Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/66082/Gau-32547.inp -scrdir=/home/scan-user-1/run/66082/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 32548. 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.2949830.cx1b/rwf ---------------------------------------------------------------------- # opt=tight freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultr afine ---------------------------------------------------------------------- 1/7=10,14=-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=-5,75=-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; 1/7=10,14=-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=-5,75=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/7=10,14=-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 opt+freq ------------------- Charge = 1 Multiplicity = 1 Symbolic Z-Matrix: C -0.35256 0. 0. C 1.0426 0. 0. C 1.74013 1.20775 0. C 1.04248 2.41626 -0.0012 C -1.04995 1.20798 -0.00068 H -0.90232 -0.95232 0.00045 H 1.5921 -0.95251 0.00132 H 2.83981 1.20783 0.00063 H 1.59268 3.3684 -0.00126 H -0.90247 3.36846 -0.00263 H -2.14955 1.20816 -0.00086 N -0.35235 2.41618 -0.00168 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(1,5) 1.3948 estimate D2E/DX2 ! ! R3 R(1,6) 1.0996 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(4,9) 1.0997 estimate D2E/DX2 ! ! R9 R(4,12) 1.3948 estimate D2E/DX2 ! ! R10 R(5,11) 1.0996 estimate D2E/DX2 ! ! R11 R(5,12) 1.3951 estimate D2E/DX2 ! ! R12 R(10,12) 1.0998 estimate D2E/DX2 ! ! A1 A(2,1,5) 119.9985 estimate D2E/DX2 ! ! A2 A(2,1,6) 119.9972 estimate D2E/DX2 ! ! A3 A(5,1,6) 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(3,4,9) 119.9811 estimate D2E/DX2 ! ! A11 A(3,4,12) 119.994 estimate D2E/DX2 ! ! A12 A(9,4,12) 120.0249 estimate D2E/DX2 ! ! A13 A(1,5,11) 120.008 estimate D2E/DX2 ! ! A14 A(1,5,12) 120.0 estimate D2E/DX2 ! ! A15 A(11,5,12) 119.992 estimate D2E/DX2 ! ! A16 A(4,12,5) 120.0047 estimate D2E/DX2 ! ! A17 A(4,12,10) 120.0113 estimate D2E/DX2 ! ! A18 A(5,12,10) 119.984 estimate D2E/DX2 ! ! D1 D(5,1,2,3) 0.0323 estimate D2E/DX2 ! ! D2 D(5,1,2,7) 179.9532 estimate D2E/DX2 ! ! D3 D(6,1,2,3) -179.9729 estimate D2E/DX2 ! ! D4 D(6,1,2,7) -0.052 estimate D2E/DX2 ! ! D5 D(2,1,5,11) 179.9892 estimate D2E/DX2 ! ! D6 D(2,1,5,12) 0.0149 estimate D2E/DX2 ! ! D7 D(6,1,5,11) -0.0056 estimate D2E/DX2 ! ! D8 D(6,1,5,12) -179.9798 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(2,3,4,9) -179.9964 estimate D2E/DX2 ! ! D14 D(2,3,4,12) 0.0341 estimate D2E/DX2 ! ! D15 D(8,3,4,9) -0.0151 estimate D2E/DX2 ! ! D16 D(8,3,4,12) -179.9846 estimate D2E/DX2 ! ! D17 D(3,4,12,5) 0.0131 estimate D2E/DX2 ! ! D18 D(3,4,12,10) -179.9995 estimate D2E/DX2 ! ! D19 D(9,4,12,5) -179.9563 estimate D2E/DX2 ! ! D20 D(9,4,12,10) 0.0311 estimate D2E/DX2 ! ! D21 D(1,5,12,4) -0.0376 estimate D2E/DX2 ! ! D22 D(1,5,12,10) 179.975 estimate D2E/DX2 ! ! D23 D(11,5,12,4) 179.9881 estimate D2E/DX2 ! ! D24 D(11,5,12,10) 0.0007 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 -0.352564 0.000000 0.000000 2 6 0 1.042596 0.000000 0.000000 3 6 0 1.740134 1.207751 0.000000 4 6 0 1.042480 2.416260 -0.001199 5 6 0 -1.049946 1.207976 -0.000682 6 1 0 -0.902323 -0.952317 0.000450 7 1 0 1.592104 -0.952513 0.001315 8 1 0 2.839814 1.207831 0.000634 9 1 0 1.592680 3.368403 -0.001258 10 1 0 -0.902467 3.368463 -0.002631 11 1 0 -2.149550 1.208159 -0.000862 12 7 0 -0.352345 2.416182 -0.001678 --------------------------------------------------------------------- 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 1.394829 2.416183 2.790080 2.416236 0.000000 6 H 1.099610 2.165553 3.412986 3.889675 2.165331 7 H 2.165414 1.099655 2.165330 3.413316 3.412938 8 H 3.413229 2.165375 1.099680 2.165806 3.889760 9 H 3.889745 3.413024 2.165678 1.099680 3.413344 10 H 3.413055 3.889707 3.413506 2.165528 2.165516 11 H 2.165365 3.413128 3.889684 3.412999 1.099604 12 N 2.416183 2.789946 2.416356 1.394825 1.395138 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 H 2.494641 4.320704 4.989364 4.320988 2.494420 12 N 3.413102 3.889601 3.413209 2.165606 1.099761 11 12 11 H 0.000000 12 N 2.165471 0.000000 Stoichiometry C5H6N(1+) 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 -0.729028 1.208645 0.000006 2 6 0 -1.427391 0.000854 -0.000367 3 6 0 -0.731001 -1.207559 0.000195 4 6 0 0.664426 -1.208532 -0.000068 5 6 0 0.665801 1.207703 0.000259 6 1 0 -1.278262 2.161265 0.000013 7 1 0 -2.527046 0.001935 0.000211 8 1 0 -1.281389 -2.159593 0.000535 9 1 0 1.213288 -2.161447 0.000316 10 1 0 2.462315 -0.001426 -0.000390 11 1 0 1.216378 2.159540 0.000374 12 7 0 1.362554 -0.000992 -0.000174 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6864696 5.4531729 2.7836893 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 21 alpha electrons 21 beta electrons nuclear repulsion energy 212.7650094204 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=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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: 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 1-A. 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 ints in memory in canonical form, NReq=27634389. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -248.657074109 A.U. after 13 cycles Convg = 0.8103D-08 -V/T = 2.0120 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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 1-A. Alpha occ. eigenvalues -- -14.64386 -10.46358 -10.46346 -10.41714 -10.40885 Alpha occ. eigenvalues -- -10.40882 -1.18603 -1.02069 -0.98085 -0.85706 Alpha occ. eigenvalues -- -0.84559 -0.77223 -0.70196 -0.69247 -0.66055 Alpha occ. eigenvalues -- -0.64267 -0.62501 -0.57141 -0.57043 -0.50638 Alpha occ. eigenvalues -- -0.47439 Alpha virt. eigenvalues -- -0.26302 -0.21944 -0.14692 -0.07579 -0.07434 Alpha virt. eigenvalues -- -0.05106 -0.04594 -0.01215 0.01196 0.04776 Alpha virt. eigenvalues -- 0.06936 0.09291 0.10272 0.23380 0.24953 Alpha virt. eigenvalues -- 0.30663 0.31420 0.33522 0.35296 0.38693 Alpha virt. eigenvalues -- 0.39405 0.39747 0.40153 0.41201 0.43885 Alpha virt. eigenvalues -- 0.45822 0.49215 0.56397 0.58601 0.60679 Alpha virt. eigenvalues -- 0.62069 0.63162 0.64226 0.70248 0.71110 Alpha virt. eigenvalues -- 0.76121 0.78555 0.86969 0.88954 0.94124 Alpha virt. eigenvalues -- 0.95908 1.02174 1.03516 1.06395 1.16718 Alpha virt. eigenvalues -- 1.17453 1.19811 1.20006 1.21926 1.26633 Alpha virt. eigenvalues -- 1.49416 1.51167 1.54312 1.65741 1.66675 Alpha virt. eigenvalues -- 1.70184 1.72647 1.75235 1.76092 1.76142 Alpha virt. eigenvalues -- 1.81171 1.84832 1.85663 2.05455 2.06662 Alpha virt. eigenvalues -- 2.09657 2.11041 2.13006 2.17423 2.18550 Alpha virt. eigenvalues -- 2.18918 2.22818 2.23504 2.24409 2.26368 Alpha virt. eigenvalues -- 2.26379 2.35335 2.36907 2.38616 2.42131 Alpha virt. eigenvalues -- 2.52874 2.57188 2.57294 2.76574 2.79884 Alpha virt. eigenvalues -- 2.85610 2.92757 3.00604 3.01076 3.10897 Alpha virt. eigenvalues -- 3.23412 3.26171 3.68940 3.86597 3.93856 Alpha virt. eigenvalues -- 3.95826 4.11436 4.20738 4.53097 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.782058 0.515779 -0.025527 -0.032359 0.543385 0.381093 2 C 0.515779 4.756168 0.516074 -0.034082 -0.034080 -0.027468 3 C -0.025527 0.516074 4.782298 0.542954 -0.032376 0.004074 4 C -0.032359 -0.034082 0.542954 4.726825 -0.051216 0.000192 5 C 0.543385 -0.034080 -0.032376 -0.051216 4.726772 -0.033126 6 H 0.381093 -0.027468 0.004074 0.000192 -0.033126 0.489733 7 H -0.033245 0.377366 -0.033243 0.004336 0.004338 -0.004622 8 H 0.004071 -0.027460 0.381078 -0.033114 0.000193 -0.000116 9 H 0.000182 0.003351 -0.026212 0.378324 0.002352 0.000007 10 H 0.002662 -0.000014 0.002662 -0.023494 -0.023492 -0.000074 11 H -0.026198 0.003353 0.000181 0.002355 0.378348 -0.003316 12 N -0.012861 -0.040556 -0.012862 0.341347 0.341134 0.003079 7 8 9 10 11 12 1 C -0.033245 0.004071 0.000182 0.002662 -0.026198 -0.012861 2 C 0.377366 -0.027460 0.003351 -0.000014 0.003353 -0.040556 3 C -0.033243 0.381078 -0.026212 0.002662 0.000181 -0.012862 4 C 0.004336 -0.033114 0.378324 -0.023494 0.002355 0.341347 5 C 0.004338 0.000193 0.002352 -0.023492 0.378348 0.341134 6 H -0.004622 -0.000116 0.000007 -0.000074 -0.003316 0.003079 7 H 0.498791 -0.004620 -0.000108 0.000009 -0.000108 -0.000020 8 H -0.004620 0.489721 -0.003311 -0.000074 0.000007 0.003075 9 H -0.000108 -0.003311 0.470107 -0.003008 -0.000087 -0.035933 10 H 0.000009 -0.000074 -0.003008 0.352685 -0.003009 0.332705 11 H -0.000108 0.000007 -0.000087 -0.003009 0.470174 -0.035965 12 N -0.000020 0.003075 -0.035933 0.332705 -0.035965 6.629244 Mulliken atomic charges: 1 1 C -0.099042 2 C -0.008432 3 C -0.099102 4 C 0.177932 5 C 0.177768 6 H 0.190544 7 H 0.191127 8 H 0.190549 9 H 0.214337 10 H 0.362440 11 H 0.214266 12 N -0.512386 Sum of Mulliken atomic charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.091502 2 C 0.182695 3 C 0.091447 4 C 0.392269 5 C 0.392034 12 N -0.149947 Sum of Mulliken charges with hydrogens summed into heavy atoms = 1.00000 Electronic spatial extent (au): = 443.7085 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.9014 Y= -0.0023 Z= 0.0005 Tot= 1.9014 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.9482 YY= -20.0930 ZZ= -35.7728 XY= -0.0037 XZ= -0.0017 YZ= -0.0008 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.9898 YY= 3.8450 ZZ= -11.8348 XY= -0.0037 XZ= -0.0017 YZ= -0.0008 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 15.6118 YYY= -0.0145 ZZZ= 0.0001 XYY= 2.7453 XXY= -0.0023 XXZ= -0.0009 XZZ= 1.4821 YZZ= -0.0013 YYZ= 0.0061 XYZ= 0.0017 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -169.6506 YYYY= -204.1049 ZZZZ= -34.5739 XXXY= -0.0204 XXXZ= -0.0191 YYYX= -0.0107 YYYZ= -0.0067 ZZZX= -0.0015 ZZZY= -0.0007 XXYY= -67.3040 XXZZ= -53.7677 YYZZ= -55.0840 XXYZ= -0.0024 YYXZ= 0.0006 ZZXY= -0.0033 N-N= 2.127650094204D+02 E-N=-9.918648921545D+02 KE= 2.457120997270D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.007307533 0.000206563 -0.000025546 2 6 0.004287159 -0.007879605 0.000135865 3 6 0.003464530 0.006936010 -0.000060877 4 6 -0.015896570 0.001232442 0.000034361 5 6 0.006752078 0.014772126 -0.000074702 6 1 0.002427327 0.010833899 0.000001842 7 1 -0.004734492 0.008249040 -0.000055687 8 1 -0.010641178 0.003311378 -0.000010022 9 1 -0.012908125 -0.005333335 -0.000022609 10 1 0.027880294 -0.048215174 0.000055597 11 1 0.011030637 0.008470151 0.000001715 12 7 -0.004354127 0.007416506 0.000020062 ------------------------------------------------------------------- Cartesian Forces: Max 0.048215174 RMS 0.011321650 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.055695748 RMS 0.011837102 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 --- 0.01758 0.01839 0.01937 0.01974 0.02073 Eigenvalues --- 0.02153 0.02155 0.02155 0.02156 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.22000 0.22000 0.22000 0.33709 0.33718 Eigenvalues --- 0.33718 0.33720 0.33725 0.33726 0.42106 Eigenvalues --- 0.42123 0.46412 0.46453 0.46466 0.46497 RFO step: Lambda=-2.02317796D-02 EMin= 1.75816254D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05322847 RMS(Int)= 0.00102906 Iteration 2 RMS(Cart)= 0.00120469 RMS(Int)= 0.00013333 Iteration 3 RMS(Cart)= 0.00000062 RMS(Int)= 0.00013333 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63647 0.00073 0.00000 0.00538 0.00517 2.64164 R2 2.63584 -0.01233 0.00000 -0.02541 -0.02541 2.61044 R3 2.07796 -0.01060 0.00000 -0.02964 -0.02964 2.04832 R4 2.63562 0.00097 0.00000 0.00584 0.00563 2.64126 R5 2.07805 -0.00951 0.00000 -0.02661 -0.02661 2.05144 R6 2.63697 -0.01267 0.00000 -0.02619 -0.02619 2.61078 R7 2.07809 -0.01064 0.00000 -0.02977 -0.02977 2.04832 R8 2.07809 -0.01108 0.00000 -0.03099 -0.03099 2.04710 R9 2.63584 -0.03716 0.00000 -0.08046 -0.08025 2.55559 R10 2.07795 -0.01103 0.00000 -0.03085 -0.03085 2.04710 R11 2.63643 -0.03720 0.00000 -0.08063 -0.08042 2.55601 R12 2.07825 -0.05570 0.00000 -0.15587 -0.15587 1.92238 A1 2.09437 -0.00457 0.00000 -0.01107 -0.01128 2.08309 A2 2.09435 0.00573 0.00000 0.02464 0.02475 2.11909 A3 2.09447 -0.00116 0.00000 -0.01357 -0.01347 2.08100 A4 2.09455 -0.00543 0.00000 -0.00681 -0.00723 2.08731 A5 2.09406 0.00274 0.00000 0.00353 0.00374 2.09780 A6 2.09458 0.00269 0.00000 0.00329 0.00350 2.09808 A7 