0001 0.9986 9 H(1) Bbb -0.0007 -0.394 -0.141 -0.132 0.9350 -0.3512 0.0499 Bcc 0.0075 4.025 1.436 1.343 0.3507 0.9363 0.0186 Baa -0.0266 -14.210 -5.071 -4.740 -0.4667 0.8834 0.0425 10 H(1) Bbb -0.0035 -1.888 -0.674 -0.630 0.0918 0.0005 0.9958 Bcc 0.0302 16.098 5.744 5.370 0.8796 0.4687 -0.0813 Baa -0.2583 -9.963 -3.555 -3.323 0.0019 0.8830 -0.4694 11 N(14) Bbb -0.2305 -8.889 -3.172 -2.965 1.0000 -0.0022 -0.0001 Bcc 0.4888 18.852 6.727 6.289 0.0011 0.4694 0.8830 Baa -0.0196 -10.444 -3.727 -3.484 0.9999 -0.0076 -0.0067 12 H(1) Bbb -0.0194 -10.337 -3.688 -3.448 0.0099 0.5890 0.8080 Bcc 0.0389 20.781 7.415 6.932 0.0022 0.8081 -0.5891 --------------------------------------------------------------------------------- Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.045940197 -0.022588264 -0.004612216 2 6 -0.026550707 -0.017389348 -0.002428813 3 6 0.034024402 0.000336938 0.000479259 4 6 -0.026218676 0.017005927 -0.002523587 5 6 0.045675105 0.022509923 -0.004582850 6 1 -0.001917295 0.013772454 0.000666816 7 1 -0.006549076 0.006803725 -0.001286433 8 1 -0.009537154 -0.000003449 0.000627620 9 1 -0.006612835 -0.006796667 -0.001264307 10 1 -0.001852573 -0.013841352 0.000689083 11 7 -0.017810655 0.000169608 0.007553332 12 1 -0.028590734 0.000020505 0.006682096 ------------------------------------------------------------------- Cartesian Forces: Max 0.045940197 RMS 0.016922636 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.021956776 RMS 0.009166394 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 --- 0.01803 0.01938 0.01973 0.02074 0.02152 Eigenvalues --- 0.02154 0.02155 0.02156 0.03878 0.11915 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.22000 0.22000 0.22682 0.33709 0.33718 Eigenvalues --- 0.33718 0.33720 0.33725 0.42116 0.42498 Eigenvalues --- 0.46412 0.46453 0.46466 0.46497 0.47688 RFO step: Lambda=-1.84330731D-02 EMin= 1.80330025D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05397321 RMS(Int)= 0.00414216 Iteration 2 RMS(Cart)= 0.00356605 RMS(Int)= 0.00069525 Iteration 3 RMS(Cart)= 0.00000560 RMS(Int)= 0.00069523 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00069523 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63647 -0.02077 0.00000 -0.04300 -0.04300 2.59347 R2 2.07796 -0.01097 0.00000 -0.03084 -0.03084 2.04712 R3 2.63584 0.01897 0.00000 0.03782 0.03816 2.67400 R4 2.63562 0.01562 0.00000 0.03376 0.03341 2.66904 R5 2.07805 -0.00917 0.00000 -0.02578 -0.02578 2.05227 R6 2.63697 0.01525 0.00000 0.03304 0.03270 2.66967 R7 2.07809 -0.00954 0.00000 -0.02682 -0.02682 2.05128 R8 2.63584 -0.02068 0.00000 -0.04280 -0.04280 2.59304 R9 2.07809 -0.00919 0.00000 -0.02585 -0.02585 2.05224 R10 2.07825 -0.01106 0.00000 -0.03111 -0.03111 2.04714 R11 2.63643 0.01876 0.00000 0.03741 0.03775 2.67418 R12 1.88973 0.02196 0.00000 0.04433 0.04433 1.93405 A1 2.09435 0.00403 0.00000 0.03292 0.03238 2.12672 A2 2.09437 0.00970 0.00000 0.03368 0.03415 2.12852 A3 2.09447 -0.01373 0.00000 -0.06660 -0.06708 2.02739 A4 2.09455 0.00279 0.00000 0.01064 0.01056 2.10510 A5 2.09406 -0.00376 0.00000 -0.01855 -0.01857 2.07549 A6 2.09458 0.00097 0.00000 0.00793 0.00790 2.10248 A7 2.09429 -0.00796 0.00000 -0.03154 -0.03204 2.06226 A8 2.09462 0.00398 0.00000 0.01575 0.01589 2.11051 A9 2.09427 0.00398 0.00000 0.01579 0.01593 2.11020 A10 2.09429 0.00285 0.00000 0.01080 0.01072 2.10501 A11 2.09407 0.00099 0.00000 0.00815 0.00812 2.10218 A12 2.09483 -0.00384 0.00000 -0.01894 -0.01895 2.07588 A13 2.09459 0.00400 0.00000 0.03283 0.03229 2.12688 A14 2.09448 0.00972 0.00000 0.03366 0.03414 2.12862 A15 2.09411 -0.01372 0.00000 -0.06649 -0.06697 2.02714 A16 2.09440 -0.01710 0.00000 -0.05726 -0.05782 2.03657 A17 1.86368 0.01003 0.00000 0.10288 0.10018 1.96386 A18 1.86360 0.01001 0.00000 0.10272 0.10002 1.96362 D1 -3.14112 -0.00167 0.00000 -0.03316 -0.03407 3.10800 D2 -0.00091 -0.00079 0.00000 -0.01582 -0.01662 -0.01753 D3 0.00056 -0.00049 0.00000 0.00294 0.00272 0.00328 D4 3.14078 0.00040 0.00000 0.02028 0.02016 -3.12224 D5 0.00026 0.00204 0.00000 0.01359 0.01422 0.01448 D6 -2.11999 -0.00807 0.00000 -0.17366 -0.17354 -2.29353 D7 -3.14124 0.00322 0.00000 0.04968 0.04903 -3.09221 D8 1.02170 -0.00689 0.00000 -0.13756 -0.13874 0.88296 D9 -0.00099 -0.00108 0.00000 -0.01974 -0.02008 -0.02107 D10 3.14093 0.00016 0.00000 0.00153 0.00172 -3.14054 D11 -3.14120 -0.00196 0.00000 -0.03706 -0.03778 3.10421 D12 0.00072 -0.00073 0.00000 -0.01579 -0.01598 -0.01527 D13 0.00060 0.00109 0.00000 0.02002 0.02036 0.02096 D14 -3.14153 0.00195 0.00000 0.03687 0.03759 -3.10394 D15 -3.14132 -0.00015 0.00000 -0.00124 -0.00143 3.14043 D16 -0.00026 0.00072 0.00000 0.01561 0.01580 0.01553 D17 -3.14158 0.00166 0.00000 0.03283 0.03375 -3.10784 D18 0.00023 0.00047 0.00000 -0.00349 -0.00328 -0.00305 D19 0.00054 0.00079 0.00000 0.01597 0.01677 0.01731 D20 -3.14083 -0.00040 0.00000 -0.02036 -0.02025 3.12210 D21 -0.00066 -0.00204 0.00000 -0.01331 -0.01395 -0.01460 D22 2.11963 0.00809 0.00000 0.17401 0.17389 2.29352 D23 3.14116 -0.00323 0.00000 -0.04964 -0.04899 3.09217 D24 -1.02175 0.00690 0.00000 0.13768 0.13885 -0.88289 Item Value Threshold Converged? Maximum Force 0.021957 0.000450 NO RMS Force 0.009166 0.000300 NO Maximum Displacement 0.294188 0.001800 NO RMS Displacement 0.053018 0.001200 NO Predicted change in Energy=-1.080258D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.122449 0.300351 0.029153 2 6 0 1.249721 0.293032 0.004834 3 6 0 1.975553 1.504653 0.004428 4 6 0 1.249691 2.716649 0.003426 5 6 0 -0.122255 2.709392 0.027614 6 1 0 -0.699654 -0.615862 -0.000954 7 1 0 1.769254 -0.660038 -0.029389 8 1 0 3.060854 1.504743 -0.015725 9 1 0 1.769603 3.669445 -0.032154 10 1 0 -0.699584 3.625498 -0.003698 11 7 0 -0.864680 1.504891 0.050670 12 1 0 -1.590044 1.505528 0.772691 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.372405 0.000000 3 C 2.419207 1.412394 0.000000 4 C 2.778835 2.423617 1.412731 0.000000 5 C 2.409041 2.778783 2.419242 1.372179 0.000000 6 H 1.083291 2.150857 3.413700 3.860777 3.375133 7 H 2.122337 1.086014 2.174761 3.416582 3.864468 8 H 3.403820 2.179190 1.085489 2.179310 3.403710 9 H 3.864507 3.416403 2.174874 1.086000 2.122358 10 H 3.375020 3.860724 3.413854 2.150751 1.083300 11 N 1.415022 2.437498 2.840609 2.437449 1.415114 12 H 2.039396 3.181826 3.647424 3.181615 2.039321 6 7 8 9 10 6 H 0.000000 7 H 2.469468 0.000000 8 H 4.317246 2.520851 0.000000 9 H 4.945914 4.329483 2.520622 0.000000 10 H 4.241361 4.945870 4.317249 2.469742 0.000000 11 N 2.127791 3.410416 3.926096 3.410514 2.127718 12 H 2.427265 4.076504 4.717250 4.076462 2.426926 11 12 11 N 0.000000 12 H 1.023458 0.000000 Stoichiometry C5H6N(2) Framework group C1[X(C5H6N)] Deg. of freedom 30 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.654222 -1.204920 -0.034669 2 6 0 0.717681 -1.211309 0.001864 3 6 0 1.441975 0.000796 0.034384 4 6 0 0.716030 1.212308 0.001952 5 6 0 -0.655634 1.204121 -0.034711 6 1 0 -1.228889 -2.121498 -0.090901 7 1 0 1.238883 -2.164009 -0.009880 8 1 0 2.527103 0.001622 0.062367 9 1 0 1.236346 2.165474 -0.009956 10 1 0 -1.231643 2.119862 -0.091021 11 7 0 -1.397515 -0.000889 -0.045335 12 1 0 -2.154174 -0.001203 0.643819 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6738956 5.4526898 2.7958063 Standard basis: 6-31G(d,p) (6D, 7F) There are 120 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 22 alpha electrons 21 beta electrons nuclear repulsion energy 213.1644684109 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 120 RedAO= T NBF= 120 NBsUse= 120 1.00D-06 NBFU= 120 Initial guess read from the read-write file. 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: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7907 S= 0.5202 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 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. Keep R1 and R2 ints in memory in canonical form, NReq=53819636. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(UB3LYP) = -248.844061616 A.U. after 19 cycles Convg = 0.6083D-08 -V/T = 2.0099 = 0.0000 = 0.0000 = 0.5000 = 0.7768 S= 0.5133 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7768, after 0.7504 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.007059331 -0.002502088 0.000878215 2 6 -0.008344374 0.001105974 -0.001941366 3 6 0.008857240 0.000136941 0.000107747 4 6 -0.008137577 -0.001272043 -0.001970902 5 6 0.006903263 0.002478460 0.000882696 6 1 -0.002401735 0.000803848 0.001449108 7 1 -0.000812505 -0.000190653 -0.000778575 8 1 -0.001297871 -0.000009419 0.000668984 9 1 -0.000833531 0.000208060 -0.000770675 10 1 -0.002387805 -0.000794473 0.001452425 11 7 0.004625173 0.000050995 0.008011400 12 1 -0.003229609 -0.000015600 -0.007989057 ------------------------------------------------------------------- Cartesian Forces: Max 0.008857240 RMS 0.003792624 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005310019 RMS 0.001945195 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.10D-02 DEPred=-1.08D-02 R= 1.02D+00 SS= 1.41D+00 RLast= 4.07D-01 DXNew= 5.0454D-01 1.2223D+00 Trust test= 1.02D+00 RLast= 4.07D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01718 0.01952 0.01993 0.02073 0.02150 Eigenvalues --- 0.02154 0.02156 0.02156 0.03528 0.12327 Eigenvalues --- 0.15245 0.15991 0.15996 0.15998 0.16000 Eigenvalues --- 0.21420 0.22000 0.23229 0.33607 0.33714 Eigenvalues --- 0.33719 0.33721 0.34160 0.42023 0.42403 Eigenvalues --- 0.44342 0.46447 0.46460 0.46715 0.49863 RFO step: Lambda=-2.36201390D-03 EMin= 1.71816711D-02 Quartic linear search produced a step of 0.26627. Iteration 1 RMS(Cart)= 0.04065597 RMS(Int)= 0.00286929 Iteration 2 RMS(Cart)= 0.00257104 RMS(Int)= 0.00079579 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00079579 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59347 -0.00531 -0.01145 -0.00489 -0.01634 2.57713 R2 2.04712 0.00056 -0.00821 0.00890 0.00069 2.04782 R3 2.67400 -0.00096 0.01016 -0.01221 -0.00178 2.67222 R4 2.66904 0.00324 0.00890 0.00268 0.01130 2.68034 R5 2.05227 -0.00020 -0.00686 0.00498 -0.00188 2.05039 R6 2.66967 0.00309 0.00871 0.00246 0.01090 2.68057 R7 2.05128 -0.00131 -0.00714 0.00109 -0.00605 2.04523 R8 2.59304 -0.00520 -0.01140 -0.00462 -0.01601 2.57703 R9 2.05224 -0.00019 -0.00688 0.00502 -0.00186 2.05038 R10 2.04714 0.00056 -0.00828 0.00896 0.00068 2.04782 R11 2.67418 -0.00101 0.01005 -0.01225 -0.00193 2.67225 R12 1.93405 -0.00335 0.01180 -0.01848 -0.00667 