2.09429 -0.00453 0.00000 -0.01101 -0.01122 2.08308 A8 2.09462 0.00571 0.00000 0.02460 0.02470 2.11932 A9 2.09427 -0.00117 0.00000 -0.01359 -0.01349 2.08079 A10 2.09407 0.00906 0.00000 0.05394 0.05384 2.14790 A11 2.09429 -0.00044 0.00000 -0.00979 -0.00957 2.08472 A12 2.09483 -0.00862 0.00000 -0.04416 -0.04426 2.05057 A13 2.09453 0.00905 0.00000 0.05380 0.05369 2.14823 A14 2.09440 -0.00050 0.00000 -0.00993 -0.00971 2.08468 A15 2.09426 -0.00855 0.00000 -0.04388 -0.04398 2.05027 A16 2.09448 0.01547 0.00000 0.04861 0.04902 2.14349 A17 2.09459 -0.00776 0.00000 -0.02444 -0.02464 2.06995 A18 2.09411 -0.00771 0.00000 -0.02417 -0.02437 2.06974 D1 0.00056 -0.00002 0.00000 -0.00039 -0.00039 0.00017 D2 3.14078 0.00002 0.00000 0.00057 0.00057 3.14135 D3 -3.14112 -0.00002 0.00000 -0.00038 -0.00037 -3.14149 D4 -0.00091 0.00002 0.00000 0.00058 0.00059 -0.00032 D5 3.14140 0.00000 0.00000 0.00013 0.00014 3.14154 D6 0.00026 -0.00001 0.00000 -0.00020 -0.00019 0.00007 D7 -0.00010 0.00000 0.00000 0.00011 0.00012 0.00002 D8 -3.14124 -0.00001 0.00000 -0.00021 -0.00021 -3.14145 D9 -0.00099 0.00003 0.00000 0.00070 0.00070 -0.00030 D10 3.14093 0.00002 0.00000 0.00049 0.00049 3.14142 D11 -3.14120 -0.00001 0.00000 -0.00027 -0.00026 -3.14147 D12 0.00072 -0.00002 0.00000 -0.00047 -0.00047 0.00024 D13 -3.14153 -0.00001 0.00000 -0.00009 -0.00009 3.14157 D14 0.00060 -0.00001 0.00000 -0.00041 -0.00042 0.00018 D15 -0.00026 0.00000 0.00000 0.00012 0.00012 -0.00014 D16 -3.14132 0.00000 0.00000 -0.00020 -0.00021 -3.14153 D17 0.00023 -0.00001 0.00000 -0.00016 -0.00016 0.00007 D18 -3.14158 0.00000 0.00000 0.00007 0.00007 -3.14151 D19 -3.14083 -0.00002 0.00000 -0.00051 -0.00050 -3.14133 D20 0.00054 -0.00001 0.00000 -0.00028 -0.00027 0.00027 D21 -0.00066 0.00001 0.00000 0.00046 0.00046 -0.00019 D22 3.14116 0.00001 0.00000 0.00023 0.00023 3.14139 D23 3.14138 0.00000 0.00000 0.00011 0.00013 3.14151 D24 0.00001 -0.00001 0.00000 -0.00012 -0.00011 -0.00009 Item Value Threshold Converged? Maximum Force 0.055696 0.000015 NO RMS Force 0.011837 0.000010 NO Maximum Displacement 0.227997 0.000060 NO RMS Displacement 0.053358 0.000040 NO Predicted change in Energy=-1.071484D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.355965 0.006006 0.000043 2 6 0 1.041920 0.000995 0.000349 3 6 0 1.736525 1.213870 -0.000039 4 6 0 1.028089 2.399976 -0.001077 5 6 0 -1.028768 1.212471 -0.000848 6 1 0 -0.924255 -0.917000 0.000421 7 1 0 1.584537 -0.939237 0.001279 8 1 0 2.820013 1.244678 0.000345 9 1 0 1.504417 3.372914 -0.001404 10 1 0 -0.832548 3.247812 -0.002322 11 1 0 -2.109489 1.286860 -0.001172 12 7 0 -0.323864 2.366851 -0.001487 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397894 0.000000 3 C 2.416083 1.397692 0.000000 4 C 2.765267 2.399021 1.381567 0.000000 5 C 1.381384 2.399046 2.765294 2.375043 0.000000 6 H 1.083925 2.169922 3.408865 3.848893 2.132034 7 H 2.158480 1.085574 2.158466 3.385259 3.385146 8 H 3.408980 2.169876 1.083925 2.132066 3.848916 9 H 3.846700 3.403490 2.171484 1.083281 3.329346 10 H 3.276652 3.749061 3.276746 2.044700 2.044779 11 H 2.171505 3.403649 3.846707 3.329178 1.083278 12 N 2.361064 2.731784 2.361053 1.352359 1.352584 6 7 8 9 10 6 H 0.000000 7 H 2.508891 0.000000 8 H 4.323470 2.509160 0.000000 9 H 4.929687 4.312896 2.502035 0.000000 10 H 4.165823 4.834635 4.165784 2.340312 0.000000 11 H 2.502355 4.312927 4.929682 4.172762 2.340067 12 N 3.338286 3.817358 3.338149 2.086810 1.017277 11 12 11 H 0.000000 12 N 2.086824 0.000000 Stoichiometry C5H6N(1+) 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 -0.715166 1.208091 0.000008 2 6 0 -1.418430 -0.000018 -0.000108 3 6 0 -0.715334 -1.207991 0.000058 4 6 0 0.666082 -1.187500 -0.000022 5 6 0 0.666065 1.187544 0.000077 6 1 0 -1.230382 2.161740 -0.000023 7 1 0 -2.504004 0.000161 0.000069 8 1 0 -1.230383 -2.161730 0.000137 9 1 0 1.270520 -2.086472 0.000120 10 1 0 2.330631 -0.000034 -0.000177 11 1 0 1.270835 2.086290 0.000123 12 7 0 1.313354 -0.000101 -0.000048 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8047416 5.6579391 2.8652002 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 21 alpha electrons 21 beta electrons nuclear repulsion energy 216.1024936350 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: 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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 ints in memory in canonical form, NReq=27634382. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -248.667979294 A.U. after 12 cycles Convg = 0.6261D-08 -V/T = 2.0100 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000330091 -0.003022821 -0.000007521 2 6 -0.000335063 0.000386163 0.000038374 3 6 0.002456236 -0.001620047 -0.000016420 4 6 0.000491569 0.001851599 0.000012299 5 6 -0.001837151 0.000706051 -0.000017780 6 1 0.000123820 0.000149164 0.000004332 7 1 -0.000148556 0.000279989 -0.000014500 8 1 -0.000190510 -0.000049615 0.000000690 9 1 -0.001481082 0.000721404 -0.000008897 10 1 0.000186466 -0.000305122 0.000005960 11 1 0.000115267 0.001617652 -0.000000630 12 7 0.000288913 -0.000714418 0.000004092 ------------------------------------------------------------------- Cartesian Forces: Max 0.003022821 RMS 0.000942137 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002278756 RMS 0.000767200 Search for a local minimum. Step number 2 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.09D-02 DEPred=-1.07D-02 R= 1.02D+00 SS= 1.41D+00 RLast= 2.42D-01 DXNew= 5.0454D-01 7.2475D-01 Trust test= 1.02D+00 RLast= 2.42D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01758 0.01832 0.01950 0.01987 0.02071 Eigenvalues --- 0.02153 0.02155 0.02155 0.02156 0.15724 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16042 Eigenvalues --- 0.21802 0.22000 0.22036 0.33712 0.33717 Eigenvalues --- 0.33718 0.33724 0.33725 0.34701 0.41848 Eigenvalues --- 0.42089 0.46304 0.46454 0.46467 0.48212 RFO step: Lambda=-1.22072579D-04 EMin= 1.75816234D-02 Quartic linear search produced a step of 0.02063. Iteration 1 RMS(Cart)= 0.00532388 RMS(Int)= 0.00003099 Iteration 2 RMS(Cart)= 0.00003225 RMS(Int)= 0.00000302 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000302 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64164 0.00099 0.00011 0.00220 0.00231 2.64394 R2 2.61044 0.00228 -0.00052 0.00549 0.00497 2.61541 R3 2.04832 -0.00019 -0.00061 0.00003 -0.00058 2.04774 R4 2.64126 0.00109 0.00012 0.00240 0.00251 2.64377 R5 2.05144 -0.00032 -0.00055 -0.00041 -0.00096 2.05048 R6 2.61078 0.00219 -0.00054 0.00531 0.00477 2.61556 R7 2.04832 -0.00019 -0.00061 0.00004 -0.00058 2.04774 R8 2.04710 0.00000 -0.00064 0.00063 -0.00001 2.04710 R9 2.55559 -0.00019 -0.00166 0.00101 -0.00064 2.55495 R10 2.04710 0.00000 -0.00064 0.00063 -0.00001 2.04709 R11 2.55601 -0.00030 -0.00166 0.00076 -0.00089 2.55512 R12 1.92238 -0.00036 -0.00322 0.00214 -0.00108 1.92130 A1 2.08309 -0.00086 -0.00023 -0.00343 -0.00367 2.07942 A2 2.11909 0.00040 0.00051 0.00104 0.00155 2.12064 A3 2.08100 0.00046 -0.00028 0.00239 0.00211 2.08312 A4 2.08731 0.00106 -0.00015 0.00566 0.00550 2.09282 A5 2.09780 -0.00052 0.00008 -0.00276 -0.00268 2.09512 A6 2.09808 -0.00054 0.00007 -0.00290 -0.00283 2.09525 A7 2.08308 -0.00086 -0.00023 -0.00345 -0.00368 2.07939 A8 2.11932 0.00038 0.00051 0.00094 0.00145 2.12077 A9 2.08079 0.00048 -0.00028 0.00251 0.00223 2.08302 A10 2.14790 0.00191 0.00111 0.01052 0.01163 2.15953 A11 2.08472 -0.00044 -0.00020 -0.00210 -0.00229 2.08242 A12 2.05057 -0.00147 -0.00091 -0.00842 -0.00934 2.04123 A13 2.14823 0.00188 0.00111 0.01036 0.01146 2.15969 A14 2.08468 -0.00044 -0.00020 -0.00210 -0.00230 2.08239 A15 2.05027 -0.00144 -0.00091 -0.00826 -0.00917 2.04111 A16 2.14349 0.00153 0.00101 0.00542 0.00644 2.14993 A17 2.06995 -0.00078 -0.00051 -0.00276 -0.00327 2.06668 A18 2.06974 -0.00076 -0.00050 -0.00266 -0.00316 2.06658 D1 0.00017 0.00000 -0.00001 -0.00019 -0.00020 -0.00003 D2 3.14135 0.00001 0.00001 0.00029 0.00030 -3.14153 D3 -3.14149 0.00000 -0.00001 -0.00014 -0.00015 3.14154 D4 -0.00032 0.00001 0.00001 0.00034 0.00036 0.00003 D5 3.14154 0.00000 0.00000 0.00007 0.00008 -3.14156 D6 0.00007 0.00000 0.00000 -0.00011 -0.00012 -0.00005 D7 0.00002 0.00000 0.00000 0.00003 0.00003 0.00005 D8 -3.14145 0.00000 0.00000 -0.00016 -0.00017 3.14157 D9 -0.00030 0.00001 0.00001 0.00036 0.00037 0.00007 D10 3.14142 0.00001 0.00001 0.00023 0.00024 -3.14153 D11 -3.14147 0.00000 -0.00001 -0.00013 -0.00014 3.14158 D12 0.00024 -0.00001 -0.00001 -0.00026 -0.00027 -0.00002 D13 3.14157 0.00000 0.00000 0.00001 0.00001 3.14157 D14 0.00018 -0.00001 -0.00001 -0.00021 -0.00022 -0.00004 D15 -0.00014 0.00000 0.00000 0.00013 0.00013 -0.00001 D16 -3.14153 0.00000 0.00000 -0.00009 -0.00009 3.14156 D17 0.00007 0.00000 0.00000 -0.00011 -0.00011 -0.00004 D18 -3.14151 0.00000 0.00000 -0.00004 -0.00004 -3.14155 D19 -3.14133 -0.00001 -0.00001 -0.00031 -0.00032 3.14153 D20 0.00027 -0.00001 -0.00001 -0.00025 -0.00025 0.00002 D21 -0.00019 0.00001 0.00001 0.00027 0.00028 0.00009 D22 3.14139 0.00000 0.00000 0.00020 0.00021 -3.14159 D23 3.14151 0.00000 0.00000 0.00009 0.00010 -3.14158 D24 -0.00009 0.00000 0.00000 0.00003 0.00002 -0.00007 Item Value Threshold Converged? Maximum Force 0.002279 0.000015 NO RMS Force 0.000767 0.000010 NO Maximum Displacement 0.023447 0.000060 NO RMS Displacement 0.005322 0.000040 NO Predicted change in Energy=-6.863879D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.357200 0.002114 0.000059 2 6 0 1.041914 0.000936 0.000531 3 6 0 1.740532 1.213041 -0.000059 4 6 0 1.029705 2.400660 -0.001018 5 6 0 -1.030166 1.211497 -0.000956 6 1 0 -0.924230 -0.921306 0.000448 7 1 0 1.584338 -0.938823 0.001273 8 1 0 2.823752 1.242419 0.000226 9 1 0 1.493782 3.379496 -0.001505 10 1 0 -0.830145 3.243696 -0.002150 11 1 0 -2.109876 1.299267 -0.001351 12 7 0 -0.321795 2.363198 -0.001409 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399115 0.000000 3 C 2.422153 1.399023 0.000000 4 C 2.770655 2.399756 1.384094 0.000000 5 C 1.384013 2.399786 2.770698 2.378482 0.000000 6 H 1.083618 2.171694 3.414146 3.854001 2.135433 7 H 2.157529 1.085068 2.157526 3.385229 3.385190 8 H 3.414207 2.171687 1.083619 2.135447 3.854042 9 H 3.851344 3.408644 2.180462 1.083276 3.327241 10 H 3.275902 3.744342 3.275964 2.041996 2.042019 11 H 2.180478 3.408732 3.851374 3.327166 1.083272 12 N 2.361350 2.727634 2.361368 1.352019 1.352111 6 7 8 9 10 6 H 0.000000 7 H 2.508629 0.000000 8 H 4.327710 2.508778 0.000000 9 H 4.933932 4.319269 2.517126 0.000000 10 H 4.166065 4.829410 4.166063 2.327892 0.000000 11 H 2.517282 4.319291 4.933957 4.160974 2.327770 12 N 3.339297 3.812702 3.339254 2.080669 1.016708 11 12 11 H 0.000000 12 N 2.080669 0.000000 Stoichiometry C5H6N(1+) 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 -0.716182 1.211384 0.000004 2 6 0 -1.417208 0.000564 0.000027 3 6 0 -0.717253 -1.210769 -0.000018 4 6 0 0.666678 -1.189497 0.000005 5 6 0 0.667650 1.188984 -0.000029 6 1 0 -1.232019 2.164348 -0.000011 7 1 0 -2.502276 0.001094 -0.000001 8 1 0 -1.233775 -2.163362 -0.000061 9 1 0 1.282005 -2.081047 -0.000010 10 1 0 2.327134 -0.000954 0.000003 11 1 0 1.283847 2.079927 -0.000022 12 7 0 1.310426 -0.000572 0.000023 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7885674 5.6587882 2.8614711 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 21 alpha electrons 21 beta electrons nuclear repulsion energy 215.9779687241 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: 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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 ints in memory in canonical form, NReq=27634382. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -248.668056184 A.U. after 10 cycles Convg = 0.3355D-08 -V/T = 2.0101 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000199247 -0.000084666 -0.000001034 2 6 -0.000488741 0.000759533 -0.000008515 3 6 -0.000030957 -0.000135217 0.000003449 4 6 0.000780294 -0.000011025 -0.000000755 5 6 -0.000368883 -0.000595606 0.000009198 6 1 0.000094539 -0.000002252 0.000000429 7 1 0.000047839 -0.000072813 0.000002569 8 1 -0.000045525 -0.000091595 0.000001037 9 1 -0.000290717 0.000116465 0.000000489 10 1 -0.000068336 0.000128708 0.000001082 11 1 0.000042208 0.000297563 -0.000001963 12 7 0.000129032 -0.000309096 -0.000005986 ------------------------------------------------------------------- Cartesian Forces: Max 0.000780294 RMS 0.000254445 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000497759 RMS 0.000170666 Search for a local minimum. Step number 3 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -7.69D-05 DEPred=-6.86D-05 R= 1.12D+00 SS= 1.41D+00 RLast= 2.57D-02 DXNew= 8.4853D-01 7.7133D-02 Trust test= 1.12D+00 RLast= 2.57D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.01758 0.01831 0.01953 0.01990 0.02070 Eigenvalues --- 0.02153 0.02155 0.02155 0.02157 0.13136 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16166 Eigenvalues --- 0.20279 0.22000 0.22038 0.33702 0.33718 Eigenvalues --- 0.33722 0.33725 0.33758 0.35059 0.42115 Eigenvalues --- 0.43691 0.46447 0.46467 0.46874 0.50618 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-3.67895169D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.17649 -0.17649 Iteration 1 RMS(Cart)= 0.00141818 RMS(Int)= 0.00000211 Iteration 2 RMS(Cart)= 0.00000237 RMS(Int)= 0.00000007 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.64394 -0.00026 0.00041 -0.00103 -0.00062 2.64332 R2 2.61541 -0.00020 0.00088 -0.00118 -0.00030 2.61510 R3 2.04774 -0.00005 -0.00010 -0.00010 -0.00020 2.04754 R4 2.64377 -0.00022 0.00044 -0.00094 -0.00050 2.64327 R5 2.05048 0.00009 -0.00017 0.00042 0.00025 2.05073 R6 2.61556 -0.00024 0.00084 -0.00126 -0.00042 2.61514 R7 2.04774 -0.00005 -0.00010 -0.00010 -0.00020 2.04754 R8 2.04710 -0.00002 0.00000 -0.00008 -0.00008 2.04702 R9 2.55495 0.00024 -0.00011 0.00071 0.00060 2.55555 R10 2.04709 -0.00002 0.00000 -0.00007 -0.00007 2.04702 R11 2.55512 0.00020 -0.00016 0.00064 0.00048 2.55560 R12 1.92130 0.00015 -0.00019 0.00060 0.00041 1.92171 A1 2.07942 -0.00015 -0.00065 -0.00044 -0.00109 2.07833 A2 2.12064 -0.00001 0.00027 -0.00036 -0.00009 2.12055 A3 2.08312 0.00016 0.00037 0.00081 0.00118 2.08430 A4 2.09282 0.00050 0.00097 0.00165 0.00262 2.09544 A5 2.09512 -0.00024 -0.00047 -0.00080 -0.00127 2.09385 A6 2.09525 -0.00025 -0.00050 -0.00085 -0.00135 2.09390 A7 2.07939 -0.00015 -0.00065 -0.00042 -0.00107 2.07832 A8 2.12077 -0.00002 0.00026 -0.00043 -0.00017 2.12060 A9 2.08302 0.00017 0.00039 0.00085 0.00124 2.08426 A10 2.15953 0.00045 0.00205 0.00141 0.00346 2.16299 A11 2.08242 -0.00027 -0.00040 -0.00098 -0.00138 2.08104 A12 2.04123 -0.00019 -0.00165 -0.00043 -0.00208 2.03915 A13 2.15969 0.00044 0.00202 0.00132 0.00335 2.16304 A14 2.08239 -0.00026 -0.00041 -0.00095 -0.00136 2.08103 A15 2.04111 -0.00018 -0.00162 -0.00037 -0.00199 2.03912 A16 2.14993 0.00033 0.00114 0.00114 0.00228 2.15221 A17 2.06668 -0.00017 -0.00058 -0.00060 -0.00118 2.06550 A18 2.06658 -0.00016 -0.00056 -0.00054 -0.00110 2.06548 D1 -0.00003 0.00000 -0.00004 0.00007 0.00004 0.00001 D2 -3.14153 0.00000 0.00005 -0.00015 -0.00010 3.14155 D3 3.14154 0.00000 -0.00003 0.00011 0.00008 -3.14157 D4 0.00003 0.00000 0.00006 -0.00012 -0.00006 -0.00002 D5 -3.14156 0.00000 0.00001 -0.00005 -0.00004 3.14158 D6 -0.00005 0.00000 -0.00002 0.00011 0.00009 0.00004 D7 0.00005 0.00000 0.00001 -0.00008 -0.00008 -0.00002 D8 3.14157 0.00000 -0.00003 0.00008 0.00005 -3.14157 D9 0.00007 0.00000 0.00007 -0.00018 -0.00012 -0.00004 D10 -3.14153 0.00000 0.00004 -0.00014 -0.00009 3.14156 D11 3.14158 0.00000 -0.00002 0.00005 0.00002 -3.14158 D12 -0.00002 0.00000 -0.00005 0.00009 0.00004 0.00002 D13 3.14157 0.00000 0.00000 0.00002 0.00002 -3.14159 D14 -0.00004 0.00000 -0.00004 0.00010 0.00007 0.00003 D15 -0.00001 0.00000 0.00002 -0.00002 0.00000 -0.00001 D16 3.14156 0.00000 -0.00002 0.00006 0.00005 -3.14158 D17 -0.00004 0.00000 -0.00002 0.00008 0.00007 0.00002 D18 -3.14155 0.00000 -0.00001 -0.00005 -0.00006 3.14158 D19 3.14153 0.00000 -0.00006 0.00016 0.00011 -3.14155 D20 0.00002 0.00000 -0.00004 0.00003 -0.00002 0.00000 D21 0.00009 0.00000 0.00005 -0.00019 -0.00014 -0.00005 D22 -3.14159 0.00000 0.00004 -0.00006 -0.00002 3.14158 D23 -3.14158 0.00000 0.00002 -0.00004 -0.00003 3.14158 D24 -0.00007 0.00000 0.00000 0.00009 0.00010 0.00003 Item Value Threshold Converged? Maximum Force 0.000498 0.000015 NO RMS Force 0.000171 0.000010 NO Maximum Displacement 0.004768 0.000060 NO RMS Displacement 0.001418 0.000040 NO Predicted change in Energy=-4.531220D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.357636 0.001556 0.000043 2 6 0 1.041149 0.002214 0.000473 3 6 0 1.741223 1.213174 -0.000050 4 6 0 1.030795 2.400776 -0.001042 5 6 0 -1.030792 1.210649 -0.000913 6 1 0 -0.923315 -0.922568 0.000456 7 1 0 1.583679 -0.937639 0.001259 8 1 0 2.824379 1.240945 0.000294 9 1 0 1.491700 3.381064 -0.001505 10 1 0 -0.829406 3.242469 -0.002165 11 1 0 -2.110185 1.301791 -0.001310 12 7 0 -0.320980 2.361764 -0.001451 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398785 0.000000 3 C 2.423474 1.398759 0.000000 4 C 2.772002 2.398585 1.383874 0.000000 5 C 1.383852 2.398594 2.772016 2.380449 0.000000 6 H 1.083513 2.171253 3.414844 3.855277 2.135924 7 H 2.156570 1.085202 2.156576 3.383888 3.383874 8 H 3.414865 2.171259 1.083512 2.135920 3.855290 9 H 3.852417 3.408757 2.182203 1.083235 3.327712 10 H 3.275070 3.741422 3.275084 2.041763 2.041776 11 H 2.182209 3.408783 3.852427 3.327690 1.083234 12 N 2.360492 2.724495 2.360495 1.352337 1.352368 6 7 8 9 10 6 H 0.000000 7 H 2.507039 0.000000 8 H 4.327355 2.507103 0.000000 9 H 4.934932 4.319683 2.521139 0.000000 10 H 4.166097 4.826623 4.166083 2.325241 0.000000 11 H 2.521197 4.319685 4.934939 4.158960 2.325215 12 N 3.339109 3.809697 3.339089 2.079611 1.016927 11 12 11 H 0.000000 12 N 2.079615 0.000000 Stoichiometry C5H6N(1+) 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 -0.716653 1.211791 -0.000005 2 6 0 -1.415504 0.000095 -0.000015 3 6 0 -0.716846 -1.211682 0.000011 4 6 0 0.666862 -1.190266 -0.000004 5 6 0 0.667030 1.190183 0.000018 6 1 0 -1.234108 2.163758 0.000000 7 1 0 -2.500706 0.000202 0.000005 8 1 0 -1.234395 -2.163597 0.000032 9 1 0 1.285344 -2.079580 0.000010 10 1 0 2.325918 -0.000169 -0.000008 11 1 0 1.285677 2.079380 0.000020 12 7 0 1.308991 -0.000104 -0.000013 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7829636 5.6657629 2.8618817 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 21 alpha electrons 21 beta electrons nuclear repulsion energy 215.9891437482 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: 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) 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 ints in memory in canonical form, NReq=27634382. SCF Done: E(RB3LYP) = -248.668060841 A.U. after 7 cycles Convg = 0.9773D-08 -V/T = 2.0101 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002146 0.000053863 0.000001071 2 6 -0.000024802 0.000019565 0.000004275 3 6 -0.000049047 0.000047202 -0.000002251 4 6 0.000066002 -0.000060316 0.000001121 5 6 0.000024447 -0.000061190 -0.000005403 6 1 0.000038334 -0.000039980 0.000000019 7 1 0.000015880 -0.000023420 -0.000001611 8 1 0.000015745 -0.000057042 -0.000000225 9 1 -0.000019587 0.000010374 -0.000000807 10 1 0.000021268 -0.000034819 -0.000000252 11 1 -0.000000054 0.000018679 0.000000734 12 7 -0.000090331 0.000127084 0.000003329 ------------------------------------------------------------------- Cartesian Forces: Max 0.000127084 RMS 0.000039132 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000065049 RMS 0.000023414 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 Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -4.66D-06 DEPred=-4.53D-06 R= 1.03D+00 SS= 1.41D+00 RLast= 7.78D-03 DXNew= 8.4853D-01 2.3346D-02 Trust test= 1.03D+00 RLast= 7.78D-03 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.01758 0.01831 0.01954 0.01991 0.02070 Eigenvalues --- 0.02153 0.02155 0.02155 0.02157 0.12030 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16446 Eigenvalues --- 0.21242 0.22000 0.22143 0.33714 0.33721 Eigenvalues --- 0.33723 0.33749 0.33792 0.34754 0.42125 Eigenvalues --- 0.42477 0.46439 0.46467 0.46597 0.51729 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-6.29213468D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.03416 -0.03652 0.00236 Iteration 1 RMS(Cart)= 0.00017774 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.64332 -0.00005 -0.00003 -0.00010 -0.00012 2.64320 R2 2.61510 0.00000 -0.00002 0.00004 0.00002 2.61512 R3 2.04754 0.00001 -0.00001 0.00004 0.00004 2.04758 R4 2.64327 -0.00004 -0.00002 -0.00007 -0.00009 2.64318 R5 2.05073 0.00003 0.00001 0.00008 0.00009 2.05082 R6 2.61514 -0.00001 -0.00003 0.00002 -0.00001 2.61514 R7 2.04754 0.00001 -0.00001 0.00004 0.00004 2.04758 R8 2.04702 0.00000 0.00000 0.00000 0.00000 2.04702 R9 2.55555 0.00005 0.00002 0.00011 0.00013 2.55568 R10 2.04702 0.00000 0.00000 0.00001 0.00000 2.04702 R11 2.55560 0.00004 0.00002 0.00007 0.00009 2.55570 R12 1.92171 -0.00004 0.00002 -0.00014 -0.00013 1.92159 A1 2.07833 0.00001 -0.00003 0.00004 0.00001 2.07834 A2 2.12055 -0.00006 -0.00001 -0.00036 -0.00037 2.12019 A3 2.08430 0.00005 0.00004 0.00032 0.00036 2.08466 A4 2.09544 0.00001 0.00008 -0.00004 0.00004 2.09548 A5 2.09385 0.00000 -0.00004 0.00003 -0.00001 2.09384 A6 2.09390 -0.00001 -0.00004 0.00001 -0.00003 2.09386 A7 2.07832 0.00001 -0.00003 0.00004 0.00001 2.07834 A8 2.12060 -0.00007 -0.00001 -0.00039 -0.00040 2.12021 A9 2.08426 0.00005 0.00004 0.00034 0.00038 2.08464 A10 2.16299 0.00002 0.00009 0.00010 0.00020 2.16319 A11 2.08104 0.00001 -0.00004 0.00007 0.00003 2.08107 A12 2.03915 -0.00003 -0.00005 -0.00018 -0.00023 2.03892 A13 2.16304 0.00001 0.00009 0.00008 0.00017 2.16321 A14 2.08103 0.00001 -0.00004 0.00008 0.00004 2.08107 A15 2.03912 -0.00002 -0.00005 -0.00016 -0.00021 2.03891 A16 2.15221 -0.00005 0.00006 -0.00020 -0.00014 2.15207 A17 2.06550 0.00002 -0.00003 0.00009 0.00006 2.06556 A18 2.06548 0.00003 -0.00003 0.00010 0.00007 2.06555 D1 0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00000 D2 3.14155 0.00000 0.00000 0.00006 0.00006 -3.14157 D3 -3.14157 0.00000 0.00000 -0.00004 -0.00004 3.14158 D4 -0.00002 0.00000 0.00000 0.00004 0.00004 0.00001 D5 3.14158 0.00000 0.00000 0.00001 0.00001 -3.14159 D6 0.00004 0.00000 0.00000 -0.00006 -0.00006 -0.00002 D7 -0.00002 0.00000 0.00000 0.00004 0.00003 0.00001 D8 -3.14157 0.00000 0.00000 -0.00004 -0.00003 3.14158 D9 -0.00004 0.00000 0.00000 0.00007 0.00006 0.00002 D10 3.14156 0.00000 0.00000 0.00005 0.00004 -3.14158 D11 -3.14158 0.00000 0.00000 -0.00001 -0.00001 3.14159 D12 0.00002 0.00000 0.00000 -0.00003 -0.00003 -0.00001 D13 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 0.00003 0.00000 0.00000 -0.00004 -0.00004 -0.00001 D15 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 D16 -3.14158 0.00000 0.00000 -0.00002 -0.00002 3.14159 D17 0.00002 0.00000 0.00000 -0.00004 -0.00003 -0.00001 D18 3.14158 0.00000 0.00000 0.00002 0.00002 -3.14159 D19 -3.14155 0.00000 0.00000 -0.00007 -0.00007 3.14157 D20 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D21 -0.00005 0.00000 -0.00001 0.00009 0.00008 0.00003 D22 3.14158 0.00000 0.00000 0.00003 0.00003 -3.14158 D23 3.14158 0.00000 0.00000 0.00002 0.00002 -3.14159 D24 0.00003 0.00000 0.00000 -0.00004 -0.00004 -0.00001 Item Value Threshold Converged? Maximum Force 0.000065 0.000015 NO RMS Force 0.000023 0.000010 NO Maximum Displacement 0.000837 0.000060 NO RMS Displacement 0.000178 0.000040 NO Predicted change in Energy=-7.098718D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.357614 0.001593 0.000054 2 6 0 1.041106 0.002279 0.000502 3 6 0 1.741180 1.213181 -0.000056 4 6 0 1.030794 2.400804 -0.001028 5 6 0 -1.030810 1.210674 -0.000939 6 1 0 -0.922946 -0.922768 0.000460 7 1 0 1.583673 -0.937606 0.001262 8 1 0 2.824368 1.240502 0.000262 9 1 0 1.491542 3.381166 -0.001511 10 1 0 -0.829439 3.242529 -0.002147 11 1 0 -2.110192 1.301963 -0.001341 12 7 0 -0.321051 2.361879 -0.001429 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398720 0.000000 3 C 2.423403 1.398710 0.000000 4 C 2.771983 2.398548 1.383870 0.000000 5 C 1.383861 2.398553 2.771991 2.380466 0.000000 6 H 1.083533 2.170993 3.414651 3.855286 2.136167 7 H 2.156546 1.085248 2.156548 3.383883 3.383878 8 H 3.414660 2.170995 1.083533 2.136167 3.855293 9 H 3.852389 3.408780 2.182311 1.083236 3.327657 10 H 3.275101 3.741413 3.275109 2.041806 2.041810 11 H 2.182314 3.408792 3.852395 3.327648 1.083235 12 N 2.360570 2.724553 2.360573 1.352406 1.352417 6 7 8 9 10 6 H 0.000000 7 H 2.506663 0.000000 8 H 4.326904 2.506688 0.000000 9 H 4.934937 4.319756 2.521680 0.000000 10 H 4.166347 4.826661 4.166344 2.325119 0.000000 11 H 2.521702 4.319758 4.934942 4.158795 2.325107 12 N 3.339339 3.809801 3.339333 2.079529 1.016860 11 12 11 H 0.000000 12 N 2.079530 0.000000 Stoichiometry C5H6N(1+) 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 -0.716680 1.211750 0.000003 2 6 0 -1.415467 0.000092 0.000007 3 6 0 -0.716851 -1.211652 -0.000005 4 6 0 0.666854 -1.190275 0.000002 5 6 0 0.667013 1.190191 -0.000009 6 1 0 -1.234518 2.163531 0.000002 7 1 0 -2.500714 0.000177 -0.000002 8 1 0 -1.234801 -2.163373 -0.000014 9 1 0 1.285484 -2.079487 -0.000006 10 1 0 2.325946 -0.000156 0.000007 11 1 0 1.285778 2.079308 -0.000011 12 7 0 1.309087 -0.000091 0.000006 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7832441 5.6654321 2.8618659 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 21 alpha electrons 21 beta electrons nuclear repulsion energy 215.9884546702 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: 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) 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 ints in memory in canonical form, NReq=27634382. SCF Done: E(RB3LYP) = -248.668060914 A.U. after 6 cycles Convg = 0.3200D-08 -V/T = 2.0101 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000030365 0.000024234 -0.000000651 2 6 0.000006734 -0.000021913 -0.000001873 3 6 -0.000006699 0.000047791 0.000001052 4 6 0.000015382 -0.000020646 -0.000000642 5 6 0.000012163 -0.000013620 0.000002751 6 1 0.000005379 -0.000003282 -0.000000086 7 1 -0.000001144 0.000003538 0.000000770 8 1 0.000000261 -0.000007742 0.000000049 9 1 0.000003817 0.000000307 0.000000509 10 1 -0.000005876 0.000011246 -0.000000060 11 1 -0.000002376 -0.000004618 -0.000000299 12 7 0.000002723 -0.000015296 -0.000001520 ------------------------------------------------------------------- Cartesian Forces: Max 0.000047791 RMS 0.000012839 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000027057 RMS 0.000006316 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 1 2 3 4 5 DE= -7.29D-08 DEPred=-7.10D-08 R= 1.03D+00 Trust test= 1.03D+00 RLast= 9.32D-04 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 0 Eigenvalues --- 0.01758 0.01834 0.01955 0.01991 0.02072 Eigenvalues --- 0.02153 0.02155 0.02156 0.02158 0.11646 Eigenvalues --- 0.15050 0.16000 0.16000 0.16000 0.16007 Eigenvalues --- 0.21198 0.21998 0.22268 0.33715 0.33721 Eigenvalues --- 0.33724 0.33750 0.33875 0.35732 0.42124 Eigenvalues --- 0.43220 0.46403 0.46467 0.48465 0.52305 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.01405 -0.00187 -0.01710 0.00492 Iteration 1 RMS(Cart)= 0.00002198 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.64320 0.00001 -0.00002 0.00004 0.00002 2.64322 R2 2.61512 -0.00002 -0.00003 -0.00002 -0.00005 2.61507 R3 2.04758 0.00000 0.00000 0.00000 0.00000 2.04758 R4 2.64318 0.00002 -0.00002 0.00005 0.00003 2.64321 R5 2.05082 0.00000 0.00001 -0.00002 -0.00001 2.05081 R6 2.61514 -0.00003 -0.00003 -0.00003 -0.00006 2.61508 R7 2.04758 0.00000 0.00000 0.00000 0.00000 2.04758 R8 2.04702 0.00000 0.00000 0.00001 0.00001 2.04702 R9 2.55568 0.00001 0.00001 0.00001 0.00002 2.55570 R10 2.04702 0.00000 0.00000 0.00001 0.00001 2.04702 R11 2.55570 0.00000 0.00001 0.00000 0.00001 2.55571 R12 1.92159 0.00001 0.00001 0.00002 0.00003 1.92162 A1 2.07834 0.00000 0.00000 -0.00001 0.00000 2.07834 A2 2.12019 -0.00001 -0.00001 -0.00004 -0.00005 2.12013 A3 2.08466 0.00001 0.00001 0.00005 0.00005 2.08471 A4 2.09548 0.00000 0.00001 -0.00001 -0.00001 2.09547 A5 2.09384 0.00000 0.00000 0.00001 0.00001 2.09385 A6 2.09386 0.00000 0.00000 0.00000 0.00000 2.09386 A7 2.07834 0.00000 0.00001 0.00000 0.00000 2.07834 A8 2.12021 -0.00001 -0.00001 -0.00005 -0.00007 2.12014 A9 2.08464 0.00001 0.00001 0.00005 0.00006 2.08471 A10 2.16319 0.00000 -0.00001 0.00000 -0.00001 2.16318 A11 2.08107 0.00000 -0.00001 0.00000 0.00000 2.08107 A12 2.03892 0.00000 0.00002 0.00000 0.00001 2.03894 A13 2.16321 0.00000 -0.00001 -0.00001 -0.00002 2.16318 A14 2.08107 0.00000 0.00000 0.00000 0.00000 2.08107 A15 2.03891 0.00001 0.00002 0.00000 0.00002 2.03893 A16 2.15207 0.00000 -0.00001 0.00001 0.00001 2.15208 A17 2.06556 0.00000 0.00000 -0.00001 -0.00001 2.06556 A18 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.14157 0.00000 0.00000 -0.00002 -0.00003 3.14159 D3 3.14158 0.00000 0.00000 0.00001 0.00001 -3.14159 D4 0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00000 D5 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 -0.00002 0.00000 0.00000 0.00003 0.00003 0.00001 D7 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D8 3.14158 0.00000 0.00000 0.00002 0.00002 -3.14159 D9 0.00002 0.00000 0.00000 -0.00002 -0.00002 -0.00001 D10 -3.14158 0.00000 0.00000 -0.00001 -0.00002 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D12 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D13 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D14 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00000 D15 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D16 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14159 D17 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D18 -3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14159 D19 3.14157 0.00000 0.00000 0.00003 0.00003 -3.14159 D20 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D21 0.00003 0.00000 0.00000 -0.00004 -0.00004 -0.00001 D22 -3.14158 0.00000 0.00000 -0.00002 -0.00002 3.14159 D23 -3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14159 D24 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 Item Value Threshold Converged? Maximum Force 0.000027 0.000015 NO RMS Force 0.000006 0.000010 YES Maximum Displacement 0.000076 0.000060 NO RMS Displacement 0.000022 0.000040 YES Predicted change in Energy=-3.099899D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.357634 0.001608 0.000049 2 6 0 1.041097 0.002290 0.000491 3 6 0 1.741175 1.213210 -0.000053 4 6 0 1.030806 2.400807 -0.001034 5 6 0 -1.030815 1.210669 -0.000926 6 1 0 -0.922918 -0.922783 0.000456 7 1 0 1.583667 -0.937588 0.001261 8 1 0 2.824366 1.240462 0.000275 9 1 0 1.491565 3.381167 -0.001508 10 1 0 -0.829444 3.242541 -0.002158 11 1 0 -2.110202 1.301937 -0.001326 12 7 0 -0.321051 2.361876 -0.001438 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398731 0.000000 3 C 2.423423 1.398727 0.000000 4 C 2.771989 2.398539 1.383840 0.000000 5 C 1.383836 2.398541 2.771992 2.380485 0.000000 6 H 1.083533 2.170971 3.414654 3.855294 2.136179 7 H 2.156557 1.085243 2.156558 3.383865 3.383862 8 H 3.414657 2.170972 1.083533 2.136179 3.855296 9 H 3.852397 3.408774 2.182281 1.083239 3.327682 10 H 3.275097 3.741411 3.275099 2.041825 2.041826 11 H 2.182281 3.408778 3.852399 3.327678 1.083239 12 N 2.360552 2.724536 2.360553 1.352417 1.352421 6 7 8 9 10 6 H 0.000000 7 H 2.506629 0.000000 8 H 4.326866 2.506639 0.000000 9 H 4.934949 4.319738 2.521702 0.000000 10 H 4.166373 4.826654 4.166372 2.325146 0.000000 11 H 2.521711 4.319738 4.934951 4.158837 2.325141 12 N 3.339346 3.809779 3.339344 2.079551 1.016875 11 12 11 H 0.000000 12 N 2.079551 0.000000 Stoichiometry C5H6N(1+) 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 -0.716722 1.211726 -0.000001 2 6 0 -1.415458 0.000026 -0.000002 3 6 0 -0.716772 -1.211697 0.000002 4 6 0 0.666902 -1.190254 -0.000001 5 6 0 0.666947 1.190231 0.000004 6 1 0 -1.234656 2.163456 -0.000002 7 1 0 -2.500702 0.000052 0.000000 8 1 0 -1.234736 -2.163411 0.000004 9 1 0 1.285567 -2.079444 0.000001 10 1 0 2.325953 -0.000045 -0.000003 11 1 0 1.285653 2.079392 0.000003 12 7 0 1.309077 -0.000027 -0.000002 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7831695 5.6655270 2.8618719 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 21 alpha electrons 21 beta electrons nuclear repulsion energy 215.9885689877 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: 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) 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 ints in memory in canonical form, NReq=27634382. SCF Done: E(RB3LYP) = -248.668060917 A.U. after 5 cycles Convg = 0.8216D-08 -V/T = 2.0101 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004324 0.000000910 0.000000334 2 6 0.000001012 -0.000005814 0.000000452 3 6 0.000001136 0.000007933 -0.000000313 4 6 -0.000000562 -0.000001889 0.000000182 5 6 0.000002613 0.000003556 -0.000001080 6 1 0.000000860 0.000000053 0.000000046 7 1 -0.000000193 0.000000978 -0.000000207 8 1 -0.000000440 -0.000001298 -0.000000003 9 1 0.000000330 -0.000000265 -0.000000164 10 1 0.000000774 -0.000000983 0.000000024 11 1 -0.000000045 -0.000000964 0.000000132 12 7 -0.000001161 -0.000002217 0.000000597 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007933 RMS 0.000002085 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000003964 RMS 0.000000968 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 1 2 3 4 5 6 DE= -3.35D-09 DEPred=-3.10D-09 R= 1.08D+00 Trust test= 1.08D+00 RLast= 1.76D-04 DXMaxT set to 5.05D-01 ITU= 0 0 1 1 1 0 Eigenvalues --- 0.01758 0.01844 0.01961 0.01991 0.02084 Eigenvalues --- 0.02154 0.02155 0.02156 0.02166 0.11522 Eigenvalues --- 0.13856 0.16000 0.16000 0.16000 0.16026 Eigenvalues --- 0.21190 0.21994 0.22305 0.33717 0.33721 Eigenvalues --- 0.33724 0.33740 0.33922 0.36078 0.42122 Eigenvalues --- 0.43659 0.45531 0.46467 0.48277 0.52413 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.14333 -0.14180 -0.00469 0.00386 -0.00069 Iteration 1 RMS(Cart)= 0.00000432 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.64322 0.00000 0.00001 0.00000 0.00001 2.64322 R2 2.61507 0.00000 0.00000 0.00000 0.00000 2.61507 R3 2.04758 0.00000 0.00000 0.00000 0.00000 2.04758 R4 2.64321 0.00000 0.00001 0.00000 0.00001 2.64322 R5 2.05081 0.00000 0.00000 0.00000 0.00000 2.05081 R6 2.61508 0.00000 0.00000 0.00000 -0.00001 2.61507 R7 2.04758 0.00000 0.00000 0.00000 0.00000 2.04758 R8 2.04702 0.00000 0.00000 0.00000 0.00000 2.04702 R9 2.55570 0.00000 0.00000 0.00000 0.00000 2.55570 R10 2.04702 0.00000 0.00000 0.00000 0.00000 2.04702 R11 2.55571 0.00000 0.00000 -0.00001 -0.00001 2.55570 R12 1.92162 0.00000 0.00000 -0.00001 0.00000 1.92161 A1 2.07834 0.00000 0.00000 0.00000 0.00000 2.07834 A2 2.12013 0.00000 -0.00001 0.00000 -0.00001 2.12012 A3 2.08471 0.00000 0.00001 0.00000 0.00001 2.08472 A4 2.09547 0.00000 -0.00001 0.00000 0.00000 2.09547 A5 2.09385 0.00000 0.00000 0.00000 0.00000 2.09386 A6 2.09386 0.00000 0.00000 0.00000 0.00000 2.09386 A7 2.07834 0.00000 0.00000 0.00000 0.00000 2.07834 A8 2.12014 0.00000 -0.00001 0.00000 -0.00001 2.12013 A9 2.08471 0.00000 0.00001 0.00000 0.00001 2.08472 A10 2.16318 0.00000 0.00000 0.00000 0.00000 2.16317 A11 2.08107 0.00000 0.00000 0.00000 0.00000 2.08107 A12 2.03894 0.00000 0.00000 0.00000 0.00000 2.03894 A13 2.16318 0.00000 -0.00001 0.00000 -0.00001 2.16318 A14 2.08107 0.00000 0.00000 0.00000 0.00000 2.08107 A15 2.03893 0.00000 0.00000 0.00000 0.00001 2.03894 A16 2.15208 0.00000 0.00000 0.00000 0.00000 2.15208 A17 2.06556 0.00000 0.00000 0.00000 0.00000 2.06555 A18 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14159 D3 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 D5 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D6 0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00001 D7 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 D8 -3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14159 D9 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D10 3.14159 0.00000 0.00000 0.00001 0.00000 -3.14159 D11 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D12 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 D13 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D19 -3.14159 0.00000 0.00000 -0.00002 -0.00001 3.14159 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00001 D22 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D24 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 Item Value Threshold Converged? Maximum Force 0.000004 0.000015 YES RMS Force 0.000001 0.000010 YES Maximum Displacement 0.000012 0.000060 YES RMS Displacement 0.000004 0.000040 YES Predicted change in Energy=-9.825303D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3987 -DE/DX = 0.0 ! ! R2 R(1,5) 1.3838 