1.92738 A1 2.12672 0.00266 0.00862 0.01457 0.02260 2.14933 A2 2.12852 -0.00032 0.00909 -0.01427 -0.00499 2.12353 A3 2.02739 -0.00236 -0.01786 -0.00130 -0.01963 2.00777 A4 2.10510 0.00155 0.00281 0.00751 0.01023 2.11533 A5 2.07549 -0.00159 -0.00494 -0.00699 -0.01190 2.06360 A6 2.10248 0.00004 0.00210 -0.00050 0.00162 2.10410 A7 2.06226 -0.00348 -0.00853 -0.00823 -0.01719 2.04506 A8 2.11051 0.00173 0.00423 0.00414 0.00855 2.11906 A9 2.11020 0.00175 0.00424 0.00428 0.00870 2.11891 A10 2.10501 0.00156 0.00285 0.00753 0.01029 2.11530 A11 2.10218 0.00006 0.00216 -0.00036 0.00182 2.10401 A12 2.07588 -0.00162 -0.00505 -0.00714 -0.01215 2.06372 A13 2.12688 0.00266 0.00860 0.01451 0.02252 2.14940 A14 2.12862 -0.00034 0.00909 -0.01434 -0.00507 2.12355 A15 2.02714 -0.00234 -0.01783 -0.00116 -0.01946 2.00769 A16 2.03657 0.00103 -0.01540 0.02266 0.00544 2.04202 A17 1.96386 0.00098 0.02667 0.01543 0.03873 2.00259 A18 1.96362 0.00100 0.02663 0.01561 0.03887 2.00248 D1 3.10800 -0.00034 -0.00907 0.00530 -0.00452 3.10348 D2 -0.01753 -0.00015 -0.00443 0.00354 -0.00148 -0.01901 D3 0.00328 0.00042 0.00072 0.03889 0.03934 0.04262 D4 -3.12224 0.00060 0.00537 0.03713 0.04237 -3.07987 D5 0.01448 -0.00037 0.00379 -0.07053 -0.06613 -0.05164 D6 -2.29353 -0.00397 -0.04621 -0.13345 -0.17971 -2.47324 D7 -3.09221 0.00025 0.01306 -0.03908 -0.02643 -3.11864 D8 0.88296 -0.00335 -0.03694 -0.10201 -0.14002 0.74294 D9 -0.02107 -0.00037 -0.00535 -0.00334 -0.00902 -0.03009 D10 -3.14054 -0.00018 0.00046 -0.01305 -0.01247 3.13017 D11 3.10421 -0.00057 -0.01006 -0.00161 -0.01224 3.09196 D12 -0.01527 -0.00038 -0.00426 -0.01132 -0.01569 -0.03096 D13 0.02096 0.00037 0.00542 0.00345 0.00920 0.03016 D14 -3.10394 0.00056 0.01001 0.00139 0.01197 -3.09198 D15 3.14043 0.00018 -0.00038 0.01316 0.01265 -3.13010 D16 0.01553 0.00037 0.00421 0.01109 0.01542 0.03095 D17 -3.10784 0.00033 0.00899 -0.00558 0.00415 -3.10369 D18 -0.00305 -0.00043 -0.00087 -0.03912 -0.03972 -0.04276 D19 0.01731 0.00015 0.00446 -0.00348 0.00157 0.01888 D20 3.12210 -0.00060 -0.00539 -0.03702 -0.04230 3.07981 D21 -0.01460 0.00037 -0.00371 0.07065 0.06632 0.05172 D22 2.29352 0.00396 0.04630 0.13348 0.17984 2.47335 D23 3.09217 -0.00024 -0.01304 0.03925 0.02661 3.11878 D24 -0.88289 0.00335 0.03697 0.10208 0.14013 -0.74276 Item Value Threshold Converged? Maximum Force 0.005310 0.000450 NO RMS Force 0.001945 0.000300 NO Maximum Displacement 0.193712 0.001800 NO RMS Displacement 0.040765 0.001200 NO Predicted change in Energy=-1.712615D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.107160 0.299190 0.064032 2 6 0 1.255419 0.294263 0.007519 3 6 0 1.994662 1.504699 -0.004907 4 6 0 1.255489 2.715336 0.005909 5 6 0 -0.107032 2.710591 0.062509 6 1 0 -0.704452 -0.604694 0.040582 7 1 0 1.763491 -0.662944 -0.046189 8 1 0 3.076409 1.504698 -0.039158 9 1 0 1.763754 3.672363 -0.049065 10 1 0 -0.704311 3.614458 0.038053 11 7 0 -0.845963 1.504921 0.061427 12 1 0 -1.664295 1.505401 0.670183 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.363759 0.000000 3 C 2.423977 1.418376 0.000000 4 C 2.774519 2.421074 1.418498 0.000000 5 C 2.411401 2.774516 2.424013 1.363705 0.000000 6 H 1.083658 2.156458 3.425905 3.855538 3.368754 7 H 2.106463 1.085019 2.180326 3.416659 3.858939 8 H 3.405732 2.187085 1.082289 2.187104 3.405703 9 H 3.858938 3.416602 2.180375 1.085014 2.106489 10 H 3.368719 3.855538 3.425987 2.156449 1.083659 11 N 1.414080 2.425779 2.841399 2.425755 1.414093 12 H 2.060833 3.229661 3.720714 3.229604 2.060780 6 7 8 9 10 6 H 0.000000 7 H 2.470156 0.000000 8 H 4.330220 2.534260 0.000000 9 H 4.938957 4.335308 2.534153 0.000000 10 H 4.219153 4.938959 4.330230 2.470281 0.000000 11 N 2.114458 3.394182 3.923661 3.394206 2.114417 12 H 2.402124 4.118814 4.793479 4.118805 2.401932 11 12 11 N 0.000000 12 H 1.019927 0.000000 Stoichiometry C5H6N(2) Framework group C1[X(C5H6N)] Deg. of freedom 30 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.650001 -1.205938 -0.014163 2 6 0 0.713665 -1.210257 0.001181 3 6 0 1.451989 0.000496 0.028491 4 6 0 0.712724 1.210817 0.001125 5 6 0 -0.650885 1.205464 -0.014136 6 1 0 -1.244819 -2.110056 -0.069624 7 1 0 1.224295 -2.167215 -0.026298 8 1 0 2.534038 0.000971 0.051275 9 1 0 1.222746 2.168092 -0.026385 10 1 0 -1.246455 2.109097 -0.069445 11 7 0 -1.388186 -0.000515 -0.054914 12 1 0 -2.237452 -0.000780 0.509885 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6897797 5.4554530 2.7950035 Standard basis: 6-31G(d,p) (6D, 7F) There are 120 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 22 alpha electrons 21 beta electrons nuclear repulsion energy 213.2988548042 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 120 RedAO= T NBF= 120 NBsUse= 120 1.00D-06 NBFU= 120 Initial guess read from the read-write file. 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: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7767 S= 0.5132 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 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. Keep R1 and R2 ints in memory in canonical form, NReq=53819636. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(UB3LYP) = -248.846334691 A.U. after 15 cycles Convg = 0.8358D-08 -V/T = 2.0099 = 0.0000 = 0.0000 = 0.5000 = 0.7741 S= 0.5120 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7741, after 0.7504 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004836757 0.000543963 -0.000503980 2 6 0.000670006 0.001011504 -0.000973788 3 6 0.000089701 0.000052824 -0.000864042 4 6 0.000725331 -0.001068215 -0.000967051 5 6 -0.004866869 -0.000552579 -0.000506163 6 1 0.000048289 -0.000306729 0.001251923 7 1 0.000391855 -0.000594113 0.000308661 8 1 0.000284390 -0.000005534 0.000172223 9 1 0.000385027 0.000600062 0.000308741 10 1 0.000053819 0.000312649 0.001247377 11 7 0.006787446 0.000015550 0.006104771 12 1 0.000267762 -0.000009383 -0.005578673 ------------------------------------------------------------------- Cartesian Forces: Max 0.006787446 RMS 0.002193043 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003545290 RMS 0.001088228 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 -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -2.27D-03 DEPred=-1.71D-03 R= 1.33D+00 SS= 1.41D+00 RLast= 3.59D-01 DXNew= 8.4853D-01 1.0765D+00 Trust test= 1.33D+00 RLast= 3.59D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00960 0.01964 0.02038 0.02076 0.02152 Eigenvalues --- 0.02156 0.02157 0.02274 0.02859 0.12938 Eigenvalues --- 0.15959 0.15996 0.15996 0.15998 0.16070 Eigenvalues --- 0.21952 0.21984 0.23446 0.33680 0.33717 Eigenvalues --- 0.33719 0.33795 0.34171 0.42012 0.42124 Eigenvalues --- 0.46445 0.46458 0.46599 0.46958 0.50124 RFO step: Lambda=-1.01949439D-03 EMin= 9.59951614D-03 Quartic linear search produced a step of 0.67814. Iteration 1 RMS(Cart)= 0.04674448 RMS(Int)= 0.00352971 Iteration 2 RMS(Cart)= 0.00297567 RMS(Int)= 0.00124859 Iteration 3 RMS(Cart)= 0.00000054 RMS(Int)= 0.00124859 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57713 0.00130 -0.01108 0.00929 -0.00178 2.57535 R2 2.04782 0.00020 0.00047 -0.00021 0.00026 2.04807 R3 2.67222 -0.00257 -0.00121 -0.00846 -0.00922 2.66301 R4 2.68034 0.00028 0.00767 -0.00100 0.00622 2.68656 R5 2.05039 0.00069 -0.00128 0.00329 0.00201 2.05240 R6 2.68057 0.00023 0.00739 -0.00106 0.00588 2.68645 R7 2.04523 0.00028 -0.00410 0.00276 -0.00135 2.04388 R8 2.57703 0.00132 -0.01086 0.00925 -0.00161 2.57542 R9 2.05038 0.00069 -0.00126 0.00329 0.00203 2.05241 R10 2.04782 0.00020 0.00046 -0.00021 0.00025 2.04807 R11 2.67225 -0.00258 -0.00131 -0.00845 -0.00931 2.66294 R12 1.92738 -0.00355 -0.00452 -0.00852 -0.01304 1.91434 A1 2.14933 0.00045 0.01533 -0.00225 0.01243 2.16176 A2 2.12353 -0.00135 -0.00339 -0.01145 -0.01421 2.10932 A3 2.00777 0.00091 -0.01331 0.01485 0.00101 2.00878 A4 2.11533 -0.00004 0.00694 -0.00284 0.00398 2.11931 A5 2.06360 0.00008 -0.00807 0.00419 -0.00384 2.05975 A6 2.10410 -0.00004 0.00110 -0.00112 0.00000 2.10410 A7 2.04506 -0.00013 -0.01166 0.00813 -0.00433 2.04073 A8 2.11906 0.00006 0.00580 -0.00381 0.00209 2.12115 A9 2.11891 0.00007 0.00590 -0.00375 0.00226 2.12116 A10 2.11530 -0.00004 0.00698 -0.00283 0.00402 2.11932 A11 2.10401 -0.00003 0.00124 -0.00110 0.00016 2.10416 A12 2.06372 0.00007 -0.00824 0.00417 -0.00404 2.05968 A13 2.14940 0.00044 0.01527 -0.00230 0.01233 2.16172 A14 2.12355 -0.00135 -0.00344 -0.01142 -0.01423 2.10932 A15 2.00769 0.00092 -0.01320 0.01486 0.00114 2.00883 A16 2.04202 0.00292 0.00369 0.02038 0.02072 2.06273 A17 2.00259 -0.00060 0.02626 0.01090 0.03159 2.03418 A18 2.00248 -0.00059 0.02636 0.01093 0.03172 2.03420 D1 3.10348 0.00002 -0.00306 0.01292 0.00916 3.11264 D2 -0.01901 -0.00010 -0.00100 -0.00155 -0.00300 -0.02201 D3 0.04262 -0.00011 0.02668 -0.00568 0.02035 0.06298 D4 -3.07987 -0.00022 0.02874 -0.02015 0.00819 -3.07168 D5 -0.05164 -0.00011 -0.04484 -0.01671 -0.06106 -0.11270 D6 -2.47324 -0.00206 -0.12187 -0.07554 -0.19780 -2.67104 D7 -3.11864 -0.00021 -0.01793 -0.03325 -0.05138 3.11316 D8 0.74294 -0.00217 -0.09495 -0.09209 -0.18812 0.55482 D9 -0.03009 0.00020 -0.00611 0.02673 0.02017 -0.00992 D10 3.13017 -0.00014 -0.00846 -0.00807 -0.01640 3.11377 D11 3.09196 0.00032 -0.00830 0.04159 0.03259 3.12456 D12 -0.03096 -0.00002 -0.01064 0.00679 -0.00397 -0.03493 D13 0.03016 -0.00020 0.00624 -0.02690 -0.02021 0.00995 D14 -3.09198 -0.00032 0.00812 -0.04152 -0.03271 -3.12469 D15 -3.13010 0.00014 0.00858 0.00790 0.01635 -3.11375 D16 0.03095 0.00002 0.01046 -0.00673 0.00385 0.03480 D17 -3.10369 -0.00002 0.00281 -0.01267 -0.00917 -3.11285 D18 -0.04276 0.00011 -0.02693 0.00602 -0.02026 -0.06303 D19 0.01888 0.00010 0.00106 0.00157 0.00307 0.02195 D20 3.07981 0.00023 -0.02868 0.02026 -0.00803 3.07178 D21 0.05172 0.00010 0.04497 0.01654 0.06101 0.11273 D22 2.47335 0.00206 0.12195 0.07536 0.19770 2.67106 D23 3.11878 0.00021 0.01805 0.03317 0.05141 -3.11299 D24 -0.74276 0.00216 0.09503 0.09199 0.18810 -0.55466 Item Value Threshold Converged? Maximum Force 0.003545 0.000450 NO RMS Force 0.001088 0.000300 NO Maximum Displacement 0.248489 0.001800 NO RMS Displacement 0.046952 0.001200 NO Predicted change in Energy=-9.788552D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.100560 0.295814 0.093201 2 6 0 1.259466 0.293109 0.006085 3 6 0 2.001985 1.504733 -0.035975 4 6 0 1.259607 2.716432 0.004464 5 6 0 -0.100457 2.713980 0.091614 6 1 0 -0.706875 -0.602470 0.101856 7 1 0 1.765959 -0.666661 -0.037370 8 1 0 3.082686 1.504647 -0.079495 9 1 0 1.766138 3.676129 -0.040150 10 1 0 -0.706640 3.612358 0.099255 11 7 0 -0.823943 1.504934 0.068721 12 1 0 -1.721356 1.505275 0.538688 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.362815 0.000000 3 C 2.428758 1.421667 0.000000 4 C 2.778006 2.423323 1.421610 0.000000 5 C 2.418167 2.778006 2.428748 1.362855 0.000000 6 H 1.083793 2.162806 3.434709 3.858969 3.371452 7 H 2.104114 1.086085 2.184185 3.421032 3.863790 8 H 3.409422 2.190726 1.081577 2.190683 3.409423 9 H 3.863790 3.421064 2.184170 1.086086 2.104108 10 H 3.371474 3.858972 3.434679 2.162821 1.083790 11 N 1.409203 2.411023 2.827866 2.411024 1.409166 12 H 2.070806 3.261642 3.767427 3.261661 2.070786 6 7 8 9 10 6 H 0.000000 7 H 2.477582 0.000000 8 H 4.339770 2.539709 0.000000 9 H 4.943922 4.342790 2.539721 0.000000 10 H 4.214829 4.943927 4.339746 2.477526 0.000000 11 N 2.110912 3.381518 3.909440 3.381488 2.110907 12 H 2.379618 4.148556 4.843653 4.148527 2.379611 11 12 11 N 0.000000 12 H 1.013025 0.000000 Stoichiometry C5H6N(2) Framework group C1[X(C5H6N)] Deg. of freedom 30 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.651733 -1.209053 0.004621 2 6 0 0.711078 -1.211712 0.002869 3 6 0 1.454735 -0.000067 0.008186 4 6 0 0.711242 1.211611 0.002827 5 6 0 -0.651609 1.209114 0.004608 6 1 0 -1.257372 -2.107337 -0.025302 7 1 0 1.219329 -2.171458 -0.009395 8 1 0 2.536040 -0.000135 0.032449 9 1 0 1.219543 2.171332 -0.009349 10 1 0 -1.257110 2.107492 -0.025157 11 7 0 -1.372201 0.000089 -0.064342 12 1 0 -2.297292 0.000134 0.348487 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6813496 5.4778280 2.7943649 Standard basis: 6-31G(d,p) (6D, 7F) There are 120 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 22 alpha electrons 21 beta electrons nuclear repulsion energy 213.3998769210 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 120 RedAO= T NBF= 120 NBsUse= 120 1.00D-06 NBFU= 120 Initial guess read from the read-write file. 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: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7742 S= 0.5120 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 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. Keep R1 and R2 ints in memory in canonical form, NReq=53819636. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(UB3LYP) = -248.847543510 A.U. after 15 cycles Convg = 0.8131D-08 -V/T = 2.0099 = 0.0000 = 0.0000 = 0.5000 = 0.7726 S= 0.5112 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7726, after 0.7503 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005010830 0.001544024 -0.001594761 2 6 0.002834346 -0.000194964 -0.000008760 3 6 -0.003258378 -0.000020363 -0.000399163 4 6 0.002792295 0.000220400 0.000003730 5 6 -0.004973912 -0.001530728 -0.001587603 6 1 0.000932819 -0.000228868 0.000737343 7 1 0.000312530 0.000170146 0.000500666 8 1 0.000500561 -0.000000882 -0.000309948 9 1 0.000317133 -0.000172135 0.000496503 10 1 0.000929705 0.000229253 0.000731959 11 7 0.004512555 -0.000015082 0.003219551 12 1 0.000111176 -0.000000802 -0.001789516 ------------------------------------------------------------------- Cartesian Forces: Max 0.005010830 RMS 0.001858136 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001867321 RMS 0.000768991 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 Update second derivatives using D2CorX and points 3 4 DE= -1.21D-03 DEPred=-9.79D-04 R= 1.23D+00 SS= 1.41D+00 RLast= 4.12D-01 DXNew= 1.4270D+00 1.2371D+00 Trust test= 1.23D+00 RLast= 4.12D-01 DXMaxT set to 1.24D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00683 0.01968 0.02053 0.02078 0.02153 Eigenvalues --- 0.02156 0.02160 0.02278 0.02578 0.13795 Eigenvalues --- 0.15946 0.15995 0.15997 0.16000 0.16252 Eigenvalues --- 0.21956 0.22228 0.22958 0.33698 0.33717 Eigenvalues --- 0.33719 0.33780 0.34239 0.42036 0.42189 Eigenvalues --- 0.46440 0.46447 0.46762 0.46959 0.49251 RFO step: Lambda=-2.45904149D-04 EMin= 6.83274095D-03 Quartic linear search produced a step of 0.51396. Iteration 1 RMS(Cart)= 0.02876516 RMS(Int)= 0.00138732 Iteration 2 RMS(Cart)= 0.00098079 RMS(Int)= 0.00082969 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00082969 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57535 0.00175 -0.00092 0.00354 0.00263 2.57798 R2 2.04807 -0.00033 0.00013 -0.00140 -0.00126 2.04681 R3 2.66301 -0.00187 -0.00474 -0.00382 -0.00817 2.65484 R4 2.68656 -0.00115 0.00320 -0.00357 -0.00075 2.68581 R5 2.05240 -0.00002 0.00104 -0.00106 -0.00002 2.05238 R6 2.68645 -0.00113 0.00302 -0.00345 -0.00081 2.68564 R7 2.04388 0.00051 -0.00069 0.00172 0.00103 2.04492 R8 2.57542 0.00173 -0.00083 0.00346 0.00264 2.57806 R9 2.05241 -0.00002 0.00104 -0.00106 -0.00002 2.05239 R10 2.04807 -0.00032 0.00013 -0.00139 -0.00126 2.04680 R11 2.66294 -0.00185 -0.00479 -0.00375 -0.00815 2.65479 R12 1.91434 -0.00093 -0.00670 0.00000 -0.00670 1.90764 A1 2.16176 -0.00060 0.00639 -0.00497 0.00095 2.16271 A2 2.10932 -0.00061 -0.00730 -0.00160 -0.00822 2.10110 A3 2.00878 0.00124 0.00052 0.00864 0.00873 2.01751 A4 2.11931 -0.00070 0.00205 -0.00410 -0.00209 2.11722 A5 2.05975 0.00069 -0.00198 0.00466 0.00267 2.06242 A6 2.10410 0.00001 0.00000 -0.00054 -0.00056 2.10355 A7 2.04073 0.00112 -0.00223 0.00731 0.00445 2.04518 A8 2.12115 -0.00056 0.00107 -0.00372 -0.00265 2.11850 A9 2.12116 -0.00056 0.00116 -0.00373 -0.00257 2.11859 A10 2.11932 -0.00070 0.00207 -0.00410 -0.00208 2.11724 A11 2.10416 0.00001 0.00008 -0.00061 -0.00054 2.10362 A12 2.05968 0.00069 -0.00208 0.00473 0.00264 2.06232 A13 2.16172 -0.00060 0.00634 -0.00494 0.00093 2.16266 A14 2.10932 -0.00061 -0.00731 -0.00160 -0.00823 2.10109 A15 2.00883 0.00124 0.00059 0.00859 0.00874 2.01757 A16 2.06273 0.00152 0.01065 0.00592 0.01463 2.07736 A17 2.03418 -0.00048 0.01624 0.00348 0.01590 2.05008 A18 2.03420 -0.00048 0.01630 0.00345 0.01593 2.05013 D1 3.11264 0.00017 0.00471 0.01115 0.01562 3.12826 D2 -0.02201 0.00009 -0.00154 0.00855 0.00687 -0.01514 D3 0.06298 -0.00037 0.01046 -0.01778 -0.00763 0.05534 D4 -3.07168 -0.00045 0.00421 -0.02038 -0.01639 -3.08807 D5 -0.11270 0.00025 -0.03138 0.01672 -0.01441 -0.12712 D6 -2.67104 -0.00054 -0.10166 -0.00659 -0.10857 -2.77962 D7 3.11316 -0.00016 -0.02641 -0.00916 -0.03550 3.07766 D8 0.55482 -0.00095 -0.09669 -0.03247 -0.12966 0.42516 D9 -0.00992 0.00031 0.01036 0.01703 0.02721 0.01729 D10 3.11377 0.00009 -0.00843 0.00809 -0.00029 3.11349 D11 3.12456 0.00040 0.01675 0.01972 0.03618 -3.12244 D12 -0.03493 0.00017 -0.00204 0.01078 0.00868 -0.02625 D13 0.00995 -0.00031 -0.01039 -0.01701 -0.02722 -0.01727 D14 -3.12469 -0.00039 -0.01681 -0.01959 -0.03612 3.12238 D15 -3.11375 -0.00009 0.00841 -0.00807 0.00028 -3.11347 D16 0.03480 -0.00017 0.00198 -0.01065 -0.00862 0.02618 D17 -3.11285 -0.00016 -0.00471 -0.01101 -0.01548 -3.12833 D18 -0.06303 0.00037 -0.01041 0.01775 0.00765 -0.05538 D19 0.02195 -0.00009 0.00158 -0.00851 -0.00679 0.01516 D20 3.07178 0.00045 -0.00413 0.02024 0.01633 3.08811 D21 0.11273 -0.00025 0.03136 -0.01670 0.01441 0.12713 D22 2.67106 0.00054 0.10161 0.00662 0.10856 2.77962 D23 -3.11299 0.00016 0.02642 0.00903 0.03538 -3.07762 D24 -0.55466 0.00095 0.09668 0.03235 0.12953 -0.42513 Item Value Threshold Converged? Maximum Force 0.001867 0.000450 NO RMS Force 0.000769 0.000300 NO Maximum Displacement 0.150193 0.001800 NO RMS Displacement 0.028850 0.001200 NO Predicted change in Energy=-2.594577D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.100021 0.294281 0.101987 2 6 0 1.260725 0.291810 0.004915 3 6 0 1.998746 1.504733 -0.059491 4 6 0 1.260873 2.717727 0.003333 5 6 0 -0.099916 2.715529 0.100433 6 1 0 -0.704672 -0.603476 0.141815 7 1 0 1.771167 -0.666501 -0.020486 8 1 0 3.079663 1.504608 -0.110591 9 1 0 1.771333 3.676001 -0.023249 10 1 0 -0.704421 3.613431 0.139148 11 7 0 -0.812214 1.504935 0.073873 12 1 0 -1.745255 1.505202 0.459210 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.364206 0.000000 3 C 2.428187 1.421269 0.000000 4 C 2.781161 2.425917 1.421181 0.000000 5 C 2.421249 2.781165 2.428165 1.364251 0.000000 6 H 1.083124 2.164039 3.434172 3.861727 3.373905 7 H 2.106999 1.086075 2.183478 3.422568 3.867002 8 H 3.408881 2.189236 1.082124 2.189208 3.408897 9 H 3.866999 3.422610 2.183445 1.086078 2.106983 10 H 3.373935 3.861732 3.434119 2.164050 1.083122 11 N 1.404882 2.402812 2.814122 2.402818 1.404853 12 H 2.073821 3.273319 3.779761 3.273354 2.073825 6 7 8 9 10 6 H 0.000000 7 H 2.481954 0.000000 8 H 4.339230 2.536532 0.000000 9 H 4.946895 4.342504 2.536593 0.000000 10 H 4.216907 4.946902 4.339216 2.481864 0.000000 11 N 2.112244 3.376078 3.896246 3.376045 2.112258 12 H 2.372777 4.160724 4.858447 4.160712 2.372847 11 12 11 N 0.000000 12 H 1.009480 0.000000 Stoichiometry C5H6N(2) Framework group C1[X(C5H6N)] Deg. of freedom 30 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.653670 -1.210502 0.009945 2 6 0 0.710527 -1.213111 0.005856 3 6 0 1.451347 -0.000256 -0.007318 4 6 0 0.711034 1.212806 0.005835 5 6 0 -0.653209 1.210747 0.009946 6 1 0 -1.259724 -2.108194 0.007889 7 1 0 1.221414 -2.171482 0.014698 8 1 0 2.533233 -0.000509 0.015384 9 1 0 1.222218 2.171021 0.014723 10 1 0 -1.258854 2.108712 0.007936 11 7 0 -1.362166 0.000274 -0.065881 12 1 0 -2.319303 0.000436 0.254957 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6736413 5.5018723 2.7971331 Standard basis: 6-31G(d,p) (6D, 7F) There are 120 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 22 alpha electrons 21 beta electrons nuclear repulsion energy 213.5452765917 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 120 RedAO= T NBF= 120 NBsUse= 120 1.00D-06 NBFU= 120 Initial guess read from the read-write file. 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: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7726 S= 0.5112 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 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. Keep R1 and R2 ints in memory in canonical form, NReq=53819636. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(UB3LYP) = -248.847874330 A.U. after 14 cycles Convg = 0.9126D-08 -V/T = 2.0099 = 0.0000 = 0.0000 = 0.5000 = 0.7720 S= 0.5109 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7720, after 0.7503 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001519486 0.000640173 -0.001032963 2 6 0.001139177 -0.000521990 0.000143034 3 6 -0.001325874 -0.000035837 0.000359556 4 6 0.001093995 0.000562183 0.000151974 5 6 -0.001486065 -0.000627077 -0.001031927 6 1 0.000434244 -0.000073443 0.000259126 7 1 0.000079070 0.000183608 0.000144379 8 1 0.000185978 0.000002446 -0.000374397 9 1 0.000084472 -0.000187639 0.000141911 10 1 0.000430163 0.000071292 0.000257606 11 7 0.001371412 -0.000015673 0.001242806 12 1 -0.000487087 0.000001956 -0.000261104 ------------------------------------------------------------------- Cartesian Forces: Max 0.001519486 RMS 0.000687466 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000617884 RMS 0.000263858 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 Swaping is turned off. Update second derivatives using D2CorX and points 4 5 DE= -3.31D-04 DEPred=-2.59D-04 R= 1.28D+00 SS= 1.41D+00 RLast= 2.59D-01 DXNew= 2.0805D+00 7.7555D-01 Trust test= 1.28D+00 RLast= 2.59D-01 DXMaxT set to 1.24D+00 ITU= 1 1 1 1 0 Eigenvalues --- 0.00542 0.01962 0.01990 0.02077 0.02153 Eigenvalues --- 0.02156 0.02157 0.02218 0.02468 0.14375 Eigenvalues --- 0.15968 0.15983 0.15991 0.16000 0.16003 Eigenvalues --- 0.21888 0.21957 0.23102 0.33683 0.33717 Eigenvalues --- 0.33719 0.33783 0.34191 0.42056 0.42140 Eigenvalues --- 0.46305 0.46430 0.46448 0.46873 0.49730 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-1.17572031D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.32879 -0.32879 Iteration 1 RMS(Cart)= 0.00813420 RMS(Int)= 0.00021630 Iteration 2 RMS(Cart)= 0.00008891 RMS(Int)= 0.00019045 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00019045 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.57798 0.00062 0.00086 0.00067 0.00153 2.57951 R2 2.04681 -0.00017 -0.00042 -0.00012 -0.00054 2.04627 R3 2.65484 -0.00037 -0.00268 0.00011 -0.00247 2.65237 R4 2.68581 -0.00036 -0.00025 -0.00039 -0.00075 2.68506 R5 2.05238 -0.00013 -0.00001 -0.00033 -0.00034 2.05205 R6 2.68564 -0.00032 -0.00027 -0.00030 -0.00067 2.68498 R7 2.04492 0.00020 0.00034 0.00044 0.00078 2.04570 R8 2.57806 0.00060 0.00087 0.00063 0.00149 2.57955 R9 2.05239 -0.00013 0.00000 -0.00033 -0.00034 2.05205 R10 2.04680 -0.00017 -0.00042 -0.00012 -0.00053 2.04627 R11 2.65479 -0.00035 -0.00268 0.00014 -0.00243 2.65236 R12 1.90764 0.00035 -0.00220 0.00139 -0.00081 1.90683 A1 2.16271 -0.00039 0.00031 -0.00180 -0.00166 2.16105 A2 2.10110 -0.00001 -0.00270 0.00086 -0.00169 2.09940 A3 2.01751 0.00041 0.00287 0.00146 0.00416 2.02167 A4 2.11722 -0.00037 -0.00069 -0.00115 -0.00183 2.11538 A5 2.06242 0.00033 0.00088 0.00117 0.00204 2.06446 A6 2.10355 0.00003 -0.00018 -0.00001 -0.00020 2.10334 A7 2.04518 0.00055 0.00146 0.00179 0.00311 2.04828 A8 2.11850 -0.00027 -0.00087 -0.00067 -0.00152 2.11698 A9 2.11859 -0.00027 -0.00085 -0.00072 -0.00155 2.11704 A10 2.11724 -0.00037 -0.00068 -0.00116 -0.00184 2.11540 A11 2.10362 0.00003 -0.00018 -0.00006 -0.00024 2.10338 A12 2.06232 0.00034 0.00087 0.00122 0.00208 2.06441 A13 2.16266 -0.00039 0.00031 -0.00176 -0.00163 2.16103 A14 2.10109 -0.00001 -0.00271 0.00086 -0.00169 2.09939 A15 2.01757 0.00041 0.00288 0.00142 0.00413 2.02171 A16 2.07736 0.00023 0.00481 0.00023 0.00468 2.08204 A17 2.05008 -0.00003 0.00523 0.00122 0.00557 2.05565 A18 2.05013 -0.00004 0.00524 0.00119 0.00555 2.05568 D1 3.12826 0.00010 0.00514 0.00373 0.00883 3.13710 D2 -0.01514 0.00011 0.00226 0.00577 0.00800 -0.00714 D3 0.05534 -0.00018 -0.00251 -0.00583 -0.00834 0.04700 D4 -3.08807 -0.00017 -0.00539 -0.00378 -0.00917 -3.09723 D5 -0.12712 0.00026 -0.00474 0.01260 0.00795 -0.11917 D6 -2.77962 -0.00008 -0.03570 0.00658 -0.02918 -2.80879 D7 3.07766 0.00003 -0.01167 0.00393 -0.00770 3.06995 D8 0.42516 -0.00030 -0.04263 -0.00208 -0.04483 0.38033 D9 0.01729 0.00007 0.00895 -0.00099 0.00794 0.02524 D10 3.11349 0.00017 -0.00009 0.00894 0.00885 3.12234 D11 -3.12244 0.00006 0.01190 -0.00309 0.00879 -3.11366 D12 -0.02625 0.00016 0.00286 0.00685 0.00970 -0.01655 D13 -0.01727 -0.00007 -0.00895 0.00097 -0.00797 -0.02524 D14 3.12238 -0.00006 -0.01188 0.00313 -0.00872 3.11365 D15 -3.11347 -0.00017 0.00009 -0.00897 -0.00888 -3.12235 D16 0.02618 -0.00015 -0.00283 -0.00681 -0.00963 0.01655 D17 -3.12833 -0.00010 -0.00509 -0.00368 -0.00874 -3.13707 D18 -0.05538 0.00018 0.00251 0.00587 0.00840 -0.04699 D19 0.01516 -0.00011 -0.00223 -0.00579 -0.00800 0.00716 D20 3.08811 0.00017 0.00537 0.00376 0.00914 3.09725 D21 0.12713 -0.00026 0.00474 -0.01262 -0.00797 0.11916 D22 2.77962 0.00008 0.03569 -0.00660 0.02916 2.80878 D23 -3.07762 -0.00003 0.01163 -0.00395 0.00764 -3.06997 D24 -0.42513 0.00030 0.04259 0.00208 0.04478 -0.38035 Item Value Threshold Converged? Maximum Force 0.000618 0.000450 NO RMS Force 0.000264 0.000300 YES Maximum Displacement 0.040860 0.001800 NO RMS Displacement 0.008138 0.001200 NO Predicted change in Energy=-3.434201D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.100501 0.293743 0.101631 2 6 0 1.261120 0.290989 0.005425 3 6 0 1.996659 1.504720 -0.063295 4 6 0 1.261254 2.718565 0.003883 5 6 0 -0.100391 2.716078 0.100086 6 1 0 -0.702904 -0.604623 0.152538 7 1 0 1.773573 -0.666165 -0.015072 8 1 0 3.077611 1.504601 -0.121845 9 1 0 1.773765 3.675664 -0.017824 10 1 0 -0.702680 3.614585 0.149828 11 7 0 -0.809356 1.504932 0.077952 12 1 0 -1.752141 1.505192 0.437588 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.365018 0.000000 3 C 2.427292 1.420874 0.000000 4 C 2.782750 2.427577 1.420828 0.000000 5 C 2.422336 2.782756 2.427282 1.365042 0.000000 6 H 1.082840 2.163597 3.432718 3.863107 3.375327 7 H 2.108838 1.085897 2.182850 3.423336 3.868407 8 H 3.408301 2.188308 1.082536 2.188302 3.408317 9 H 3.868402 3.423357 2.182830 1.085899 2.108831 10 H 3.375342 3.863114 3.432693 2.163605 1.082839 11 N 1.403573 2.401206 2.809568 2.401212 1.403566 12 H 2.075666 3.277315 3.782113 3.277335 2.075676 6 7 8 9 10 6 H 0.000000 7 H 2.482906 0.000000 8 H 4.337788 2.534589 0.000000 9 H 4.948108 4.341830 2.534630 0.000000 10 H 4.219209 4.948115 4.337791 2.482864 0.000000 11 N 2.113556 3.375476 3.892099 3.375465 2.113571 12 H 2.373493 4.165375 4.862043 4.165376 2.373545 11 12 11 N 0.000000 12 H 1.009049 0.000000 Stoichiometry C5H6N(2) Framework group C1[X(C5H6N)] Deg. of freedom 30 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.654154 -1.211098 0.008661 2 6 0 0.710861 -1.213873 0.007009 3 6 0 1.449413 -0.000142 -0.009824 4 6 0 0.711141 1.213704 0.007014 5 6 0 -0.653898 1.211238 0.008658 6 1 0 -1.258650 -2.109460 0.017146 7 1 0 1.223488 -2.171044 0.021456 8 1 0 2.531824 -0.000289 0.006649 9 1 0 1.223939 2.170786 0.021469 10 1 0 -1.258171 2.109750 0.017125 11 7 0 -1.359646 0.000149 -0.063302 12 1 0 -2.325079 0.000238 0.230159 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6690985 5.5095761 2.7975395 Standard basis: 6-31G(d,p) (6D, 7F) There are 120 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 22 alpha electrons 21 beta electrons nuclear repulsion energy 213.5742977012 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 120 RedAO= T NBF= 120 NBsUse= 120 1.00D-06 NBFU= 120 Initial guess read from the read-write file. 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: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7720 S= 0.5109 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 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. Keep R1 and R2 ints in memory in canonical form, NReq=53819636. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(UB3LYP) = -248.847916017 A.U. after 13 cycles Convg = 0.3445D-08 -V/T = 2.0099 = 0.0000 = 0.0000 = 0.5000 = 0.7718 S= 0.5109 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7718, after 0.7503 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000016072 0.000097297 -0.000300185 2 6 0.000003539 -0.000197194 -0.000006009 3 6 0.000027694 -0.000019397 0.000377994 4 6 -0.000018820 0.000218532 -0.000004754 5 6 0.000031801 -0.000094218 -0.000300229 6 1 0.000061602 0.000034385 0.000036046 7 1 -0.000029916 0.000070993 -0.000005132 8 1 -0.000029308 0.000002208 -0.000204214 9 1 -0.000027453 -0.000073268 -0.000005588 10 1 0.000059668 -0.000035924 0.000036556 11 7 0.000109378 -0.000004608 0.000504748 12 1 -0.000204254 0.000001194 -0.000129233 ------------------------------------------------------------------- Cartesian Forces: Max 0.000504748 RMS 0.000151224 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000144289 RMS 0.000060136 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 Swaping is turned off. Update second derivatives using D2CorX and points 4 5 6 DE= -4.17D-05 DEPred=-3.43D-05 R= 1.21D+00 SS= 1.41D+00 RLast= 8.58D-02 DXNew= 2.0805D+00 2.5725D-01 Trust test= 1.21D+00 RLast= 8.58D-02 DXMaxT set to 1.24D+00 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00452 0.01796 0.01959 0.02075 0.02111 Eigenvalues --- 0.02154 0.02158 0.02247 0.02477 0.14589 Eigenvalues --- 0.15980 0.15985 0.15999 0.16000 0.16147 Eigenvalues --- 0.21964 0.22050 0.23422 0.33698 0.33717 Eigenvalues --- 0.33719 0.33803 0.34108 0.42068 0.42138 Eigenvalues --- 0.46431 0.46448 0.46708 0.47137 0.50135 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-1.06634024D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.31010 -0.30962 -0.00048 Iteration 1 RMS(Cart)= 0.00291038 RMS(Int)= 0.00003782 Iteration 2 RMS(Cart)= 0.00001679 RMS(Int)= 0.00003211 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003211 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.57951 -0.00004 0.00048 -0.00030 0.00018 2.57969 R2 2.04627 -0.00006 -0.00017 -0.00005 -0.00022 2.04605 R3 2.65237 -0.00002 -0.00077 -0.00016 -0.00091 2.65146 R4 2.68506 0.00003 -0.00023 0.00024 -0.00001 2.68506 R5 2.05205 -0.00008 -0.00010 -0.00012 -0.00022 2.05183 R6 2.68498 0.00005 -0.00021 0.00027 0.00005 2.68502 R7 2.04570 -0.00002 0.00024 -0.00015 0.00009 2.04579 R8 2.57955 -0.00005 0.00046 -0.00031 0.00015 2.57971 R9 2.05205 -0.00008 -0.00010 -0.00012 -0.00022 2.05183 R10 2.04627 -0.00006 -0.00017 -0.00006 -0.00022 2.04605 R11 2.65236 -0.00002 -0.00076 -0.00015 -0.00089 2.65146 R12 1.90683 0.00014 -0.00026 -0.00010 -0.00036 1.90647 A1 2.16105 -0.00007 -0.00051 0.00015 -0.00039 2.16066 A2 2.09940 0.00008 -0.00053 0.00010 -0.00040 2.09900 A3 2.02167 -0.00001 0.00130 -0.00026 0.00100 2.02268 A4 2.11538 -0.00005 -0.00057 0.00014 -0.00043 2.11495 A5 2.06446 0.00003 0.00063 -0.00019 0.00044 2.06490 A6 2.10334 0.00002 -0.00006 0.00005 -0.00001 2.10333 A7 2.04828 0.00002 0.00097 -0.00028 0.00067 2.04895 A8 2.11698 0.00000 -0.00047 0.00028 -0.00019 2.11679 A9 2.11704 -0.00001 -0.00048 0.00025 -0.00023 2.11681 A10 2.11540 -0.00005 -0.00057 0.00013 -0.00044 2.11496 A11 2.10338 0.00001 -0.00008 0.00004 -0.00004 2.10334 A12 2.06441 0.00004 0.00065 -0.00017 0.00048 2.06488 A13 2.16103 -0.00007 -0.00050 0.00016 -0.00038 2.16065 A14 2.09939 0.00008 -0.00053 0.00011 -0.00040 2.09899 A15 2.02171 -0.00001 0.00129 -0.00027 0.00098 2.02269 A16 2.08204 -0.00006 0.00146 0.00010 0.00150 2.08354 A17 2.05565 0.00006 0.00173 0.00118 0.00276 2.05841 A18 2.05568 0.00006 0.00173 0.00116 0.00274 2.05842 D1 3.13710 0.00001 0.00275 0.00012 0.00286 3.13996 D2 -0.00714 0.00003 0.00249 0.00083 0.00331 -0.00383 D3 0.04700 -0.00003 -0.00259 0.00018 -0.00240 0.04460 D4 -3.09723 -0.00001 -0.00285 0.00089 -0.00196 -3.09919 D5 -0.11917 0.00011 0.00246 0.00236 0.00483 -0.11433 D6 -2.80879 -0.00006 -0.00910 -0.00372 -0.01283 -2.82163 D7 3.06995 0.00007 -0.00241 0.00240 0.00001 3.06996 D8 0.38033 -0.00010 -0.01396 -0.00368 -0.01766 0.36267 D9 0.02524 -0.00004 0.00248 -0.00266 -0.00019 0.02505 D10 3.12234 0.00010 0.00274 0.00384 0.00658 3.12892 D11 -3.11366 -0.00006 0.00274 -0.00338 -0.00064 -3.11430 D12 -0.01655 0.00008 0.00301 0.00312 0.00613 -0.01042 D13 -0.02524 0.00004 -0.00248 0.00268 0.00019 -0.02505 D14 3.11365 0.00006 -0.00272 0.00338 0.00065 3.11430 D15 -3.12235 -0.00010 -0.00275 -0.00383 -0.00658 -3.12892 D16 0.01655 -0.00008 -0.00299 -0.00313 -0.00612 0.01043 D17 -3.13707 -0.00001 -0.00272 -0.00015 -0.00286 -3.13993 D18 -0.04699 0.00003 0.00261 -0.00021 0.00239 -0.04460 D19 0.00716 -0.00003 -0.00248 -0.00083 -0.00331 0.00385 D20 3.09725 0.00001 0.00284 -0.00089 0.00194 3.09919 D21 0.11916 -0.00011 -0.00247 -0.00234 -0.00483 0.11433 D22 2.80878 0.00006 0.00909 0.00374 0.01284 2.82162 D23 -3.06997 -0.00007 0.00239 -0.00239 -0.00001 -3.06998 D24 -0.38035 0.00010 0.01395 0.00369 0.01766 -0.36269 Item Value Threshold Converged? Maximum Force 0.000144 0.000450 YES RMS Force 0.000060 0.000300 YES Maximum Displacement 0.015474 0.001800 NO RMS Displacement 0.002910 0.001200 NO Predicted change in Energy=-4.575966D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.100438 0.293625 0.102044 2 6 0 1.261304 0.290737 0.006202 3 6 0 1.996468 1.504711 -0.062166 4 6 0 1.261429 2.718826 0.004661 5 6 0 -0.100321 2.716200 0.100505 6 1 0 -0.702349 -0.604797 0.155240 7 1 0 1.774000 -0.666144 -0.014703 8 1 0 3.077140 1.504606 -0.126505 9 1 0 1.774208 3.675637 -0.017465 10 1 0 -0.702138 3.614752 0.152538 11 7 0 -0.808225 1.504932 0.081145 12 1 0 -1.755069 1.505194 0.429399 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.365114 0.000000 3 C 2.427078 1.420870 0.000000 4 C 2.783121 2.428089 1.420853 0.000000 5 C 2.422575 2.783125 2.427075 1.365121 0.000000 6 H 1.082723 2.163360 3.432332 3.863362 3.375567 7 H 2.109100 1.085779 2.182741 3.423614 3.868670 8 H 3.408183 2.188229 1.082586 2.188229 3.408190 9 H 3.868667 3.423620 2.182732 1.085780 2.109098 10 H 3.375570 3.863366 3.432324 2.163365 1.082722 11 N 1.403091 2.400591 2.808352 2.400594 1.403093 12 H 2.076744 3.279102 3.783605 3.279110 2.076751 6 7 8 9 10 6 H 0.000000 7 H 2.482931 0.000000 8 H 4.337453 2.534330 0.000000 9 H 4.948259 4.341782 2.534344 0.000000 10 H 4.219549 4.948263 4.337457 2.482921 0.000000 11 N 2.113683 3.375003 3.890910 3.375002 2.113691 12 H 2.373909 4.167285 4.864080 4.167290 2.373931 11 12 11 N 0.000000 12 H 1.008858 0.000000 Stoichiometry C5H6N(2) Framework group C1[X(C5H6N)] Deg. of freedom 30 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.654183 -1.211254 0.008007 2 6 0 0.710927 -1.214083 0.007155 3 6 0 1.449014 -0.000067 -0.009123 4 6 0 0.711054 1.214007 0.007158 5 6 0 -0.654065 1.211321 0.008009 6 1 0 -1.258298 -2.109709 0.018622 7 1 0 1.223876 -2.170951 0.021374 8 1 0 2.531544 -0.000133 0.001894 9 1 0 1.224088 2.170831 0.021373 10 1 0 -1.258082 2.109840 0.018605 11 7 0 -1.358853 0.000067 -0.061329 12 1 0 -2.327636 0.000109 0.220193 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6681448 5.5119051 2.7976561 Standard basis: 6-31G(d,p) (6D, 7F) There are 120 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 22 alpha electrons 21 beta electrons nuclear repulsion energy 213.5873780093 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 120 RedAO= T NBF= 120 NBsUse= 120 1.00D-06 NBFU= 120 Initial guess read from the read-write file. 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: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7718 S= 0.5109 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. Keep R1 and R2 ints in memory in canonical form, NReq=53819636. SCF Done: E(UB3LYP) = -248.847922005 A.U. after 11 cycles Convg = 0.4927D-08 -V/T = 2.0099 = 0.0000 = 0.0000 = 0.5000 = 0.7717 S= 0.5108 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7717, after 0.7503 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000270408 -0.000074029 -0.000071282 2 6 -0.000176041 -0.000031690 -0.000042298 3 6 0.000255227 -0.000007152 0.000177116 4 6 -0.000182956 0.000039475 -0.000042242 5 6 0.000274230 0.000072453 -0.000072370 6 1 -0.000041232 0.000025589 -0.000032329 7 1 -0.000027831 0.000001883 -0.000008454 8 1 -0.000051017 0.000000999 -0.000069913 9 1 -0.000027140 -0.000002631 -0.000008318 10 1 -0.000041876 -0.000025881 -0.000031710 11 7 -0.000169043 0.000000553 0.000265867 12 1 -0.000082729 0.000000433 -0.000064067 ------------------------------------------------------------------- Cartesian Forces: Max 0.000274230 RMS 0.000113373 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000106488 RMS 0.000051045 Search for a local minimum. Step number 7 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 DE= -5.99D-06 DEPred=-4.58D-06 R= 1.31D+00 SS= 1.41D+00 RLast= 3.53D-02 DXNew= 2.0805D+00 1.0578D-01 Trust test= 1.31D+00 RLast= 3.53D-02 DXMaxT set to 1.24D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00388 0.01398 0.01958 0.02075 0.02091 Eigenvalues --- 0.02154 0.02172 0.02235 0.02450 0.14686 Eigenvalues --- 0.15985 0.15989 0.15999 0.16000 0.16656 Eigenvalues --- 0.21967 0.22506 0.23512 0.33716 0.33719 Eigenvalues --- 0.33743 0.33788 0.34130 0.42071 0.42125 Eigenvalues --- 0.46433 0.46447 0.46904 0.48087 0.49828 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 RFO step: Lambda=-4.39460344D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.10976 -1.35984 0.25154 -0.00146 Iteration 1 RMS(Cart)= 0.00163468 RMS(Int)= 0.00001206 Iteration 2 RMS(Cart)= 0.00000722 RMS(Int)= 0.00000913 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000913 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.57969 -0.00010 -0.00018 0.00004 -0.00014 2.57955 R2 2.04605 0.00000 -0.00011 0.00014 0.00003 2.04608 R3 2.65146 0.00009 -0.00040 0.00015 -0.00026 2.65119 R4 2.68506 0.00009 0.00018 0.00010 0.00028 2.68534 R5 2.05183 -0.00001 -0.00016 0.00014 -0.00003 2.05180 R6 2.68502 0.00010 0.00022 0.00010 0.00033 2.68535 R7 2.04579 -0.00005 -0.00009 -0.00003 -0.00012 2.04567 R8 2.57971 -0.00011 -0.00020 0.00004 -0.00016 2.57954 R9 2.05183 -0.00001 -0.00016 0.00014 -0.00003 2.05180 R10 2.04605 0.00000 -0.00011 0.00014 0.00003 2.04608 R11 2.65146 0.00009 -0.00040 0.00014 -0.00026 2.65120 R12 1.90647 0.00006 -0.00021 -0.00005 -0.00025 1.90621 A1 2.16066 0.00002 -0.00002 0.00019 0.00019 2.16084 A2 2.09900 0.00005 -0.00004 -0.00007 -0.00011 2.09889 A3 2.02268 -0.00007 0.00008 -0.00012 -0.00002 2.02266 A4 2.11495 0.00004 -0.00002 0.00017 0.00015 2.11511 A5 2.06490 -0.00004 -0.00001 -0.00019 -0.00021 2.06469 A6 2.10333 0.00001 0.00004 0.00002 0.00005 2.10338 A7 2.04895 -0.00008 -0.00003 -0.00013 -0.00017 2.04879 A8 2.11679 0.00004 0.00016 0.00007 0.00021 2.11700 A9 2.11681 0.00004 0.00013 0.00007 0.00018 2.11699 A10 2.11496 0.00003 -0.00003 0.00017 0.00015 2.11511 A11 2.10334 0.00001 0.00002 0.00002 0.00004 2.10338 A12 2.06488 -0.00004 0.00001 -0.00019 -0.00018 2.06470 A13 2.16065 0.00002 -0.00001 0.00019 0.00019 2.16085 A14 2.09899 0.00005 -0.00003 -0.00007 -0.00011 2.09889 A15 2.02269 -0.00007 0.00007 -0.00011 -0.00003 2.02266 A16 2.08354 -0.00008 0.00052 0.00018 0.00069 2.08423 A17 2.05841 0.00006 0.00170 0.00048 0.00221 2.06062 A18 2.05842 0.00006 0.00168 0.00048 0.00219 2.06062 D1 3.13996 -0.00001 0.00099 -0.00070 0.00030 3.14026 D2 -0.00383 -0.00001 0.00168 -0.00139 0.00029 -0.00354 D3 0.04460 0.00000 -0.00059 -0.00067 -0.00126 0.04333 D4 -3.09919 0.00000 0.00010 -0.00137 -0.00127 -3.10047 D5 -0.11433 0.00006 0.00336 0.00225 0.00560 -0.10874 D6 -2.82163 -0.00004 -0.00710 -0.00070 -0.00780 -2.82943 D7 3.06996 0.00007 0.00188 0.00226 0.00415 3.07411 D8 0.36267 -0.00003 -0.00858 -0.00068 -0.00925 0.35342 D9 0.02505 -0.00005 -0.00215 -0.00089 -0.00304 0.02201 D10 3.12892 0.00003 0.00509 -0.00066 0.00443 3.13335 D11 -3.11430 -0.00005 -0.00286 -0.00017 -0.00303 -3.11733 D12 -0.01042 0.00003 0.00439 0.00005 0.00444 -0.00599 D13 -0.02505 0.00005 0.00217 0.00087 0.00304 -0.02201 D14 3.11430 0.00005 0.00285 0.00017 0.00303 3.11733 D15 -3.12892 -0.00003 -0.00508 0.00065 -0.00443 -3.13336 D16 0.01043 -0.00003 -0.00439 -0.00005 -0.00444 0.00599 D17 -3.13993 0.00001 -0.00101 0.00070 -0.00031 -3.14025 D18 -0.04460 0.00000 0.00056 0.00070 0.00127 -0.04333 D19 0.00385 0.00001 -0.00168 0.00138 -0.00030 0.00354 D20 3.09919 0.00000 -0.00011 0.00138 0.00128 3.10047 D21 0.11433 -0.00006 -0.00334 -0.00226 -0.00560 0.10873 D22 2.82162 0.00004 0.00712 0.00068 0.00780 2.82942 D23 -3.06998 -0.00007 -0.00187 -0.00226 -0.00413 -3.07411 D24 -0.36269 0.00003 0.00859 0.00069 0.00927 -0.35342 Item Value Threshold Converged? Maximum Force 0.000106 0.000450 YES RMS Force 0.000051 0.000300 YES Maximum Displacement 0.007411 0.001800 NO RMS Displacement 0.001634 0.001200 NO Predicted change in Energy=-1.224683D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.100220 0.293500 0.102525 2 6 0 1.261445 0.290664 0.006650 3 6 0 1.996960 1.504705 -0.059843 4 6 0 1.261561 2.718906 0.005106 5 6 0 -0.100101 2.716326 0.100981 6 1 0 -0.702350 -0.604858 0.154599 7 1 0 1.773867 -0.666314 -0.015751 8 1 0 3.077318 1.504611 -0.128296 9 1 0 1.774084 3.675801 -0.018515 10 1 0 -0.702150 3.614804 0.151905 11 7 0 -0.807605 1.504935 0.085067 12 1 0 -1.756799 1.505201 0.426468 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.365039 0.000000 3 C 2.427251 1.421020 0.000000 4 C 2.783259 2.428242 1.421026 0.000000 5 C 2.422826 2.783260 2.427253 1.365036 0.000000 6 H 1.082737 2.163409 3.432567 