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0835 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3987 -DE/DX = 0.0 ! ! R5 R(2,7) 1.0852 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3838 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0835 -DE/DX = 0.0 ! ! R8 R(4,9) 1.0832 -DE/DX = 0.0 ! ! R9 R(4,12) 1.3524 -DE/DX = 0.0 ! ! R10 R(5,11) 1.0832 -DE/DX = 0.0 ! ! R11 R(5,12) 1.3524 -DE/DX = 0.0 ! ! R12 R(10,12) 1.0169 -DE/DX = 0.0 ! ! A1 A(2,1,5) 119.0802 -DE/DX = 0.0 ! ! A2 A(2,1,6) 121.4746 -DE/DX = 0.0 ! ! A3 A(5,1,6) 119.4452 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.0618 -DE/DX = 0.0 ! ! A5 A(1,2,7) 119.9689 -DE/DX = 0.0 ! ! A6 A(3,2,7) 119.9693 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.0801 -DE/DX = 0.0 ! ! A8 A(2,3,8) 121.4751 -DE/DX = 0.0 ! ! A9 A(4,3,8) 119.4448 -DE/DX = 0.0 ! ! A10 A(3,4,9) 123.9409 -DE/DX = 0.0 ! ! A11 A(3,4,12) 119.2365 -DE/DX = 0.0 ! ! A12 A(9,4,12) 116.8226 -DE/DX = 0.0 ! ! A13 A(1,5,11) 123.9414 -DE/DX = 0.0 ! ! A14 A(1,5,12) 119.2364 -DE/DX = 0.0 ! ! A15 A(11,5,12) 116.8223 -DE/DX = 0.0 ! ! A16 A(4,12,5) 123.305 -DE/DX = 0.0 ! ! A17 A(4,12,10) 118.3476 -DE/DX = 0.0 ! ! A18 A(5,12,10) 118.3474 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(5,1,2,7) -180.0003 -DE/DX = 0.0 ! ! D3 D(6,1,2,3) 180.0001 -DE/DX = 0.0 ! ! D4 D(6,1,2,7) -0.0002 -DE/DX = 0.0 ! ! D5 D(2,1,5,11) -180.0001 -DE/DX = 0.0 ! ! D6 D(2,1,5,12) 0.0005 -DE/DX = 0.0 ! ! D7 D(6,1,5,11) -0.0002 -DE/DX = 0.0 ! ! D8 D(6,1,5,12) 180.0003 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.0003 -DE/DX = 0.0 ! ! D10 D(1,2,3,8) -180.0002 -DE/DX = 0.0 ! ! D11 D(7,2,3,4) -180.0 -DE/DX = 0.0 ! ! D12 D(7,2,3,8) 0.0001 -DE/DX = 0.0 ! ! D13 D(2,3,4,9) 180.0 -DE/DX = 0.0 ! ! D14 D(2,3,4,12) 0.0002 -DE/DX = 0.0 ! ! D15 D(8,3,4,9) -0.0001 -DE/DX = 0.0 ! ! D16 D(8,3,4,12) 180.0001 -DE/DX = 0.0 ! ! D17 D(3,4,12,5) 0.0002 -DE/DX = 0.0 ! ! D18 D(3,4,12,10) -180.0001 -DE/DX = 0.0 ! ! D19 D(9,4,12,5) 180.0004 -DE/DX = 0.0 ! ! D20 D(9,4,12,10) 0.0001 -DE/DX = 0.0 ! ! D21 D(1,5,12,4) -0.0006 -DE/DX = 0.0 ! ! D22 D(1,5,12,10) -180.0003 -DE/DX = 0.0 ! ! D23 D(11,5,12,4) -180.0001 -DE/DX = 0.0 ! ! D24 D(11,5,12,10) 0.0002 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.357634 0.001608 0.000049 2 6 0 1.041097 0.002290 0.000491 3 6 0 1.741175 1.213210 -0.000053 4 6 0 1.030806 2.400807 -0.001034 5 6 0 -1.030815 1.210669 -0.000926 6 1 0 -0.922918 -0.922783 0.000456 7 1 0 1.583667 -0.937588 0.001261 8 1 0 2.824366 1.240462 0.000275 9 1 0 1.491565 3.381167 -0.001508 10 1 0 -0.829444 3.242541 -0.002158 11 1 0 -2.110202 1.301937 -0.001326 12 7 0 -0.321051 2.361876 -0.001438 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398731 0.000000 3 C 2.423423 1.398727 0.000000 4 C 2.771989 2.398539 1.383840 0.000000 5 C 1.383836 2.398541 2.771992 2.380485 0.000000 6 H 1.083533 2.170971 3.414654 3.855294 2.136179 7 H 2.156557 1.085243 2.156558 3.383865 3.383862 8 H 3.414657 2.170972 1.083533 2.136179 3.855296 9 H 3.852397 3.408774 2.182281 1.083239 3.327682 10 H 3.275097 3.741411 3.275099 2.041825 2.041826 11 H 2.182281 3.408778 3.852399 3.327678 1.083239 12 N 2.360552 2.724536 2.360553 1.352417 1.352421 6 7 8 9 10 6 H 0.000000 7 H 2.506629 0.000000 8 H 4.326866 2.506639 0.000000 9 H 4.934949 4.319738 2.521702 0.000000 10 H 4.166373 4.826654 4.166372 2.325146 0.000000 11 H 2.521711 4.319738 4.934951 4.158837 2.325141 12 N 3.339346 3.809779 3.339344 2.079551 1.016875 11 12 11 H 0.000000 12 N 2.079551 0.000000 Stoichiometry C5H6N(1+) 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 -0.716722 1.211726 -0.000001 2 6 0 -1.415458 0.000026 -0.000002 3 6 0 -0.716772 -1.211697 0.000002 4 6 0 0.666902 -1.190254 -0.000001 5 6 0 0.666947 1.190231 0.000004 6 1 0 -1.234656 2.163456 -0.000002 7 1 0 -2.500702 0.000052 0.000000 8 1 0 -1.234736 -2.163411 0.000004 9 1 0 1.285567 -2.079444 0.000001 10 1 0 2.325953 -0.000045 -0.000003 11 1 0 1.285653 2.079392 0.000003 12 7 0 1.309077 -0.000027 -0.000002 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7831695 5.6655270 2.8618719 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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 1-A. Alpha occ. eigenvalues -- -14.63690 -10.45807 -10.45806 -10.41807 -10.40822 Alpha occ. eigenvalues -- -10.40821 -1.21399 -1.02631 -0.99321 -0.86406 Alpha occ. eigenvalues -- -0.85982 -0.79009 -0.70595 -0.69953 -0.66589 Alpha occ. eigenvalues -- -0.65086 -0.64062 -0.57739 -0.57433 -0.50847 Alpha occ. eigenvalues -- -0.47886 Alpha virt. eigenvalues -- -0.25841 -0.22034 -0.12817 -0.07316 -0.05980 Alpha virt. eigenvalues -- -0.04343 -0.03531 -0.00499 0.01205 0.06131 Alpha virt. eigenvalues -- 0.08174 0.09930 0.10521 0.22792 0.25360 Alpha virt. eigenvalues -- 0.31051 0.32155 0.34487 0.36223 0.38380 Alpha virt. eigenvalues -- 0.38782 0.39754 0.40257 0.41022 0.43119 Alpha virt. eigenvalues -- 0.45704 0.49004 0.59052 0.60566 0.61128 Alpha virt. eigenvalues -- 0.62264 0.63202 0.64883 0.70354 0.71889 Alpha virt. eigenvalues -- 0.76127 0.78771 0.86484 0.90177 0.94544 Alpha virt. eigenvalues -- 0.96121 1.01904 1.05306 1.05616 1.17129 Alpha virt. eigenvalues -- 1.17285 1.19579 1.19721 1.22933 1.27444 Alpha virt. eigenvalues -- 1.49193 1.52415 1.55290 1.67957 1.68147 Alpha virt. eigenvalues -- 1.74584 1.75802 1.76379 1.76529 1.77670 Alpha virt. eigenvalues -- 1.81692 1.87589 1.91155 2.06878 2.08232 Alpha virt. eigenvalues -- 2.13637 2.15860 2.16469 2.19600 2.20174 Alpha virt. eigenvalues -- 2.20811 2.22522 2.22923 2.26428 2.26479 Alpha virt. eigenvalues -- 2.27923 2.36176 2.39382 2.39821 2.45313 Alpha virt. eigenvalues -- 2.57584 2.60413 2.61735 2.83152 2.85810 Alpha virt. eigenvalues -- 2.90814 3.03118 3.03178 3.04319 3.17194 Alpha virt. eigenvalues -- 3.28334 3.32208 3.75444 3.86415 3.94837 Alpha virt. eigenvalues -- 3.98237 4.13668 4.22312 4.57601 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.781444 0.514059 -0.018861 -0.035865 0.544373 0.384663 2 C 0.514059 4.757777 0.514062 -0.034422 -0.034422 -0.026777 3 C -0.018861 0.514062 4.781444 0.544370 -0.035865 0.003884 4 C -0.035865 -0.034422 0.544370 4.712183 -0.053536 0.000292 5 C 0.544373 -0.034422 -0.035865 -0.053536 4.712183 -0.034452 6 H 0.384663 -0.026777 0.003884 0.000292 -0.034452 0.487327 7 H -0.034069 0.381148 -0.034069 0.004486 0.004486 -0.004567 8 H 0.003884 -0.026777 0.384663 -0.034452 0.000292 -0.000109 9 H 0.000146 0.003233 -0.024918 0.382042 0.003086 0.000009 10 H 0.003909 -0.000051 0.003909 -0.027770 -0.027770 -0.000105 11 H -0.024917 0.003233 0.000146 0.003086 0.382042 -0.003077 12 N -0.013199 -0.042681 -0.013199 0.360818 0.360816 0.003384 7 8 9 10 11 12 1 C -0.034069 0.003884 0.000146 0.003909 -0.024917 -0.013199 2 C 0.381148 -0.026777 0.003233 -0.000051 0.003233 -0.042681 3 C -0.034069 0.384663 -0.024918 0.003909 0.000146 -0.013199 4 C 0.004486 -0.034452 0.382042 -0.027770 0.003086 0.360818 5 C 0.004486 0.000292 0.003086 -0.027770 0.382042 0.360816 6 H -0.004567 -0.000109 0.000009 -0.000105 -0.003077 0.003384 7 H 0.496743 -0.004567 -0.000107 0.000013 -0.000107 -0.000012 8 H -0.004567 0.487327 -0.003077 -0.000105 0.000009 0.003384 9 H -0.000107 -0.003077 0.473724 -0.004808 -0.000135 -0.040620 10 H 0.000013 -0.000105 -0.004808 0.358365 -0.004808 0.357177 11 H -0.000107 0.000009 -0.000135 -0.004808 0.473724 -0.040621 12 N -0.000012 0.003384 -0.040620 0.357177 -0.040621 6.537353 Mulliken atomic charges: 1 1 C -0.105565 2 C -0.008381 3 C -0.105564 4 C 0.178769 5 C 0.178768 6 H 0.189528 7 H 0.190622 8 H 0.189528 9 H 0.211425 10 H 0.342044 11 H 0.211425 12 N -0.472598 Sum of Mulliken atomic charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.083963 2 C 0.182241 3 C 0.083963 4 C 0.390194 5 C 0.390192 12 N -0.130554 Sum of Mulliken charges with hydrogens summed into heavy atoms = 1.00000 Electronic spatial extent (au): = 433.1672 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.8723 Y= 0.0000 Z= 0.0000 Tot= 1.8723 Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.7606 YY= -20.5270 ZZ= -35.4044 XY= -0.0001 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.4701 YY= 3.7036 ZZ= -11.1738 XY= -0.0001 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 13.2121 YYY= -0.0003 ZZZ= 0.0000 XYY= 2.8374 XXY= -0.0001 XXZ= 0.0000 XZZ= 1.7580 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -173.6014 YYYY= -204.4165 ZZZZ= -34.0052 XXXY= -0.0005 XXXZ= -0.0001 YYYX= -0.0003 YYYZ= -0.0001 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -64.6868 XXZZ= -51.4860 YYZZ= -53.7600 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0001 N-N= 2.159885689877D+02 E-N=-9.985004039456D+02 KE= 2.461911101714D+02 1\1\GINC-CX1-14-33-2\FOpt\RB3LYP\6-31G(d,p)\C5H6N1(1+)\SCAN-USER-1\19- Nov-2012\0\\# opt=tight freq b3lyp/6-31g(d,p) geom=connectivity integr al=grid=ultrafine\\Pyridinium opt+freq\\1,1\C,-0.3576340052,0.00160750 84,0.0000490225\C,1.0410967728,0.002290086,0.0004905048\C,1.7411753799 ,1.2132096586,-0.0000527716\C,1.030805625,2.400806834,-0.0010336235\C, -1.0308148356,1.2106688491,-0.0009264271\H,-0.9229183628,-0.9227832342 ,0.0004562386\H,1.5836665594,-0.9375877825,0.0012605824\H,2.8243660411 ,1.2404621951,0.0002752404\H,1.4915650589,3.3811674322,-0.0015076649\H ,-0.8294444911,3.2425407397,-0.0021581377\H,-2.1102016333,1.3019368953 ,-0.0013260248\N,-0.321050549,2.3618758183,-0.0014379391\\Version=EM64 L-G09RevC.01\State=1-A\HF=-248.6680609\RMSD=8.216e-09\RMSF=2.085e-06\D ipole=-0.3682808,0.6379609,-0.00052\Quadrupole=3.4535067,4.8539073,-8. 3074139,-1.2124768,0.0044963,-0.0087352\PG=C01 [X(C5H6N1)]\\@ ERWIN WITH HIS PSI CAN DO CALCULATIONS QUITE A FEW. BUT ONE THING HAS NOT BEEN SEEN JUST WHAT DOES PSI REALLY MEAN. -- WALTER HUCKEL, TRANS. BY FELIX BLOCH Job cpu time: 0 days 0 hours 6 minutes 12.2 seconds. File lengths (MBytes): RWF= 14 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 19 15:34:40 2012. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq ---------------------------------------------------------------------- 1/7=10,10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=101,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/7=10,10=4,30=1/3; 99//99; Structure from the checkpoint file: chk.chk ------------------- Pyridinium opt+freq ------------------- Charge = 1 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.3576340052,0.0016075084,0.0000490225 C,0,1.0410967728,0.002290086,0.0004905048 C,0,1.7411753799,1.2132096586,-0.0000527716 C,0,1.030805625,2.400806834,-0.0010336235 C,0,-1.0308148356,1.2106688491,-0.0009264271 H,0,-0.9229183628,-0.9227832342,0.0004562386 H,0,1.5836665594,-0.9375877825,0.0012605824 H,0,2.8243660411,1.2404621951,0.0002752404 H,0,1.4915650589,3.3811674322,-0.0015076649 H,0,-0.8294444911,3.2425407397,-0.0021581377 H,0,-2.1102016333,1.3019368953,-0.0013260248 N,0,-0.321050549,2.3618758183,-0.0014379391 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3987 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.3838 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.0835 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3987 calculate D2E/DX2 analytically ! ! R5 R(2,7) 1.0852 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3838 calculate D2E/DX2 analytically ! ! R7 R(3,8) 1.0835 calculate D2E/DX2 analytically ! ! R8 R(4,9) 1.0832 calculate D2E/DX2 analytically ! ! R9 R(4,12) 1.3524 calculate D2E/DX2 analytically ! ! R10 R(5,11) 1.0832 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.3524 calculate D2E/DX2 analytically ! ! R12 R(10,12) 1.0169 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 119.0802 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 121.4746 calculate D2E/DX2 analytically ! ! A3 A(5,1,6) 119.4452 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.0618 calculate D2E/DX2 analytically ! ! A5 A(1,2,7) 119.9689 calculate D2E/DX2 analytically ! ! A6 A(3,2,7) 119.9693 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 119.0801 calculate D2E/DX2 analytically ! ! A8 A(2,3,8) 121.4751 calculate D2E/DX2 analytically ! ! A9 A(4,3,8) 119.4448 calculate D2E/DX2 analytically ! ! A10 A(3,4,9) 123.9409 calculate D2E/DX2 analytically ! ! A11 A(3,4,12) 119.2365 calculate D2E/DX2 analytically ! ! A12 A(9,4,12) 116.8226 calculate D2E/DX2 analytically ! ! A13 A(1,5,11) 123.9414 calculate D2E/DX2 analytically ! ! A14 A(1,5,12) 119.2364 calculate D2E/DX2 analytically ! ! A15 A(11,5,12) 116.8223 calculate D2E/DX2 analytically ! ! A16 A(4,12,5) 123.305 calculate D2E/DX2 analytically ! ! A17 A(4,12,10) 118.3476 calculate D2E/DX2 analytically ! ! A18 A(5,12,10) 118.3474 calculate D2E/DX2 analytically ! ! D1 D(5,1,2,3) 0.0 calculate D2E/DX2 analytically ! ! D2 D(5,1,2,7) 179.9997 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,3) -179.9999 calculate D2E/DX2 analytically ! ! D4 D(6,1,2,7) -0.0002 calculate D2E/DX2 analytically ! ! D5 D(2,1,5,11) 179.9999 calculate D2E/DX2 analytically ! ! D6 D(2,1,5,12) 0.0005 calculate D2E/DX2 analytically ! ! D7 D(6,1,5,11) -0.0002 calculate D2E/DX2 analytically ! ! D8 D(6,1,5,12) -179.9997 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -0.0003 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,8) 179.9998 calculate D2E/DX2 analytically ! ! D11 D(7,2,3,4) -180.0 calculate D2E/DX2 analytically ! ! D12 D(7,2,3,8) 0.0001 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,9) -180.0 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,12) 0.0002 calculate D2E/DX2 analytically ! ! D15 D(8,3,4,9) -0.0001 calculate D2E/DX2 analytically ! ! D16 D(8,3,4,12) -179.9999 calculate D2E/DX2 analytically ! ! D17 D(3,4,12,5) 0.0002 calculate D2E/DX2 analytically ! ! D18 D(3,4,12,10) 179.9999 calculate D2E/DX2 analytically ! ! D19 D(9,4,12,5) -179.9996 calculate D2E/DX2 analytically ! ! D20 D(9,4,12,10) 0.0001 calculate D2E/DX2 analytically ! ! D21 D(1,5,12,4) -0.0006 calculate D2E/DX2 analytically ! ! D22 D(1,5,12,10) 179.9997 calculate D2E/DX2 analytically ! ! D23 D(11,5,12,4) 179.9999 calculate D2E/DX2 analytically ! ! D24 D(11,5,12,10) 0.0002 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.357634 0.001608 0.000049 2 6 0 1.041097 0.002290 0.000491 3 6 0 1.741175 1.213210 -0.000053 4 6 0 1.030806 2.400807 -0.001034 5 6 0 -1.030815 1.210669 -0.000926 6 1 0 -0.922918 -0.922783 0.000456 7 1 0 1.583667 -0.937588 0.001261 8 1 0 2.824366 1.240462 0.000275 9 1 0 1.491565 3.381167 -0.001508 10 1 0 -0.829444 3.242541 -0.002158 11 1 0 -2.110202 1.301937 -0.001326 12 7 0 -0.321051 2.361876 -0.001438 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398731 0.000000 3 C 2.423423 1.398727 0.000000 4 C 2.771989 2.398539 1.383840 0.000000 5 C 1.383836 2.398541 2.771992 2.380485 0.000000 6 H 1.083533 2.170971 3.414654 3.855294 2.136179 7 H 2.156557 1.085243 2.156558 3.383865 3.383862 8 H 3.414657 2.170972 1.083533 2.136179 3.855296 9 H 3.852397 3.408774 2.182281 1.083239 3.327682 10 H 3.275097 3.741411 3.275099 2.041825 2.041826 11 H 2.182281 3.408778 3.852399 3.327678 1.083239 12 N 2.360552 2.724536 2.360553 1.352417 1.352421 6 7 8 9 10 6 H 0.000000 7 H 2.506629 0.000000 8 H 4.326866 2.506639 0.000000 9 H 4.934949 4.319738 2.521702 0.000000 10 H 4.166373 4.826654 4.166372 2.325146 0.000000 11 H 2.521711 4.319738 4.934951 4.158837 2.325141 12 N 3.339346 3.809779 3.339344 2.079551 1.016875 11 12 11 H 0.000000 12 N 2.079551 0.000000 Stoichiometry C5H6N(1+) 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 -0.716722 1.211726 -0.000001 2 6 0 -1.415458 0.000026 -0.000002 3 6 0 -0.716772 -1.211697 0.000002 4 6 0 0.666902 -1.190254 -0.000001 5 6 0 0.666947 1.190231 0.000004 6 1 0 -1.234656 2.163456 -0.000002 7 1 0 -2.500702 0.000052 0.000000 8 1 0 -1.234736 -2.163411 0.000004 9 1 0 1.285567 -2.079444 0.000001 10 1 0 2.325953 -0.000045 -0.000003 11 1 0 1.285653 2.079392 0.000003 12 7 0 1.309077 -0.000027 -0.000002 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7831695 5.6655270 2.8618719 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 21 alpha electrons 21 beta electrons nuclear repulsion energy 215.9885689877 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 checkpoint file: chk.chk B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (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) 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 ints in memory in canonical form, NReq=27634382. SCF Done: E(RB3LYP) = -248.668060917 A.U. after 1 cycles Convg = 0.3484D-08 -V/T = 2.0101 Range of M.O.s used for correlation: 1 120 NBasis= 120 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 120 NOA= 21 NOB= 21 NVA= 99 NVB= 99 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=27182135. There are 39 degrees of freedom in the 1st order CPHF. IDoFFX=5. 36 vectors produced by pass 0 Test12= 5.33D-15 2.56D-09 XBig12= 8.12D+01 6.78D+00. AX will form 36 AO Fock derivatives at one time. 36 vectors produced by pass 1 Test12= 5.33D-15 2.56D-09 XBig12= 1.18D+01 8.99D-01. 36 vectors produced by pass 2 Test12= 5.33D-15 2.56D-09 XBig12= 8.90D-02 6.57D-02. 36 vectors produced by pass 3 Test12= 5.33D-15 2.56D-09 XBig12= 1.02D-04 1.69D-03. 36 vectors produced by pass 4 Test12= 5.33D-15 2.56D-09 XBig12= 6.51D-08 5.99D-05. 22 vectors produced by pass 5 Test12= 5.33D-15 2.56D-09 XBig12= 4.36D-11 2.04D-06. 3 vectors produced by pass 6 Test12= 5.33D-15 2.56D-09 XBig12= 2.17D-14 3.30D-08. Inverted reduced A of dimension 205 with in-core refinement. Isotropic polarizability for W= 0.000000 49.06 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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 1-A. Alpha occ. eigenvalues -- -14.63690 -10.45807 -10.45806 -10.41807 -10.40822 Alpha occ. eigenvalues -- -10.40821 -1.21399 -1.02631 -0.99321 -0.86406 Alpha occ. eigenvalues -- -0.85982 -0.79009 -0.70595 -0.69953 -0.66589 Alpha occ. eigenvalues -- -0.65086 -0.64062 -0.57739 -0.57433 -0.50847 Alpha occ. eigenvalues -- -0.47886 Alpha virt. eigenvalues -- -0.25841 -0.22034 -0.12817 -0.07316 -0.05980 Alpha virt. eigenvalues -- -0.04343 -0.03531 -0.00499 0.01205 0.06131 Alpha virt. eigenvalues -- 0.08174 0.09930 0.10521 0.22792 0.25360 Alpha virt. eigenvalues -- 0.31051 0.32155 0.34487 0.36223 0.38380 Alpha virt. eigenvalues -- 0.38782 0.39754 0.40257 0.41022 0.43119 Alpha virt. eigenvalues -- 0.45704 0.49004 0.59052 0.60566 0.61128 Alpha virt. eigenvalues -- 0.62264 0.63202 0.64883 0.70354 0.71889 Alpha virt. eigenvalues -- 0.76127 0.78771 0.86484 0.90177 0.94544 Alpha virt. eigenvalues -- 0.96121 1.01904 1.05306 1.05616 1.17129 Alpha virt. eigenvalues -- 1.17285 1.19579 1.19721 1.22933 1.27444 Alpha virt. eigenvalues -- 1.49193 1.52415 1.55290 1.67957 1.68147 Alpha virt. eigenvalues -- 1.74584 1.75802 1.76379 1.76529 1.77670 Alpha virt. eigenvalues -- 1.81692 1.87589 1.91155 2.06878 2.08232 Alpha virt. eigenvalues -- 2.13637 2.15860 2.16469 2.19600 2.20174 Alpha virt. eigenvalues -- 2.20811 2.22522 2.22923 2.26428 2.26479 Alpha virt. eigenvalues -- 2.27923 2.36176 2.39382 2.39821 2.45313 Alpha virt. eigenvalues -- 2.57584 2.60413 2.61735 2.83152 2.85810 Alpha virt. eigenvalues -- 2.90814 3.03118 3.03178 3.04319 3.17194 Alpha virt. eigenvalues -- 3.28334 3.32208 3.75444 3.86415 3.94837 Alpha virt. eigenvalues -- 3.98237 4.13668 4.22312 4.57601 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.781444 0.514059 -0.018861 -0.035865 0.544373 0.384663 2 C 0.514059 4.757777 0.514062 -0.034422 -0.034422 -0.026777 3 C -0.018861 0.514062 4.781444 0.544370 -0.035865 0.003884 4 C -0.035865 -0.034422 0.544370 4.712183 -0.053536 0.000292 5 C 0.544373 -0.034422 -0.035865 -0.053536 4.712184 -0.034452 6 H 0.384663 -0.026777 0.003884 0.000292 -0.034452 0.487327 7 H -0.034069 0.381148 -0.034069 0.004486 0.004486 -0.004567 8 H 0.003884 -0.026777 0.384663 -0.034452 0.000292 -0.000109 9 H 0.000146 0.003233 -0.024918 0.382042 0.003086 0.000009 10 H 0.003909 -0.000051 0.003909 -0.027770 -0.027770 -0.000105 11 H -0.024917 0.003233 0.000146 0.003086 0.382042 -0.003077 12 N -0.013200 -0.042681 -0.013199 0.360818 0.360816 0.003384 7 8 9 10 11 12 1 C -0.034069 0.003884 0.000146 0.003909 -0.024917 -0.013200 2 C 0.381148 -0.026777 0.003233 -0.000051 0.003233 -0.042681 3 C -0.034069 0.384663 -0.024918 0.003909 0.000146 -0.013199 4 C 0.004486 -0.034452 0.382042 -0.027770 0.003086 0.360818 5 C 0.004486 0.000292 0.003086 -0.027770 0.382042 0.360816 6 H -0.004567 -0.000109 0.000009 -0.000105 -0.003077 0.003384 7 H 0.496743 -0.004567 -0.000107 0.000013 -0.000107 -0.000012 8 H -0.004567 0.487327 -0.003077 -0.000105 0.000009 0.003384 9 H -0.000107 -0.003077 0.473724 -0.004808 -0.000135 -0.040620 10 H 0.000013 -0.000105 -0.004808 0.358365 -0.004808 0.357177 11 H -0.000107 0.000009 -0.000135 -0.004808 0.473724 -0.040621 12 N -0.000012 0.003384 -0.040620 0.357177 -0.040621 6.537353 Mulliken atomic charges: 1 1 C -0.105565 2 C -0.008381 3 C -0.105564 4 C 0.178769 5 C 0.178767 6 H 0.189528 7 H 0.190622 8 H 0.189528 9 H 0.211425 10 H 0.342044 11 H 0.211425 12 N -0.472598 Sum of Mulliken atomic charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.083963 2 C 0.182241 3 C 0.083964 4 C 0.390194 5 C 0.390192 12 N -0.130554 Sum of Mulliken charges with hydrogens summed into heavy atoms = 1.00000 APT atomic charges: 1 1 C -0.103731 2 C 0.203268 3 C -0.103733 4 C 0.165110 5 C 0.165105 6 H 0.112769 7 H 0.103512 8 H 0.112769 9 H 0.123619 10 H 0.299572 11 H 0.123619 12 N -0.201879 Sum of APT charges= 1.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.009038 2 C 0.306780 3 C 0.009035 4 C 0.288729 5 C 0.288724 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 N 0.097693 Sum of APT charges= 1.00000 Electronic spatial extent (au): = 433.1672 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.8723 Y= 0.0000 Z= 0.0000 Tot= 1.8723 Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.7606 YY= -20.5270 ZZ= -35.4044 XY= -0.0001 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.4701 YY= 3.7036 ZZ= -11.1738 XY= -0.0001 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 13.2121 YYY= -0.0003 ZZZ= 0.0000 XYY= 2.8374 XXY= -0.0001 XXZ= 0.0000 XZZ= 1.7580 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -173.6015 YYYY= -204.4165 ZZZZ= -34.0052 XXXY= -0.0005 XXXZ= -0.0001 YYYX= -0.0003 YYYZ= -0.0001 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -64.6868 XXZZ= -51.4860 YYZZ= -53.7600 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0001 N-N= 2.159885689877D+02 E-N=-9.985004010550D+02 KE= 2.461911092682D+02 Exact polarizability: 62.431 0.000 64.524 0.000 0.000 20.227 Approx polarizability: 107.320 0.000 108.847 0.000 0.000 30.181 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -9.3859 -2.9588 -0.0006 -0.0003 0.0001 0.8760 Low frequencies --- 391.9002 404.3427 620.1995 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 391.9002 404.3427 620.1995 Red. masses -- 2.9458 2.7461 6.2544 Frc consts -- 0.2666 0.2645 1.4174 IR Inten -- 0.9882 0.0000 0.0146 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.14 0.00 0.00 0.20 0.03 0.23 0.00 2 6 0.00 0.00 0.25 0.00 0.00 0.00 0.39 0.00 0.00 3 6 0.00 0.00 -0.14 0.00 0.00 -0.20 0.03 -0.23 0.00 4 6 0.00 0.00 -0.11 0.00 0.00 0.19 -0.03 -0.20 0.00 5 6 0.00 0.00 -0.11 0.00 0.00 -0.19 -0.03 0.20 0.00 6 1 0.00 0.00 -0.29 0.00 0.00 0.40 -0.25 0.08 0.00 7 1 0.00 0.00 0.61 0.00 0.00 0.00 0.39 0.00 0.00 8 1 0.00 0.00 -0.29 0.00 0.00 -0.40 -0.25 -0.08 0.00 9 1 0.00 0.00 -0.20 0.00 0.00 0.51 0.25 -0.01 0.00 10 1 0.00 0.00 0.46 0.00 0.00 0.00 -0.35 0.00 0.00 11 1 0.00 0.00 -0.20 0.00 0.00 -0.51 0.25 0.01 0.00 12 7 0.00 0.00 0.21 0.00 0.00 0.00 -0.34 0.00 0.00 4 5 6 A A A Frequencies -- 645.1578 676.7427 747.6931 Red. masses -- 6.2044 1.7578 1.5814 Frc consts -- 1.5215 0.4743 0.5209 IR Inten -- 0.2822 89.6613 82.3451 Atom AN X Y Z X Y Z X Y Z 1 6 -0.23 0.23 0.00 0.00 0.00 -0.11 0.00 0.00 -0.06 2 6 0.00 0.17 0.00 0.00 0.00 0.05 0.00 0.00 0.11 3 6 0.23 0.23 0.00 0.00 0.00 -0.11 0.00 0.00 -0.06 4 6 0.22 -0.23 0.00 0.00 0.00 0.08 0.00 0.00 0.12 5 6 -0.22 -0.23 0.00 0.00 0.00 0.08 0.00 0.00 0.12 6 1 -0.05 0.34 0.00 0.00 0.00 0.16 0.00 0.00 -0.51 7 1 0.00 -0.22 0.00 0.00 0.00 0.49 0.00 0.00 -0.17 8 1 0.05 0.34 0.00 0.00 0.00 0.16 0.00 0.00 -0.51 9 1 0.13 -0.30 0.00 0.00 0.00 0.54 0.00 0.00 -0.16 10 1 0.00 0.19 0.00 0.00 0.00 0.27 0.00 0.00 -0.59 11 1 -0.13 -0.30 0.00 0.00 0.00 0.54 0.00 0.00 -0.16 12 7 0.00 -0.15 0.00 0.00 0.00 -0.15 0.00 0.00 -0.05 7 8 9 A A A Frequencies -- 854.0728 882.7839 991.8983 Red. masses -- 1.2254 1.2603 1.2780 Frc consts -- 0.5266 0.5787 0.7408 IR Inten -- 10.7750 0.0000 1.5297 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.05 