3.863509 3.375772 7 H 2.108894 1.085765 2.182896 3.423829 3.868803 8 H 3.408346 2.188441 1.082524 2.188442 3.408345 9 H 3.868802 3.423826 2.182898 1.085765 2.108896 10 H 3.375770 3.863510 3.432572 2.163410 1.082737 11 N 1.402951 2.400327 2.808306 2.400327 1.402955 12 H 2.077838 3.280417 3.785129 3.280415 2.077838 6 7 8 9 10 6 H 0.000000 7 H 2.482831 0.000000 8 H 4.337716 2.534673 0.000000 9 H 4.948407 4.342116 2.534667 0.000000 10 H 4.219663 4.948408 4.337719 2.482840 0.000000 11 N 2.113561 3.374683 3.890778 3.374686 2.113560 12 H 2.374473 4.168529 4.865845 4.168531 2.374468 11 12 11 N 0.000000 12 H 1.008724 0.000000 Stoichiometry C5H6N(2) Framework group C1[X(C5H6N)] Deg. of freedom 30 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.654075 -1.211423 0.007264 2 6 0 0.710961 -1.214108 0.006774 3 6 0 1.449191 0.000023 -0.007393 4 6 0 0.710918 1.214134 0.006776 5 6 0 -0.654116 1.211403 0.007263 6 1 0 -1.258273 -2.109854 0.016566 7 1 0 1.223802 -2.171038 0.019630 8 1 0 2.531692 0.000045 -0.000184 9 1 0 1.223732 2.171078 0.019632 10 1 0 -1.258350 2.109809 0.016560 11 7 0 -1.358644 -0.000024 -0.058818 12 1 0 -2.329374 -0.000039 0.215420 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6677312 5.5120962 2.7973820 Standard basis: 6-31G(d,p) (6D, 7F) There are 120 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 22 alpha electrons 21 beta electrons nuclear repulsion energy 213.5854408318 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 120 RedAO= T NBF= 120 NBsUse= 120 1.00D-06 NBFU= 120 Initial guess read from the read-write file. 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: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7717 S= 0.5108 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. Keep R1 and R2 ints in memory in canonical form, NReq=53819636. SCF Done: E(UB3LYP) = -248.847924184 A.U. after 11 cycles Convg = 0.3647D-08 -V/T = 2.0099 = 0.0000 = 0.0000 = 0.5000 = 0.7717 S= 0.5108 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7717, after 0.7503 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000107284 -0.000050677 0.000026059 2 6 -0.000067010 0.000018596 0.000001081 3 6 0.000075567 0.000002398 -0.000031292 4 6 -0.000064080 -0.000020902 0.000000356 5 6 0.000104649 0.000048756 0.000026144 6 1 -0.000016029 0.000026333 -0.000031956 7 1 -0.000013886 -0.000001941 -0.000020142 8 1 -0.000017001 -0.000000204 0.000030935 9 1 -0.000014342 0.000002149 -0.000020048 10 1 -0.000015461 -0.000026247 -0.000031791 11 7 -0.000074128 0.000001940 0.000071825 12 1 -0.000005562 -0.000000200 -0.000021171 ------------------------------------------------------------------- Cartesian Forces: Max 0.000107284 RMS 0.000041618 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000049494 RMS 0.000019670 Search for a local minimum. Step number 8 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 DE= -2.18D-06 DEPred=-1.22D-06 R= 1.78D+00 SS= 1.41D+00 RLast= 2.29D-02 DXNew= 2.0805D+00 6.8627D-02 Trust test= 1.78D+00 RLast= 2.29D-02 DXMaxT set to 1.24D+00 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00361 0.01043 0.01958 0.02065 0.02075 Eigenvalues --- 0.02154 0.02167 0.02250 0.02441 0.14756 Eigenvalues --- 0.15986 0.15992 0.15997 0.16000 0.16279 Eigenvalues --- 0.21942 0.21970 0.22676 0.33673 0.33717 Eigenvalues --- 0.33719 0.33778 0.34132 0.42072 0.42103 Eigenvalues --- 0.46084 0.46436 0.46455 0.46950 0.49074 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-7.14987715D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.43555 -0.62791 0.15723 0.04789 -0.01276 Iteration 1 RMS(Cart)= 0.00072282 RMS(Int)= 0.00000415 Iteration 2 RMS(Cart)= 0.00000075 RMS(Int)= 0.00000411 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.57955 -0.00005 -0.00012 0.00000 -0.00011 2.57944 R2 2.04608 -0.00001 0.00006 -0.00009 -0.00003 2.04604 R3 2.65119 0.00002 0.00004 -0.00006 -0.00001 2.65118 R4 2.68534 0.00002 0.00014 -0.00007 0.00007 2.68541 R5 2.05180 0.00000 0.00004 -0.00004 0.00001 2.05181 R6 2.68535 0.00002 0.00015 -0.00007 0.00007 2.68542 R7 2.04567 -0.00002 -0.00008 0.00002 -0.00007 2.04561 R8 2.57954 -0.00005 -0.00012 0.00001 -0.00011 2.57943 R9 2.05180 0.00000 0.00004 -0.00004 0.00001 2.05180 R10 2.04608 -0.00001 0.00006 -0.00009 -0.00003 2.04604 R11 2.65120 0.00002 0.00004 -0.00006 -0.00002 2.65118 R12 1.90621 0.00000 -0.00010 0.00001 -0.00009 1.90612 A1 2.16084 0.00002 0.00023 -0.00005 0.00018 2.16102 A2 2.09889 0.00001 -0.00002 0.00000 -0.00001 2.09888 A3 2.02266 -0.00003 -0.00023 0.00004 -0.00020 2.02247 A4 2.11511 0.00002 0.00019 -0.00005 0.00013 2.11524 A5 2.06469 -0.00002 -0.00021 0.00004 -0.00017 2.06452 A6 2.10338 0.00000 0.00003 0.00001 0.00004 2.10342 A7 2.04879 -0.00003 -0.00025 0.00010 -0.00016 2.04863 A8 2.11700 0.00002 0.00015 -0.00006 0.00010 2.11709 A9 2.11699 0.00002 0.00014 -0.00005 0.00010 2.11709 A10 2.11511 0.00002 0.00019 -0.00005 0.00013 2.11524 A11 2.10338 0.00000 0.00002 0.00002 0.00004 2.10342 A12 2.06470 -0.00002 -0.00021 0.00004 -0.00017 2.06453 A13 2.16085 0.00002 0.00023 -0.00005 0.00017 2.16102 A14 2.09889 0.00001 -0.00002 0.00000 -0.00001 2.09888 A15 2.02266 -0.00003 -0.00024 0.00004 -0.00019 2.02246 A16 2.08423 -0.00003 0.00004 0.00007 0.00010 2.08433 A17 2.06062 0.00002 0.00044 0.00013 0.00055 2.06117 A18 2.06062 0.00002 0.00044 0.00013 0.00055 2.06116 D1 3.14026 -0.00002 -0.00053 -0.00057 -0.00110 3.13916 D2 -0.00354 -0.00001 -0.00070 -0.00002 -0.00072 -0.00426 D3 0.04333 0.00000 0.00011 -0.00030 -0.00020 0.04314 D4 -3.10047 0.00001 -0.00006 0.00025 0.00018 -3.10029 D5 -0.10874 0.00001 0.00104 0.00060 0.00165 -0.10709 D6 -2.82943 -0.00002 -0.00129 -0.00026 -0.00155 -2.83098 D7 3.07411 0.00003 0.00162 0.00085 0.00247 3.07658 D8 0.35342 0.00000 -0.00071 -0.00001 -0.00072 0.35270 D9 0.02201 -0.00001 -0.00122 -0.00001 -0.00123 0.02078 D10 3.13335 -0.00001 0.00035 -0.00044 -0.00009 3.13326 D11 -3.11733 -0.00002 -0.00104 -0.00057 -0.00162 -3.11895 D12 -0.00599 -0.00002 0.00052 -0.00100 -0.00047 -0.00646 D13 -0.02201 0.00001 0.00122 0.00002 0.00124 -0.02078 D14 3.11733 0.00002 0.00104 0.00058 0.00162 3.11895 D15 -3.13336 0.00001 -0.00035 0.00044 0.00009 -3.13326 D16 0.00599 0.00002 -0.00053 0.00100 0.00047 0.00646 D17 -3.14025 0.00002 0.00052 0.00056 0.00109 -3.13916 D18 -0.04333 0.00000 -0.00010 0.00029 0.00019 -0.04314 D19 0.00354 0.00001 0.00070 0.00002 0.00072 0.00426 D20 3.10047 -0.00001 0.00007 -0.00026 -0.00018 3.10028 D21 0.10873 -0.00001 -0.00105 -0.00060 -0.00164 0.10709 D22 2.82942 0.00002 0.00129 0.00026 0.00155 2.83098 D23 -3.07411 -0.00003 -0.00161 -0.00085 -0.00247 -3.07658 D24 -0.35342 0.00000 0.00072 0.00001 0.00073 -0.35269 Item Value Threshold Converged? Maximum Force 0.000049 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.002844 0.001800 NO RMS Displacement 0.000723 0.001200 YES Predicted change in Energy=-1.851969D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.100112 0.293472 0.102886 2 6 0 1.261474 0.290692 0.006753 3 6 0 1.997162 1.504705 -0.059118 4 6 0 1.261591 2.718878 0.005205 5 6 0 -0.099993 2.716352 0.101343 6 1 0 -0.702454 -0.604806 0.153525 7 1 0 1.773701 -0.666370 -0.016703 8 1 0 3.077477 1.504612 -0.127692 9 1 0 1.773915 3.675856 -0.019474 10 1 0 -0.702250 3.614751 0.150839 11 7 0 -0.807461 1.504937 0.086571 12 1 0 -1.757040 1.505201 0.426760 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.364979 0.000000 3 C 2.427322 1.421057 0.000000 4 C 2.783230 2.428186 1.421062 0.000000 5 C 2.422881 2.783230 2.427323 1.364976 0.000000 6 H 1.082720 2.163440 3.432664 3.863463 3.375763 7 H 2.108737 1.085769 2.182957 3.423833 3.868782 8 H 3.408387 2.188503 1.082489 2.188503 3.408385 9 H 3.868782 3.423831 2.182959 1.085768 2.108738 10 H 3.375761 3.863462 3.432667 2.163439 1.082720 11 N 1.402945 2.400261 2.808405 2.400260 1.402946 12 H 2.078122 3.280681 3.785514 3.280679 2.078122 6 7 8 9 10 6 H 0.000000 7 H 2.482763 0.000000 8 H 4.337811 2.534820 0.000000 9 H 4.948374 4.342227 2.534815 0.000000 10 H 4.219558 4.948373 4.337811 2.482767 0.000000 11 N 2.113415 3.374557 3.890842 3.374558 2.113414 12 H 2.374645 4.168754 4.866207 4.168754 2.374640 11 12 11 N 0.000000 12 H 1.008677 0.000000 Stoichiometry C5H6N(2) Framework group C1[X(C5H6N)] Deg. of freedom 30 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.654049 -1.211447 0.007120 2 6 0 0.710927 -1.214085 0.006586 3 6 0 1.449296 0.000013 -0.006828 4 6 0 0.710900 1.214101 0.006585 5 6 0 -0.654073 1.211434 0.007121 6 1 0 -1.258365 -2.109793 0.014878 7 1 0 1.223638 -2.171101 0.018458 8 1 0 2.531761 0.000028 0.000430 9 1 0 1.223596 2.171125 0.018455 10 1 0 -1.258411 2.109765 0.014881 11 7 0 -1.358644 -0.000014 -0.057931 12 1 0 -2.329718 -0.000022 0.214914 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6678573 5.5120210 2.7973318 Standard basis: 6-31G(d,p) (6D, 7F) There are 120 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 22 alpha electrons 21 beta electrons nuclear repulsion energy 213.5859698366 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 120 RedAO= T NBF= 120 NBsUse= 120 1.00D-06 NBFU= 120 Initial guess read from the read-write file. 