0.00 0.00 0.05 0.00 0.00 0.03 2 6 0.00 0.00 0.05 0.00 0.00 0.00 0.00 0.00 0.06 3 6 0.00 0.00 0.05 0.00 0.00 -0.05 0.00 0.00 0.03 4 6 0.00 0.00 0.00 0.00 0.00 -0.09 0.00 0.00 -0.09 5 6 0.00 0.00 0.00 0.00 0.00 0.09 0.00 0.00 -0.09 6 1 0.00 0.00 -0.33 0.00 0.00 -0.46 0.00 0.00 -0.19 7 1 0.00 0.00 -0.39 0.00 0.00 0.00 0.00 0.00 -0.34 8 1 0.00 0.00 -0.33 0.00 0.00 0.46 0.00 0.00 -0.19 9 1 0.00 0.00 0.00 0.00 0.00 0.53 0.00 0.00 0.58 10 1 0.00 0.00 0.78 0.00 0.00 0.00 0.00 0.00 -0.33 11 1 0.00 0.00 0.00 0.00 0.00 -0.53 0.00 0.00 0.58 12 7 0.00 0.00 -0.10 0.00 0.00 0.00 0.00 0.00 0.05 10 11 12 A A A Frequencies -- 1005.6688 1022.4365 1047.8074 Red. masses -- 1.3862 6.1853 4.2388 Frc consts -- 0.8260 3.8096 2.7419 IR Inten -- 0.0000 3.6548 0.4354 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.10 -0.18 0.32 0.00 -0.06 0.00 0.00 2 6 0.00 0.00 0.00 -0.11 0.00 0.00 0.35 0.00 0.00 3 6 0.00 0.00 0.10 -0.18 -0.32 0.00 -0.06 0.00 0.00 4 6 0.00 0.00 -0.08 0.03 -0.13 0.00 -0.17 0.19 0.00 5 6 0.00 0.00 0.08 0.03 0.13 0.00 -0.17 -0.19 0.00 6 1 0.00 0.00 0.55 -0.24 0.32 0.00 -0.25 -0.11 0.00 7 1 0.00 0.00 0.00 -0.13 0.00 0.00 0.37 0.00 0.00 8 1 0.00 0.00 -0.55 -0.24 -0.32 0.00 -0.25 0.11 0.00 9 1 0.00 0.00 0.43 -0.01 -0.19 0.00 -0.45 0.02 0.00 10 1 0.00 0.00 0.00 0.39 0.00 0.00 0.17 0.00 0.00 11 1 0.00 0.00 -0.43 -0.01 0.19 0.00 -0.45 -0.02 0.00 12 7 0.00 0.00 0.00 0.36 0.00 0.00 0.16 0.00 0.00 13 14 15 A A A Frequencies -- 1052.2610 1082.1889 1087.1601 Red. masses -- 1.3586 1.9511 1.7370 Frc consts -- 0.8863 1.3463 1.2096 IR Inten -- 0.4123 2.7413 4.2176 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.08 0.02 0.13 0.00 -0.07 0.08 0.00 2 6 0.00 0.00 0.14 -0.04 0.00 0.00 0.00 -0.10 0.00 3 6 0.00 0.00 -0.08 0.02 -0.13 0.00 0.07 0.08 0.00 4 6 0.00 0.00 0.01 -0.02 0.15 0.00 -0.08 0.08 0.00 5 6 0.00 0.00 0.01 -0.02 -0.15 0.00 0.08 0.08 0.00 6 1 0.00 0.00 0.44 0.45 0.37 0.00 -0.32 -0.04 0.00 7 1 0.00 0.00 -0.75 -0.05 0.00 0.00 0.00 -0.56 0.00 8 1 0.00 0.00 0.44 0.45 -0.37 0.00 0.32 -0.04 0.00 9 1 0.00 0.00 -0.10 0.17 0.30 0.00 -0.35 -0.10 0.00 10 1 0.00 0.00 0.04 -0.06 0.00 0.00 0.00 -0.38 0.00 11 1 0.00 0.00 -0.10 0.17 -0.30 0.00 0.35 -0.10 0.00 12 7 0.00 0.00 0.01 -0.06 0.00 0.00 0.00 -0.09 0.00 16 17 18 A A A Frequencies -- 1199.7379 1228.7221 1299.7910 Red. masses -- 1.0923 1.1875 1.3932 Frc consts -- 0.9264 1.0563 1.3868 IR Inten -- 2.7165 1.7791 3.1810 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.02 0.00 -0.05 0.00 0.00 -0.02 -0.02 0.00 2 6 0.00 0.06 0.00 0.00 0.00 0.00 0.00 0.01 0.00 3 6 0.03 -0.02 0.00 -0.05 0.00 0.00 0.02 -0.02 0.00 4 6 -0.01 -0.01 0.00 0.05 0.06 0.00 -0.05 -0.06 0.00 5 6 0.01 -0.01 0.00 0.05 -0.06 0.00 0.05 -0.06 0.00 6 1 -0.45 -0.25 0.00 -0.40 -0.19 0.00 0.04 0.01 0.00 7 1 0.00 0.65 0.00 0.00 0.00 0.00 0.00 -0.19 0.00 8 1 0.45 -0.25 0.00 -0.40 0.19 0.00 -0.04 0.01 0.00 9 1 -0.12 -0.08 0.00 0.43 0.33 0.00 -0.40 -0.30 0.00 10 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.65 0.00 11 1 0.12 -0.08 0.00 0.43 -0.33 0.00 0.40 -0.30 0.00 12 7 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.13 0.00 19 20 21 A A A Frequencies -- 1374.0740 1416.0895 1523.6665 Red. masses -- 2.6456 1.4777 1.9693 Frc consts -- 2.9430 1.7458 2.6936 IR Inten -- 10.6717 3.0787 21.0681 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.05 0.00 0.13 0.05 0.00 0.11 0.10 0.00 2 6 0.00 -0.19 0.00 0.00 0.02 0.00 -0.10 0.00 0.00 3 6 -0.10 0.05 0.00 -0.13 0.05 0.00 0.11 -0.10 0.00 4 6 0.17 0.10 0.00 0.02 -0.02 0.00 0.07 0.10 0.00 5 6 -0.17 0.10 0.00 -0.02 -0.02 0.00 0.07 -0.10 0.00 6 1 0.15 0.07 0.00 -0.38 -0.23 0.00 -0.44 -0.19 0.00 7 1 0.00 0.44 0.00 0.00 -0.45 0.00 -0.12 0.00 0.00 8 1 -0.15 0.07 0.00 0.38 -0.23 0.00 -0.44 0.19 0.00 9 1 -0.40 -0.31 0.00 0.21 0.10 0.00 -0.41 -0.22 0.00 10 1 0.00 0.31 0.00 0.00 0.49 0.00 -0.08 0.00 0.00 11 1 0.40 -0.31 0.00 -0.21 0.10 0.00 -0.41 0.22 0.00 12 7 0.00 -0.11 0.00 0.00 -0.05 0.00 -0.07 0.00 0.00 22 23 24 A A A Frequencies -- 1580.2422 1656.6312 1676.5386 Red. masses -- 2.0671 3.4729 4.7927 Frc consts -- 3.0413 5.6156 7.9371 IR Inten -- 47.8967 31.8270 33.7930 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.08 0.00 -0.10 -0.13 0.00 0.26 0.05 0.00 2 6 0.00 0.20 0.00 0.00 0.22 0.00 -0.12 0.00 0.00 3 6 -0.06 -0.08 0.00 0.10 -0.13 0.00 0.26 -0.05 0.00 4 6 0.13 0.02 0.00 -0.01 0.14 0.00 -0.28 -0.09 0.00 5 6 -0.13 0.02 0.00 0.01 0.14 0.00 -0.28 0.09 0.00 6 1 -0.04 -0.16 0.00 0.20 0.02 0.00 -0.19 -0.22 0.00 7 1 0.00 -0.48 0.00 0.00 -0.23 0.00 -0.15 0.00 0.00 8 1 0.04 -0.16 0.00 -0.20 0.02 0.00 -0.19 0.22 0.00 9 1 -0.25 -0.26 0.00 -0.07 0.13 0.00 0.31 0.35 0.00 10 1 0.00 -0.60 0.00 0.00 0.78 0.00 0.14 0.00 0.00 11 1 0.25 -0.26 0.00 0.07 0.13 0.00 0.31 -0.35 0.00 12 7 0.00 0.07 0.00 0.00 -0.26 0.00 0.13 0.00 0.00 25 26 27 A A A Frequencies -- 3223.3132 3240.1744 3241.6908 Red. masses -- 1.0920 1.0919 1.0950 Frc consts -- 6.6845 6.7540 6.7797 IR Inten -- 0.3000 0.9864 10.8548 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 0.00 0.03 -0.05 0.00 0.02 -0.05 0.00 2 6 -0.08 0.00 0.00 0.00 0.00 0.00 0.03 0.00 0.00 3 6 0.01 0.02 0.00 -0.03 -0.05 0.00 0.02 0.05 0.00 4 6 0.00 0.00 0.00 -0.01 0.02 0.00 0.02 -0.03 0.00 5 6 0.00 0.00 0.00 0.01 0.02 0.00 0.02 0.03 0.00 6 1 -0.12 0.21 0.00 -0.30 0.55 0.00 -0.27 0.50 0.00 7 1 0.93 0.00 0.00 0.00 0.00 0.00 -0.33 0.00 0.00 8 1 -0.12 -0.21 0.00 0.30 0.55 0.00 -0.27 -0.50 0.00 9 1 -0.03 0.05 0.00 0.18 -0.26 0.00 -0.20 0.28 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 11 1 -0.03 -0.05 0.00 -0.18 -0.26 0.00 -0.20 -0.28 0.00 12 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 3252.4338 3253.7887 3569.7849 Red. masses -- 1.0982 1.1006 1.0806 Frc consts -- 6.8448 6.8652 8.1133 IR Inten -- 20.2776 0.3936 158.4642 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 0.00 -0.02 0.03 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 3 6 -0.02 -0.02 0.00 -0.02 -0.03 0.00 0.00 0.00 0.00 4 6 0.03 -0.05 0.00 0.03 -0.05 0.00 0.00 0.00 0.00 5 6 -0.03 -0.05 0.00 0.03 0.05 0.00 0.00 0.00 0.00 6 1 -0.15 0.27 0.00 0.17 -0.30 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.10 0.00 0.00 0.00 0.00 0.00 8 1 0.15 0.27 0.00 0.17 0.30 0.00 0.00 0.00 0.00 9 1 -0.36 0.52 0.00 -0.35 0.50 0.00 0.01 -0.01 0.00 10 1 0.00 -0.01 0.00 0.02 0.00 0.00 1.00 0.00 0.00 11 1 0.36 0.52 0.00 -0.35 -0.50 0.00 0.01 0.01 0.00 12 7 0.00 0.00 0.00 0.00 0.00 0.00 -0.07 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 7 and mass 14.00307 Molecular mass: 80.05002 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 312.06784 318.54781 630.61565 X 1.00000 0.00000 0.00000 Y 0.00000 1.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.27755 0.27190 0.13735 Rotational constants (GHZ): 5.78317 5.66553 2.86187 Zero-point vibrational energy 270649.1 (Joules/Mol) 64.68668 (Kcal/Mol) Warning -- explicit consideration of 3 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 563.86 581.76 892.33 928.24 973.68 (Kelvin) 1075.76 1228.82 1270.13 1427.12 1446.93 1471.06 1507.56 1513.97 1557.03 1564.18 1726.15 1767.85 1870.11 1976.98 2037.43 2192.21 2273.61 2383.52 2412.16 4637.62 4661.88 4664.06 4679.52 4681.47 5136.12 Zero-point correction= 0.103085 (Hartree/Particle) Thermal correction to Energy= 0.107457 Thermal correction to Enthalpy= 0.108401 Thermal correction to Gibbs Free Energy= 0.075585 Sum of electronic and zero-point Energies= -248.564976 Sum of electronic and thermal Energies= -248.560604 Sum of electronic and thermal Enthalpies= -248.559659 Sum of electronic and thermal Free Energies= -248.592476 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 67.430 16.854 69.069 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.055 Rotational 0.889 2.981 25.642 Vibrational 65.653 10.893 4.372 Vibration 1 0.759 1.487 0.993 Vibration 2 0.770 1.461 0.947 Vibration 3 0.980 0.989 0.416 Q Log10(Q) Ln(Q) Total Bot 0.171223D-34 -34.766438 -80.052683 Total V=0 0.445833D+13 12.649172 29.125795 Vib (Bot) 0.678615D-47 -47.168376 -108.609200 Vib (Bot) 1 0.457480D+00 -0.339628 -0.782021 Vib (Bot) 2 0.439400D+00 -0.357140 -0.822346 Vib (Bot) 3 0.235747D+00 -0.627554 -1.444997 Vib (V=0) 0.176699D+01 0.247234 0.569277 Vib (V=0) 1 0.117771D+01 0.071038 0.163570 Vib (V=0) 2 0.116564D+01 0.066563 0.153267 Vib (V=0) 3 0.105279D+01 0.022342 0.051444 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.281512D+08 7.449497 17.153102 Rotational 0.896274D+05 4.952441 11.403416 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004244 0.000000873 0.000000332 2 6 0.000001065 -0.000005755 0.000000452 3 6 0.000001083 0.000007958 -0.000000310 4 6 -0.000000530 -0.000001989 0.000000182 5 6 0.000002612 0.000003558 -0.000001079 6 1 0.000000842 0.000000042 0.000000045 7 1 -0.000000219 0.000001002 -0.000000207 8 1 -0.000000496 -0.000001300 -0.000000002 9 1 0.000000310 -0.000000276 -0.000000165 10 1 0.000000749 -0.000000968 0.000000023 11 1 -0.000000112 -0.000000962 0.000000133 12 7 -0.000001059 -0.000002184 0.000000596 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007958 RMS 0.000002078 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000003884 RMS 0.000000963 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.01518 0.01633 0.01713 0.02349 0.02427 Eigenvalues --- 0.02570 0.02867 0.03028 0.03099 0.11052 Eigenvalues --- 0.11566 0.12302 0.12546 0.13065 0.13480 Eigenvalues --- 0.19359 0.20481 0.21606 0.30547 0.36560 Eigenvalues --- 0.36912 0.36996 0.37117 0.37118 0.42499 Eigenvalues --- 0.43397 0.45294 0.48651 0.49782 0.54021 Angle between quadratic step and forces= 41.94 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000355 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64322 0.00000 0.00000 0.00000 0.00000 2.64322 R2 2.61507 0.00000 0.00000 0.00000 0.00000 2.61507 R3 2.04758 0.00000 0.00000 0.00000 0.00000 2.04758 R4 2.64321 0.00000 0.00000 0.00001 0.00001 2.64322 R5 2.05081 0.00000 0.00000 0.00000 0.00000 2.05081 R6 2.61508 0.00000 0.00000 -0.00001 -0.00001 2.61507 R7 2.04758 0.00000 0.00000 0.00000 0.00000 2.04758 R8 2.04702 0.00000 0.00000 0.00000 0.00000 2.04702 R9 2.55570 0.00000 0.00000 0.00000 0.00000 2.55570 R10 2.04702 0.00000 0.00000 0.00000 0.00000 2.04702 R11 2.55571 0.00000 0.00000 -0.00001 -0.00001 2.55570 R12 1.92162 0.00000 0.00000 0.00000 0.00000 1.92161 A1 2.07834 0.00000 0.00000 0.00000 0.00000 2.07834 A2 2.12013 0.00000 0.00000 -0.00001 -0.00001 2.12013 A3 2.08471 0.00000 0.00000 0.00001 0.00001 2.08472 A4 2.09547 0.00000 0.00000 0.00000 0.00000 2.09547 A5 2.09385 0.00000 0.00000 0.00001 0.00001 2.09386 A6 2.09386 0.00000 0.00000 0.00000 0.00000 2.09386 A7 2.07834 0.00000 0.00000 0.00000 0.00000 2.07834 A8 2.12014 0.00000 0.00000 -0.00001 -0.00001 2.12013 A9 2.08471 0.00000 0.00000 0.00001 0.00001 2.08472 A10 2.16318 0.00000 0.00000 0.00000 0.00000 2.16317 A11 2.08107 0.00000 0.00000 0.00000 0.00000 2.08107 A12 2.03894 0.00000 0.00000 0.00000 0.00000 2.03894 A13 2.16318 0.00000 0.00000 -0.00001 -0.00001 2.16317 A14 2.08107 0.00000 0.00000 0.00000 0.00000 2.08107 A15 2.03893 0.00000 0.00000 0.00001 0.00001 2.03894 A16 2.15208 0.00000 0.00000 0.00000 0.00000 2.15208 A17 2.06556 0.00000 0.00000 0.00000 0.00000 2.06555 A18 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00001 0.00001 3.14159 D3 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14159 D9 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D11 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D19 -3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14159 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000004 0.000015 YES RMS Force 0.000001 0.000010 YES Maximum Displacement 0.000011 0.000060 YES RMS Displacement 0.000004 0.000040 YES Predicted change in Energy=-9.867781D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3987 -DE/DX = 0.0 ! ! R2 R(1,5) 1.3838 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0835 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3987 -DE/DX = 0.0 ! ! R5 R(2,7) 1.0852 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3838 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0835 -DE/DX = 0.0 ! ! R8 R(4,9) 1.0832 -DE/DX = 0.0 ! ! R9 R(4,12) 1.3524 -DE/DX = 0.0 ! ! R10 R(5,11) 1.0832 -DE/DX = 0.0 ! ! R11 R(5,12) 1.3524 -DE/DX = 0.0 ! ! R12 R(10,12) 1.0169 -DE/DX = 0.0 ! ! A1 