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: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7717 S= 0.5108 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. Keep R1 and R2 ints in memory in canonical form, NReq=53819636. SCF Done: E(UB3LYP) = -248.847924488 A.U. after 9 cycles Convg = 0.9417D-08 -V/T = 2.0099 = 0.0000 = 0.0000 = 0.5000 = 0.7717 S= 0.5108 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7717, after 0.7503 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000464 0.000001591 0.000001816 2 6 0.000003953 -0.000003557 0.000004891 3 6 -0.000006019 0.000002094 -0.000042858 4 6 0.000006325 0.000001333 0.000004722 5 6 -0.000001306 -0.000002024 0.000001767 6 1 -0.000001063 0.000001281 -0.000005088 7 1 -0.000002425 0.000002322 -0.000009542 8 1 0.000001710 -0.000000271 0.000030454 9 1 -0.000002709 -0.000002121 -0.000009418 10 1 -0.000000835 -0.000001117 -0.000005149 11 7 0.000007829 0.000000590 0.000032547 12 1 -0.000005922 -0.000000121 -0.000004142 ------------------------------------------------------------------- Cartesian Forces: Max 0.000042858 RMS 0.000011021 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000014722 RMS 0.000004881 Search for a local minimum. Step number 9 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 DE= -3.04D-07 DEPred=-1.85D-07 R= 1.64D+00 Trust test= 1.64D+00 RLast= 6.06D-03 DXMaxT set to 1.24D+00 ITU= 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00331 0.00859 0.01838 0.01958 0.02075 Eigenvalues --- 0.02153 0.02155 0.02173 0.02376 0.14773 Eigenvalues --- 0.15871 0.15986 0.15993 0.15999 0.16003 Eigenvalues --- 0.21857 0.21970 0.22745 0.33669 0.33717 Eigenvalues --- 0.33719 0.33787 0.34131 0.42073 0.42106 Eigenvalues --- 0.46138 0.46437 0.46448 0.46984 0.49286 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-1.06873323D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.74409 -0.81782 -0.06105 0.19678 -0.06200 Iteration 1 RMS(Cart)= 0.00040986 RMS(Int)= 0.00000530 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000530 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.57944 0.00000 0.00000 0.00000 0.00000 2.57943 R2 2.04604 0.00000 -0.00003 0.00003 0.00000 2.04604 R3 2.65118 0.00000 -0.00002 -0.00002 -0.00004 2.65114 R4 2.68541 0.00000 -0.00001 0.00002 0.00000 2.68541 R5 2.05181 0.00000 0.00002 -0.00002 -0.00001 2.05180 R6 2.68542 0.00000 -0.00002 0.00002 0.00000 2.68541 R7 2.04561 0.00000 -0.00001 0.00000 0.00000 2.04560 R8 2.57943 0.00000 0.00000 0.00000 0.00000 2.57943 R9 2.05180 0.00000 0.00002 -0.00002 -0.00001 2.05180 R10 2.04604 0.00000 -0.00003 0.00003 0.00000 2.04604 R11 2.65118 0.00000 -0.00002 -0.00002 -0.00004 2.65114 R12 1.90612 0.00000 -0.00005 0.00002 -0.00003 1.90610 A1 2.16102 0.00000 0.00007 -0.00002 0.00004 2.16105 A2 2.09888 0.00000 -0.00005 0.00002 -0.00002 2.09885 A3 2.02247 0.00000 -0.00002 0.00001 -0.00002 2.02244 A4 2.11524 0.00000 0.00003 -0.00002 0.00001 2.11526 A5 2.06452 0.00000 -0.00005 0.00002 -0.00002 2.06450 A6 2.10342 0.00000 0.00001 0.00000 0.00001 2.10343 A7 2.04863 0.00000 0.00000 0.00001 0.00000 2.04863 A8 2.11709 0.00000 -0.00001 -0.00001 -0.00001 2.11708 A9 2.11709 0.00000 -0.00001 -0.00001 -0.00001 2.11708 A10 2.11524 0.00000 0.00003 -0.00002 0.00002 2.11525 A11 2.10342 0.00000 0.00002 0.00000 0.00001 2.10343 A12 2.06453 0.00000 -0.00005 0.00002 -0.00003 2.06450 A13 2.16102 0.00000 0.00006 -0.00002 0.00003 2.16105 A14 2.09888 0.00000 -0.00005 0.00002 -0.00002 2.09885 A15 2.02246 0.00000 -0.00002 0.00001 -0.00002 2.02245 A16 2.08433 0.00000 0.00011 0.00001 0.00011 2.08444 A17 2.06117 0.00000 0.00022 0.00003 0.00022 2.06139 A18 2.06116 0.00000 0.00022 0.00003 0.00022 2.06139 D1 3.13916 0.00000 -0.00068 0.00025 -0.00043 3.13873 D2 -0.00426 0.00000 -0.00051 0.00020 -0.00031 -0.00458 D3 0.04314 0.00000 -0.00025 0.00004 -0.00020 0.04293 D4 -3.10029 0.00000 -0.00008 -0.00001 -0.00009 -3.10037 D5 -0.10709 0.00001 0.00066 0.00022 0.00088 -0.10621 D6 -2.83098 0.00000 -0.00066 0.00006 -0.00060 -2.83157 D7 3.07658 0.00001 0.00106 0.00003 0.00108 3.07767 D8 0.35270 0.00000 -0.00026 -0.00013 -0.00039 0.35231 D9 0.02078 0.00000 -0.00017 -0.00029 -0.00047 0.02031 D10 3.13326 -0.00001 -0.00073 -0.00040 -0.00113 3.13213 D11 -3.11895 0.00000 -0.00035 -0.00024 -0.00059 -3.11953 D12 -0.00646 -0.00001 -0.00091 -0.00034 -0.00125 -0.00771 D13 -0.02078 0.00000 0.00018 0.00029 0.00047 -0.02031 D14 3.11895 0.00000 0.00035 0.00023 0.00058 3.11953 D15 -3.13326 0.00001 0.00073 0.00040 0.00113 -3.13213 D16 0.00646 0.00001 0.00091 0.00034 0.00125 0.00771 D17 -3.13916 0.00000 0.00068 -0.00025 0.00043 -3.13873 D18 -0.04314 0.00000 0.00024 -0.00004 0.00020 -0.04293 D19 0.00426 0.00000 0.00051 -0.00019 0.00031 0.00457 D20 3.10028 0.00000 0.00007 0.00002 0.00009 3.10037 D21 0.10709 -0.00001 -0.00065 -0.00022 -0.00088 0.10621 D22 2.83098 0.00000 0.00066 -0.00006 0.00060 2.83157 D23 -3.07658 -0.00001 -0.00106 -0.00003 -0.00108 -3.07767 D24 -0.35269 0.00000 0.00026 0.00013 0.00039 -0.35230 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001732 0.001800 YES RMS Displacement 0.000410 0.001200 YES Predicted change in Energy=-4.080073D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.365 -DE/DX = 0.0 ! ! R2 R(1,6) 1.0827 -DE/DX = 0.0 ! ! R3 R(1,11) 1.4029 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4211 -DE/DX = 0.0 ! ! R5 R(2,7) 1.0858 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4211 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0825 -DE/DX = 0.0 ! ! R8 R(4,5) 1.365 -DE/DX = 0.0 ! ! R9 R(4,9) 1.0858 -DE/DX = 0.0 ! ! R10 R(5,10) 1.0827 -DE/DX = 0.0 ! ! R11 R(5,11) 1.4029 -DE/DX = 0.0 ! ! R12 R(11,12) 1.0087 -DE/DX = 0.0 ! ! A1 A(2,1,6) 123.8172 -DE/DX = 0.0 ! ! A2 A(2,1,11) 120.2567 -DE/DX = 0.0 ! ! A3 A(6,1,11) 115.8787 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.1944 -DE/DX = 0.0 ! ! A5 A(1,2,7) 118.2883 -DE/DX = 0.0 ! ! A6 A(3,2,7) 120.5172 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.3777 -DE/DX = 0.0 ! ! A8 A(2,3,8) 121.3006 -DE/DX = 0.0 ! ! A9 A(4,3,8) 121.3002 -DE/DX = 0.0 ! ! A10 A(3,4,5) 121.1943 -DE/DX = 0.0 ! ! A11 A(3,4,9) 120.517 -DE/DX = 0.0 ! ! A12 A(5,4,9) 118.2886 -DE/DX = 0.0 ! ! A13 A(4,5,10) 123.8173 -DE/DX = 0.0 ! ! A14 A(4,5,11) 120.2568 -DE/DX = 0.0 ! ! A15 A(10,5,11) 115.8785 -DE/DX = 0.0 ! ! A16 A(1,11,5) 119.4233 -DE/DX = 0.0 ! ! A17 A(1,11,12) 118.0962 -DE/DX = 0.0 ! ! A18 A(5,11,12) 118.096 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 179.8605 -DE/DX = 0.0 ! ! D2 D(6,1,2,7) -0.2443 -DE/DX = 0.0 ! ! D3 D(11,1,2,3) 2.4715 -DE/DX = 0.0 ! ! D4 D(11,1,2,7) -177.6333 -DE/DX = 0.0 ! ! D5 D(2,1,11,5) -6.1358 -DE/DX = 0.0 ! ! D6 D(2,1,11,12) -162.2029 -DE/DX = 0.0 ! ! D7 D(6,1,11,5) 176.2752 -DE/DX = 0.0 ! ! D8 D(6,1,11,12) 20.208 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 1.1905 -DE/DX = 0.0 ! ! D10 D(1,2,3,8) 179.5228 -DE/DX = 0.0 ! ! D11 D(7,2,3,4) -178.7024 -DE/DX = 0.0 ! ! D12 D(7,2,3,8) -0.3701 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -1.1904 -DE/DX = 0.0 ! ! D14 D(2,3,4,9) 178.7025 -DE/DX = 0.0 ! ! D15 D(8,3,4,5) -179.5227 -DE/DX = 0.0 ! ! D16 D(8,3,4,9) 0.3702 -DE/DX = 0.0 ! ! D17 D(3,4,5,10) -179.8606 -DE/DX = 0.0 ! ! D18 D(3,4,5,11) -2.4716 -DE/DX = 0.0 ! ! D19 D(9,4,5,10) 0.2442 -DE/DX = 0.0 ! ! D20 D(9,4,5,11) 177.6331 -DE/DX = 0.0 ! ! D21 D(4,5,11,1) 6.1358 -DE/DX = 0.0 ! ! D22 D(4,5,11,12) 162.2031 -DE/DX = 0.0 ! ! D23 D(10,5,11,1) -176.2751 -DE/DX = 0.0 ! ! D24 D(10,5,11,12) -20.2079 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.100112 0.293472 0.102886 2 6 0 1.261474 0.290692 0.006753 3 6 0 1.997162 1.504705 -0.059118 4 6 0 1.261591 2.718878 0.005205 5 6 0 -0.099993 2.716352 0.101343 6 1 0 -0.702454 -0.604806 0.153525 7 1 0 1.773701 -0.666370 -0.016703 8 1 0 3.077477 1.504612 -0.127692 9 1 0 1.773915 3.675856 -0.019474 10 1 0 -0.702250 3.614751 0.150839 11 7 0 -0.807461 1.504937 0.086571 12 1 0 -1.757040 1.505201 0.426760 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.364979 0.000000 3 C 2.427322 1.421057 0.000000 4 C 2.783230 2.428186 1.421062 0.000000 5 C 2.422881 2.783230 2.427323 1.364976 0.000000 6 H 1.082720 2.163440 3.432664 3.863463 3.375763 7 H 2.108737 1.085769 2.182957 3.423833 3.868782 8 H 3.408387 2.188503 1.082489 2.188503 3.408385 9 H 3.868782 3.423831 2.182959 1.085768 2.108738 10 H 3.375761 3.863462 3.432667 2.163439 1.082720 11 N 1.402945 2.400261 2.808405 2.400260 1.402946 12 H 2.078122 3.280681 3.785514 3.280679 2.078122 6 7 8 9 10 6 H 0.000000 7 H 2.482763 0.000000 8 H 4.337811 2.534820 0.000000 9 H 4.948374 4.342227 2.534815 0.000000 10 H 4.219558 4.948373 4.337811 2.482767 0.000000 11 N 2.113415 3.374557 3.890842 3.374558 2.113414 12 H 2.374645 4.168754 4.866207 4.168754 2.374640 11 12 11 N 0.000000 12 H 1.008677 0.000000 Stoichiometry C5H6N(2) Framework group C1[X(C5H6N)] Deg. of freedom 30 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.654049 -1.211447 0.007120 2 6 0 0.710927 -1.214085 0.006586 3 6 0 1.449296 0.000013 -0.006828 4 6 0 0.710900 1.214101 0.006585 5 6 0 -0.654073 1.211434 0.007121 6 1 0 -1.258365 -2.109793 0.014878 7 1 0 1.223638 -2.171101 0.018458 8 1 0 2.531761 0.000028 0.000430 9 1 0 1.223596 2.171125 0.018455 10 1 0 -1.258411 2.109765 0.014881 11 7 0 -1.358644 -0.000014 -0.057931 12 1 0 -2.329718 -0.000022 0.214914 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6678573 5.5120210 2.7973318 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 2-A. Alpha occ. eigenvalues -- -14.36553 -10.20945 -10.20944 -10.17700 -10.17699 Alpha occ. eigenvalues -- -10.16336 -0.94568 -0.78510 -0.75236 -0.63565 Alpha occ. eigenvalues -- -0.61141 -0.54883 -0.47923 -0.45930 -0.43865 Alpha occ. eigenvalues -- -0.42438 -0.39586 -0.35331 -0.34320 -0.28380 Alpha occ. eigenvalues -- -0.26071 -0.10512 Alpha virt. eigenvalues -- 0.01047 0.07257 0.12808 0.13294 0.14298 Alpha virt. eigenvalues -- 0.15563 0.18126 0.19208 0.25526 0.28277 Alpha virt. eigenvalues -- 0.31318 0.32630 0.44037 0.47596 0.52733 Alpha virt. eigenvalues -- 0.52885 0.56061 0.57289 0.59485 0.60363 Alpha virt. eigenvalues -- 0.61434 0.62579 0.63272 0.65810 0.67127 Alpha virt. eigenvalues -- 0.70067 0.80421 0.82131 0.82475 0.83284 Alpha virt. eigenvalues -- 0.84344 0.84692 0.91748 0.92455 0.98420 Alpha virt. eigenvalues -- 0.99089 1.08357 1.11521 1.13754 1.16444 Alpha virt. eigenvalues -- 1.16457 1.26377 1.30329 1.37860 1.40239 Alpha virt. eigenvalues -- 1.41453 1.43011 1.45405 1.56754 1.71721 Alpha virt. eigenvalues -- 1.74539 1.77174 1.88348 1.90067 1.92802 Alpha virt. eigenvalues -- 1.96003 1.97798 1.98768 2.00084 2.04930 Alpha virt. eigenvalues -- 2.08714 2.12358 2.22129 2.31748 2.34597 Alpha virt. eigenvalues -- 2.35919 2.38625 2.39377 2.42128 2.43821 Alpha virt. eigenvalues -- 2.45230 2.46564 2.49200 2.50077 2.52018 Alpha virt. eigenvalues -- 2.58931 2.61068 2.62572 2.66458 2.76971 Alpha virt. eigenvalues -- 2.82247 2.82468 3.03868 3.04986 3.11841 Alpha virt. eigenvalues -- 3.24470 3.25500 3.28610 3.37139 3.48293 Alpha virt. eigenvalues -- 3.53196 3.92861 4.09657 4.17802 4.18254 Alpha virt. eigenvalues -- 4.35528 4.44994 4.77554 Beta occ. eigenvalues -- -14.35965 -10.20550 -10.20550 -10.17870 -10.17869 Beta occ. eigenvalues -- -10.15629 -0.93477 -0.77740 -0.74541 -0.62102 Beta occ. eigenvalues -- -0.60996 -0.54567 -0.47306 -0.45492 -0.43604 Beta occ. eigenvalues -- -0.42268 -0.37105 -0.34909 -0.34114 -0.25398 Beta occ. eigenvalues -- -0.24221 Beta virt. eigenvalues -- -0.01250 0.01804 0.07571 0.13038 0.14432 Beta virt. eigenvalues -- 0.15874 0.16227 0.18339 0.19602 0.26046 Beta virt. eigenvalues -- 0.28831 0.31533 0.32927 0.44192 0.48283 Beta virt. eigenvalues -- 0.53163 0.54192 0.56382 0.57899 0.60472 Beta virt. eigenvalues -- 0.60782 0.62763 0.63429 0.63903 0.66324 Beta virt. eigenvalues -- 0.67455 0.71566 0.82286 0.82349 0.82882 Beta virt. eigenvalues -- 0.83451 0.84412 0.85118 0.92151 0.92721 Beta virt. eigenvalues -- 0.99165 0.99273 1.08575 1.11984 1.14459 Beta virt. eigenvalues -- 1.16667 1.17027 1.27541 1.31110 1.38610 Beta virt. eigenvalues -- 1.41047 1.42872 1.43825 1.45669 1.57451 Beta virt. eigenvalues -- 1.72222 1.76215 1.77336 1.88759 1.90404 Beta virt. eigenvalues -- 1.93710 1.96506 1.98549 1.98802 2.00842 Beta virt. eigenvalues -- 2.06345 2.09685 2.12895 2.23844 2.32440 Beta virt. eigenvalues -- 2.35088 2.36002 2.38864 2.39625 2.42735 Beta virt. eigenvalues -- 2.44065 2.45817 2.46664 2.50073 2.50427 Beta virt. eigenvalues -- 2.53158 2.59185 2.61435 2.63580 2.67593 Beta virt. eigenvalues -- 2.77733 2.82715 2.82820 3.04210 3.05112 Beta virt. eigenvalues -- 3.12350 3.24514 3.25566 3.28868 3.37317 Beta virt. eigenvalues -- 3.48635 3.53272 3.93169 4.10449 4.18582 Beta virt. eigenvalues -- 4.18682 4.36713 4.45328 4.78157 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.838718 0.609324 -0.048951 -0.033431 -0.025855 0.376800 2 C 0.609324 4.765027 0.480530 -0.011910 -0.033431 -0.033175 3 C -0.048951 0.480530 4.976273 0.480525 -0.048950 0.003935 4 C -0.033431 -0.011910 0.480525 4.765030 0.609327 0.000491 5 C -0.025855 -0.033431 -0.048950 0.609327 4.838712 0.003422 6 H 0.376800 -0.033175 0.003935 0.000491 0.003422 0.613305 7 H -0.046472 0.373458 -0.037106 0.004915 0.000448 -0.005697 8 H 0.005402 -0.042299 0.372314 -0.042299 0.005402 -0.000165 9 H 0.000448 0.004915 -0.037106 0.373459 -0.046472 0.000015 10 H 0.003422 0.000491 0.003935 -0.033176 0.376800 -0.000213 11 N 0.275523 -0.020410 -0.030157 -0.020410 0.275524 -0.050108 12 H -0.034242 0.004229 0.000245 0.004230 -0.034242 -0.004802 7 8 9 10 11 12 1 C -0.046472 0.005402 0.000448 0.003422 0.275523 -0.034242 2 C 0.373458 -0.042299 0.004915 0.000491 -0.020410 0.004229 3 C -0.037106 0.372314 -0.037106 0.003935 -0.030157 0.000245 4 C 0.004915 -0.042299 0.373459 -0.033176 -0.020410 0.004230 5 C 0.000448 0.005402 -0.046472 0.376800 0.275524 -0.034242 6 H -0.005697 -0.000165 0.000015 -0.000213 -0.050108 -0.004802 7 H 0.631169 -0.006006 -0.000179 0.000015 0.004372 -0.000155 8 H -0.006006 0.642655 -0.006006 -0.000165 0.000096 0.000015 9 H -0.000179 -0.006006 0.631169 -0.005697 0.004372 -0.000155 10 H 0.000015 -0.000165 -0.005697 0.613306 -0.050108 -0.004802 11 N 0.004372 0.000096 0.004372 -0.050108 6.788234 0.355503 12 H -0.000155 0.000015 -0.000155 -0.004802 0.355503 0.457305 Mulliken atomic charges: 1 1 C 0.079314 2 C -0.096749 3 C -0.115487 4 C -0.096750 5 C 0.079315 6 H 0.096194 7 H 0.081236 8 H 0.071055 9 H 0.081237 10 H 0.096194 11 N -0.532432 12 H 0.256873 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.175507 2 C -0.015512 3 C -0.044432 4 C -0.015513 5 C 0.175509 11 N -0.275559 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.364917 0.036764 -0.026888 0.005314 0.016343 0.002713 2 C 0.036764 -0.132598 -0.045397 0.000310 0.005314 -0.000880 3 C -0.026888 -0.045397 0.667942 -0.045398 -0.026887 0.000098 4 C 0.005314 0.000310 -0.045398 -0.132593 0.036764 -0.000051 5 C 0.016343 0.005314 -0.026887 0.036764 0.364901 -0.000032 6 H 0.002713 -0.000880 0.000098 -0.000051 -0.000032 -0.017207 7 H -0.000928 0.001183 -0.000967 -0.000012 -0.000018 0.000225 8 H -0.000119 -0.000015 0.004538 -0.000015 -0.000119 0.000005 9 H -0.000018 -0.000012 -0.000967 0.001184 -0.000928 0.000000 10 H -0.000032 -0.000051 0.000098 -0.000880 0.002713 0.000009 11 N -0.109814 -0.005476 0.010402 -0.005476 -0.109811 -0.000151 12 H -0.002459 -0.000180 0.000022 -0.000180 -0.002458 0.000419 7 8 9 10 11 12 1 C -0.000928 -0.000119 -0.000018 -0.000032 -0.109814 -0.002459 2 C 0.001183 -0.000015 -0.000012 -0.000051 -0.005476 -0.000180 3 C -0.000967 0.004538 -0.000967 0.000098 0.010402 0.000022 4 C -0.000012 -0.000015 0.001184 -0.000880 -0.005476 -0.000180 5 C -0.000018 -0.000119 -0.000928 0.002713 -0.109811 -0.002458 6 H 0.000225 0.000005 0.000000 0.000009 -0.000151 0.000419 7 H 0.004435 0.000201 0.000002 0.000000 0.000094 0.000007 8 H 0.000201 -0.031525 0.000201 0.000005 -0.000025 0.000000 9 H 0.000002 0.000201 0.004434 0.000225 0.000094 0.000007 10 H 0.000000 0.000005 0.000225 -0.017207 -0.000151 0.000419 11 N 0.000094 -0.000025 0.000094 -0.000151 0.449970 -0.004266 12 H 0.000007 0.000000 0.000007 0.000419 -0.004266 0.005302 Mulliken atomic spin densities: 1 1 C 0.285794 2 C -0.141037 3 C 0.536598 4 C -0.141032 5 C 0.285782 6 H -0.014852 7 H 0.004222 8 H -0.026869 9 H 0.004222 10 H -0.014851 11 N 0.225390 12 H -0.003367 Sum of Mulliken atomic spin densities = 1.00000 Electronic spatial extent (au): = 461.3710 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.7535 Y= 0.0000 Z= 0.4509 Tot= 1.8106 Quadrupole moment (field-independent basis, Debye-Ang): XX= -29.0970 YY= -31.5648 ZZ= -39.1212 XY= 0.0000 XZ= -1.0633 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.1640 YY= 1.6962 ZZ= -5.8602 XY= 0.0000 XZ= -1.0633 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -15.1379 YYY= -0.0001 ZZZ= 0.2450 XYY= -2.2060 XXY= 0.0000 XXZ= 2.5814 XZZ= -2.1614 YZZ= 0.0000 YYZ= 0.1263 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -243.5114 YYYY= -269.9672 ZZZZ= -40.1482 XXXY= 0.0002 XXXZ= -5.9199 YYYX= 0.0001 YYYZ= 0.0000 ZZZX= -0.7264 ZZZY= 0.0000 XXYY= -86.7049 XXZZ= -59.4448 YYZZ= -61.5599 XXYZ= -0.0001 YYXZ= -0.0481 ZZXY= 0.0000 N-N= 2.135859698366D+02 E-N=-1.498915071975D+03 KE= 3.687703367521D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.02607 29.30716 10.45752 9.77582 2 C(13) -0.02528 -28.41599 -10.13953 -9.47855 3 C(13) 0.05777 64.94206 23.17294 21.66234 4 C(13) -0.02528 -28.41532 -10.13929 -9.47833 5 C(13) 0.02607 29.30569 10.45700 9.77533 6 H(1) -0.00490 -21.90490 -7.81621 -7.30669 7 H(1) 0.00126 5.63946 2.01230 1.88112 8 H(1) -0.00843 -37.66411 -13.43949 -12.56339 9 H(1) 0.00126 5.63917 2.01220 1.88103 10 H(1) -0.00490 -21.90407 -7.81592 -7.30641 11 N(14) 0.06291 20.32800 7.25353 6.78069 12 H(1) -0.00059 -2.64331 -0.94320 -0.88171 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.162315 -0.153797 0.316112 2 Atom 0.056017 0.043898 -0.099915 3 Atom -0.263700 -0.280564 0.544263 4 Atom 0.056015 0.043895 -0.099910 5 Atom -0.162308 -0.153791 0.316099 6 Atom -0.008575 0.011789 -0.003214 7 Atom 0.005238 0.001570 -0.006808 8 Atom 0.038475 -0.039222 0.000747 9 Atom 0.005238 0.001570 -0.006808 10 Atom -0.008574 0.011788 -0.003214 11 Atom -0.304701 -0.327936 0.632637 12 Atom 0.039465 -0.032267 -0.007198 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.000702 0.007557 -0.008275 2 Atom 0.008737 -0.003003 -0.003188 3 Atom 0.000000 0.001944 0.000001 4 Atom -0.008737 -0.003003 0.003188 5 Atom 0.000702 0.007558 0.008275 6 Atom 0.021492 -0.000549 -0.001364 7 Atom 0.000974 -0.000150 -0.000095 8 Atom 0.000001 0.000848 0.000000 9 Atom -0.000974 -0.000150 0.000095 10 Atom -0.021492 -0.000549 0.001364 11 Atom 0.000000 0.153025 0.000001 12 Atom 0.000001 -0.010445 0.000000 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.1625 -21.802 -7.780 -7.272 0.9977 0.0668 -0.0146 1 C(13) Bbb -0.1539 -20.653 -7.369 -6.889 -0.0665 0.9976 0.0186 Bcc 0.3164 42.455 15.149 14.161 0.0158 -0.0176 0.9997 Baa -0.1000 -13.424 -4.790 -4.478 0.0181 0.0210 0.9996 2 C(13) Bbb 0.0393 5.279 1.884 1.761 -0.4655 0.8850 -0.0102 Bcc 0.0607 8.145 2.906 2.717 0.8849 0.4651 -0.0258 Baa -0.2806 -37.649 -13.434 -12.558 0.0000 1.0000 0.0000 3 C(13) Bbb -0.2637 -35.387 -12.627 -11.804 1.0000 0.0000 -0.0024 Bcc 0.5443 73.036 26.061 24.362 0.0024 0.0000 1.0000 Baa -0.1000 -13.423 -4.790 -4.478 0.0181 -0.0210 0.9996 4 C(13) Bbb 0.0393 5.279 1.884 1.761 0.4655 0.8850 0.0102 Bcc 0.0607 8.145 2.906 2.717 0.8849 -0.4651 -0.0258 Baa -0.1625 -21.801 -7.779 -7.272 0.9977 -0.0668 -0.0146 5 C(13) Bbb -0.1539 -20.652 -7.369 -6.889 0.0665 0.9976 -0.0186 Bcc 0.3164 42.453 15.148 14.161 0.0158 0.0176 0.9997 Baa -0.0222 -11.834 -4.223 -3.947 0.8447 -0.5350 -0.0140 6 H(1) Bbb -0.0033 -1.752 -0.625 -0.584 0.0388 0.0351 0.9986 Bcc 0.0255 13.585 4.848 4.532 0.5338 0.8441 -0.0504 Baa -0.0068 -3.634 -1.297 -1.212 0.0116 0.0099 0.9999 7 H(1) Bbb 0.0013 0.708 0.253 0.236 -0.2420 0.9703 -0.0068 Bcc 0.0055 2.925 1.044 0.976 0.9702 0.2419 -0.0137 Baa -0.0392 -20.927 -7.467 -6.980 0.0000 1.0000 0.0000 8 H(1) Bbb 0.0007 0.389 0.139 0.130 -0.0225 0.0000 0.9997 Bcc 0.0385 20.538 7.329 6.851 0.9997 0.0000 0.0225 Baa -0.0068 -3.634 -1.297 -1.212 0.0116 -0.0099 0.9999 9 H(1) Bbb 0.0013 0.709 0.253 0.236 0.2420 0.9703 0.0068 Bcc 0.0055 2.925 1.044 0.976 0.9702 -0.2419 -0.0137 Baa -0.0222 -11.833 -4.222 -3.947 0.8447 0.5350 -0.0140 10 H(1) Bbb -0.0033 -1.752 -0.625 -0.584 0.0388 -0.0351 0.9986 Bcc 0.0255 13.585 4.847 4.531 -0.5338 0.8441 0.0504 Baa -0.3291 -12.691 -4.528 -4.233 0.9876 0.0001 -0.1571 11 N(14) Bbb -0.3279 -12.648 -4.513 -4.219 -0.0001 1.0000 0.0000 Bcc 0.6570 25.339 9.041 8.452 0.1571 0.0000 0.9876 Baa -0.0323 -17.216 -6.143 -5.743 0.0000 1.0000 0.0000 12 H(1) Bbb -0.0094 -5.031 -1.795 -1.678 0.2089 0.0000 0.9779 Bcc 0.0417 22.247 7.938 7.421 0.9779 0.0000 -0.2089 --------------------------------------------------------------------------------- 1\1\GINC-CX1-15-36-1\FOpt\UB3LYP\6-31G(d,p)\C5H6N1(2)\SCAN-USER-1\19-N ov-2012\0\\# opt b3lyp/6-31g(d,p) geom=connectivity\\Pyridinium Optimi sation ahl10 6-31G\\0,2\C,-0.1001123047,0.2934717263,0.1028861493\C,1. 2614741644,0.2906921549,0.0067534574\C,1.9971623271,1.5047051731,-0.05 91175552\C,1.2615909966,2.7188777548,0.0052051771\C,-0.0999930757,2.71 63524759,0.1013427983\H,-0.7024538856,-0.6048062484,0.1535247075\H,1.7 73700863,-0.6663695024,-0.0167034304\H,3.0774771114,1.5046121809,-0.12 76923461\H,1.77391509,3.6758563075,-0.0194740515\H,-0.702249939,3.6147 51077,0.1508385352\N,-0.8074609079,1.5049365233,0.0865713106\H,-1.7570 401395,1.5052011372,0.4267604179\\Version=EM64L-G09RevC.01\State=2-A\H F=-248.8479245\S2=0.771656\S2-1=0.\S2A=0.750303\RMSD=9.417e-09\RMSF=1. 102e-05\Dipole=-0.6757795,0.0001803,0.2252705\Quadrupole=2.9487885,1.2 610965,-4.2098851,-0.0009148,-1.3035069,-0.0034227\PG=C01 [X(C5H6N1)]\ \@ When cryptography is outlawed, bayl bhgynjf jvyy unir cevinpl. Job cpu time: 0 days 0 hours 9 minutes 39.7 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 19 11:52:22 2012.