A(2,1,5) 119.0802 -DE/DX = 0.0 ! ! A2 A(2,1,6) 121.4746 -DE/DX = 0.0 ! ! A3 A(5,1,6) 119.4452 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.0618 -DE/DX = 0.0 ! ! A5 A(1,2,7) 119.9689 -DE/DX = 0.0 ! ! A6 A(3,2,7) 119.9693 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.0801 -DE/DX = 0.0 ! ! A8 A(2,3,8) 121.4751 -DE/DX = 0.0 ! ! A9 A(4,3,8) 119.4448 -DE/DX = 0.0 ! ! A10 A(3,4,9) 123.9409 -DE/DX = 0.0 ! ! A11 A(3,4,12) 119.2365 -DE/DX = 0.0 ! ! A12 A(9,4,12) 116.8226 -DE/DX = 0.0 ! ! A13 A(1,5,11) 123.9414 -DE/DX = 0.0 ! ! A14 A(1,5,12) 119.2364 -DE/DX = 0.0 ! ! A15 A(11,5,12) 116.8223 -DE/DX = 0.0 ! ! A16 A(4,12,5) 123.305 -DE/DX = 0.0 ! ! A17 A(4,12,10) 118.3476 -DE/DX = 0.0 ! ! A18 A(5,12,10) 118.3474 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(5,1,2,7) 179.9997 -DE/DX = 0.0 ! ! D3 D(6,1,2,3) 180.0001 -DE/DX = 0.0 ! ! D4 D(6,1,2,7) -0.0002 -DE/DX = 0.0 ! ! D5 D(2,1,5,11) 179.9999 -DE/DX = 0.0 ! ! D6 D(2,1,5,12) 0.0005 -DE/DX = 0.0 ! ! D7 D(6,1,5,11) -0.0002 -DE/DX = 0.0 ! ! D8 D(6,1,5,12) 180.0003 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.0003 -DE/DX = 0.0 ! ! D10 D(1,2,3,8) -180.0002 -DE/DX = 0.0 ! ! D11 D(7,2,3,4) 180.0 -DE/DX = 0.0 ! ! D12 D(7,2,3,8) 0.0001 -DE/DX = 0.0 ! ! D13 D(2,3,4,9) 180.0 -DE/DX = 0.0 ! ! D14 D(2,3,4,12) 0.0002 -DE/DX = 0.0 ! ! D15 D(8,3,4,9) -0.0001 -DE/DX = 0.0 ! ! D16 D(8,3,4,12) 180.0001 -DE/DX = 0.0 ! ! D17 D(3,4,12,5) 0.0002 -DE/DX = 0.0 ! ! D18 D(3,4,12,10) -180.0001 -DE/DX = 0.0 ! ! D19 D(9,4,12,5) 180.0004 -DE/DX = 0.0 ! ! D20 D(9,4,12,10) 0.0001 -DE/DX = 0.0 ! ! D21 D(1,5,12,4) -0.0006 -DE/DX = 0.0 ! ! D22 D(1,5,12,10) -180.0003 -DE/DX = 0.0 ! ! D23 D(11,5,12,4) -180.0001 -DE/DX = 0.0 ! ! D24 D(11,5,12,10) 0.0002 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-CX1-14-33-2\Freq\RB3LYP\6-31G(d,p)\C5H6N1(1+)\SCAN-USER-1\19- Nov-2012\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-3 1G(d,p) Freq\\Pyridinium opt+freq\\1,1\C,-0.3576340052,0.0016075084,0. 0000490225\C,1.0410967728,0.002290086,0.0004905048\C,1.7411753799,1.21 32096586,-0.0000527716\C,1.030805625,2.400806834,-0.0010336235\C,-1.03 08148356,1.2106688491,-0.0009264271\H,-0.9229183628,-0.9227832342,0.00 04562386\H,1.5836665594,-0.9375877825,0.0012605824\H,2.8243660411,1.24 04621951,0.0002752404\H,1.4915650589,3.3811674322,-0.0015076649\H,-0.8 294444911,3.2425407397,-0.0021581377\H,-2.1102016333,1.3019368953,-0.0 013260248\N,-0.321050549,2.3618758183,-0.0014379391\\Version=EM64L-G09 RevC.01\State=1-A\HF=-248.6680609\RMSD=3.484e-09\RMSF=2.078e-06\ZeroPo int=0.1030848\Thermal=0.1074573\Dipole=-0.3682782,0.6379608,-0.0005198 \DipoleDeriv=-0.3352132,0.1085316,-0.0001608,0.3087175,0.0647131,0.000 0305,-0.0002891,-0.0000322,-0.0406921,0.2729601,-0.0232246,0.0000879,- 0.0232285,0.2997904,-0.0001741,0.0000894,-0.0001744,0.0370539,0.145392 3,0.031175,0.00004,-0.1690078,-0.4158998,0.0001855,0.0001662,0.0002474 ,-0.0406929,0.0749547,-0.2971967,0.0001885,0.1098119,0.340017,-0.00013 03,-0.0000712,-0.0002576,0.0803584,0.192578,0.041887,0.0000075,-0.3651 158,0.2223835,-0.0002051,0.0002692,-0.0000786,0.080355,0.0901399,-0.00 6772,-0.0000115,-0.0047442,0.1079747,0.0000188,-0.000012,0.0000184,0.1 401924,0.0969844,0.0088384,-0.000015,0.0088389,0.0867758,0.0000278,-0. 0000154,0.0000288,0.126776,0.098527,-0.0095873,-0.0000073,-0.0116164,0 .0995871,0.0000221,-0.0000056,0.0000226,0.1401926,0.1119396,0.0351219, -0.0000352,0.014583,0.1061049,0.0000345,-0.0000228,0.0000399,0.1528113 ,0.2430327,-0.0818959,0.0000285,-0.0818963,0.3376204,-0.0000383,0.0000 291,-0.0000388,0.3180643,0.12909,0.0046786,-0.0000101,0.0252187,0.0889 546,0.0000486,-0.0000254,0.0000423,0.1528121,-0.1203855,0.1884441,-0.0 001126,0.1884389,-0.3380219,0.0001799,-0.0001124,0.0001822,-0.147231\P olar=64.0005684,0.9060379,62.954151,0.0132736,-0.0268119,20.2268195\PG =C01 [X(C5H6N1)]\NImag=0\\0.69912215,0.03800308,0.76360972,0.00015366, -0.00038591,0.13482662,-0.34513904,-0.02899464,-0.00007011,0.69411036, 0.02846234,-0.13485286,0.00005348,-0.03736371,0.73727740,-0.00010676,0 .00003540,-0.06467130,0.00019639,-0.00038394,0.15035422,-0.02034237,-0 .03560742,0.00001412,-0.18767603,-0.11993318,0.00003672,0.78039795,-0. 06086482,0.03536912,-0.00003776,-0.06247658,-0.29232574,0.00012401,-0. 00892128,0.68233413,0.00003021,-0.00002985,0.00614937,0.00000024,0.000 10585,-0.06467050,0.00021161,-0.00035002,0.13482647,-0.04676577,0.0381 3095,-0.00003665,0.07018019,0.02152459,0.00000668,-0.19200721,0.068053 53,-0.00008339,0.68686257,0.01491293,-0.01272126,0.00000825,-0.0147841 4,-0.05475227,0.00003399,0.12610260,-0.31073116,0.00019557,0.02522124, 0.81558082,-0.00002204,0.00001565,-0.00711917,0.00002977,0.00004530,0. 00602067,-0.00012022,0.00017712,-0.06616243,0.00015607,-0.00041698,0.1 4585661,-0.19695990,0.12896584,-0.00012262,-0.02058901,0.03763365,-0.0 0003220,0.00173603,-0.01309607,0.00001112,-0.04726922,-0.02995087,0.00 000141,0.80523390,0.07091744,-0.30578770,0.00017343,0.07394246,0.03601 702,0.00000435,0.01012164,-0.06122313,0.00003750,-0.09029129,0.0221691 8,-0.00003684,-0.04314892,0.69720649,-0.00008572,0.00019200,-0.0661615 3,-0.00005546,-0.00000722,0.00602073,-0.00000365,0.00003033,-0.0071191 1,0.00003966,-0.00001797,0.00897963,0.00023487,-0.00036351,0.14585603, -0.13909773,-0.13172752,0.00005211,-0.01044651,-0.02724088,0.00001263, -0.00544663,0.00119604,-0.00000474,-0.00135536,0.00078509,-0.00000072, 0.01292351,0.01492911,-0.00000579,0.14233299,-0.13010060,-0.27525662,0 .00010822,0.00251388,0.00722941,-0.00000109,0.00147311,0.00102428,0.00 000436,0.00084765,0.00034883,-0.00000037,-0.01555361,-0.01702188,0.000 00672,0.13785945,0.28566504,0.00005110,0.00010775,-0.03954800,-0.00000 627,-0.00001046,0.00426343,-0.00000492,0.00000429,0.00717105,-0.000000 72,-0.00000039,-0.00065103,0.00001348,0.00001628,0.00125742,-0.0000511 1,-0.00012011,0.02737620,-0.01003615,0.02715449,-0.00002267,-0.1334584 1,0.12556445,-0.00010735,0.01296575,-0.01597663,0.00001200,-0.00149004 ,-0.00396482,-0.00000059,-0.00598558,-0.00028662,-0.00000433,0.0011801 6,-0.00004643,0.00000163,0.13634094,-0.00269339,0.00651060,-0.00000047 ,0.12556455,-0.27848461,0.00018706,0.01387116,-0.01649100,0.00001939,- 0.00288271,-0.00353039,0.00000653,-0.00136871,0.00096512,0.00000419,0. 00004245,0.00057410,-0.00000281,-0.13238890,0.28924899,-0.00000359,0.0 0000893,0.00709877,-0.00010750,0.00018719,-0.04684721,-0.00000690,0.00 000989,0.00709881,-0.00000125,0.00000613,0.00822140,-0.00000361,0.0000 0458,0.00822123,0.00000156,-0.00000282,-0.00385456,0.00011857,-0.00020 806,0.02799998,0.00056194,-0.00199669,-0.00000085,-0.00789932,0.001042 98,-0.00000452,-0.35459300,-0.00565692,-0.00009686,-0.00980356,-0.0024 2921,-0.00000197,0.00062971,-0.00029870,0.00000059,-0.00030168,0.00023 796,-0.00000018,0.00072393,0.00021702,0.00000132,0.36922315,-0.0022737 5,-0.00498421,0.00000697,-0.02871169,0.00468246,-0.00000941,-0.0072841 3,-0.05976140,0.00001049,0.02805372,0.00570496,0.00000611,-0.00036128, -0.00163622,0.00000051,-0.00131017,0.00031750,-0.00000075,0.00030595,0 .00103032,-0.00000300,0.00683540,0.05877493,-0.00000065,0.00000705,0.0 0717118,0.00001429,0.00000006,0.00426344,-0.00009577,0.00001101,-0.039 54797,-0.00002137,-0.00000359,0.00125741,0.00000064,0.00000051,-0.0006 5103,0.00000080,-0.00000026,-0.00021462,0.00000127,-0.00000303,-0.0038 5465,0.00010465,-0.00001773,0.02737619,0.00048494,-0.00038590,0.000000 61,-0.00283756,0.00340099,-0.00000545,0.01367273,0.01553440,-0.0000076 4,-0.10922357,-0.10490078,0.00004416,-0.00438421,0.00450141,-0.0000063 6,0.00013371,-0.00009192,0.00000046,0.00064584,0.00082028,-0.00000004, 0.00061071,-0.00023094,0.00000153,0.11976493,0.00113921,-0.00023832,0. 00000009,0.00283994,-0.00291532,0.00000748,-0.01166653,-0.01269999,0.0 0000860,-0.11490479,-0.30889957,0.00013419,0.00161869,0.00234831,0.000 00315,-0.00008083,0.00000354,-0.00000075,-0.00076594,-0.00059547,-0.00 000041,-0.00008766,0.00068606,-0.00000281,0.11865889,0.31467543,-0.000 00040,-0.00000035,-0.00066629,-0.00000505,0.00000771,0.00744843,0.0000 0965,0.00001724,0.00674236,0.00005039,0.00013728,-0.03937272,-0.000004 49,0.00000404,0.00654325,0.00000045,-0.00000075,-0.00113948,0.00000097 ,0.00000010,-0.00085122,0.00000143,-0.00000286,-0.00371103,-0.00004530 ,-0.00014513,0.02595682,-0.00126377,-0.00481980,0.00000045,-0.00128441 ,-0.00102863,0.00000058,-0.00635275,-0.00227061,-0.00000280,-0.0128946 6,0.03276599,-0.00002471,0.01674594,-0.01807210,0.00001692,0.00065541, -0.00081930,0.00000050,0.00001636,0.00006026,0.00000037,-0.00025138,0. 00140580,-0.00000119,0.00061144,-0.00024346,0.00000141,0.16918394,-0.0 0520943,-0.00225827,0.00000430,-0.00102866,-0.00009636,-0.00000093,-0. 00188092,0.00283087,0.00000209,-0.00095513,0.00826052,-0.00000590,0.01 564894,-0.02137994,0.00001813,0.00088214,-0.00059007,0.00000109,0.0000 6025,-0.00005323,-0.00000076,-0.00029565,0.00031671,0.00000015,-0.0010 2665,0.00109486,-0.00000316,-0.16389907,0.35848171,0.00000072,0.000004 39,0.00704547,0.00000061,-0.00000092,-0.00105008,-0.00000307,0.0000019 2,0.00704560,-0.00000338,0.00000480,-0.00053483,-0.00000457,0.00000765 ,-0.00053487,-0.00000058,0.00000056,0.00069670,0.00000037,-0.00000075, -0.00126848,-0.00000012,0.00000068,0.00069670,0.00000192,-0.00000290,- 0.00336826,0.00015022,-0.00026490,0.02316427,-0.00442929,-0.00121271,- 0.00000278,-0.00019310,0.00131278,-0.00000324,0.00026879,0.00126403,-0 .00000051,0.00331492,-0.00282753,0.00000079,-0.35415293,0.02654019,-0. 00011636,0.00052923,-0.00004061,0.00000137,-0.00026149,-0.00024196,0.0 0000034,-0.00003872,0.00001874,0.00000033,-0.00039001,0.00021755,-0.00 000067,0.00042392,-0.00013518,0.00000129,0.36870452,0.02598806,0.00540 221,0.00000907,0.00187381,-0.00555969,0.00000883,-0.00026106,-0.000022 15,-0.00000049,0.00005520,-0.00535094,0.00000759,0.03654445,-0.0639705 3,0.00002718,-0.00018393,0.00076753,-0.00000290,0.00134426,0.00031187, -0.00000031,0.00000766,0.00017597,-0.00000083,-0.00125405,0.00020856,0 .00000031,-0.00091839,0.00128236,-0.00000325,-0.02510192,0.06573623,-0 .00001990,0.00000042,0.00674227,-0.00000359,0.00000862,0.00744854,0.00 000044,-0.00000006,-0.00066633,-0.00000115,0.00000675,0.00654317,-0.00 012300,0.00002406,-0.03937239,0.00000145,-0.00000284,-0.00371110,-0.00 000065,-0.00000081,-0.00085120,0.00000035,-0.00000083,-0.00113948,0.00 000027,0.00000077,0.00131866,0.00000178,-0.00000300,-0.00336815,0.0001 2431,-0.00003323,0.02595665,0.06386499,-0.02750969,0.00003473,-0.05476 717,-0.03337538,0.00000653,-0.04262325,0.08321491,-0.00006922,-0.33954 830,-0.04093049,-0.00006195,-0.20792824,-0.04885461,-0.00001436,-0.001 10710,0.00372042,-0.00000534,-0.00064131,-0.00100005,0.00000072,0.0011 3824,0.00355235,-0.00000452,-0.01908895,0.00327494,-0.00000838,-0.1655 9004,0.15783935,-0.00014343,-0.01377585,-0.03809409,0.00001970,0.78006 698,0.02171892,-0.07479241,0.00006030,-0.03337522,-0.01621946,-0.00000 576,0.03398601,0.03169616,-0.00000349,0.02714705,-0.15607872,0.0000675 9,-0.11693210,-0.28768672,0.00010648,0.00484905,-0.00306166,0.00000874 ,-0.00100005,0.00051370,-0.00000136,0.00242380,-0.00530709,0.00000948, -0.03502572,0.00633190,-0.00001443,0.15783931,-0.34788916,0.00025272,0 .00020664,0.00101857,0.00000015,-0.06183769,0.85147489,0.00000338,0.00 004452,0.00913262,0.00000670,-0.00000567,-0.00858037,-0.00003801,0.000 01203,0.00913268,-0.00010488,0.00004614,-0.06303872,0.00002896,0.00012 794,-0.06303936,-0.00000605,0.00000838,0.00835398,0.00000079,-0.000001 35,-0.00111287,-0.00000385,0.00000980,0.00835385,0.00001584,-0.0000022 8,0.00109947,-0.00014352,0.00025289,-0.02852406,-0.00000486,-0.0000119 8,0.00109934,0.00024551,-0.00048041,0.12712344\\0.00000424,-0.00000087 ,-0.00000033,-0.00000106,0.00000575,-0.00000045,-0.00000108,-0.0000079 6,0.00000031,0.00000053,0.00000199,-0.00000018,-0.00000261,-0.00000356 ,0.00000108,-0.00000084,-0.00000004,-0.00000005,0.00000022,-0.00000100 ,0.00000021,0.00000050,0.00000130,0.,-0.00000031,0.00000028,0.00000016 ,-0.00000075,0.00000097,-0.00000002,0.00000011,0.00000096,-0.00000013, 0.00000106,0.00000218,-0.00000060\\\@ ADAM SMITH SAID, "THE REAL PRICE OF ANYTHING IS THE TOIL AND TROUBLE OF ACQUIRING IT." BUT IN ALL UNDERTAKINGS WITH NATURE WE SHOULD FIRST READ CAREFULLY THE SMALL PRINT IN THE CONTRACT. THIS MIGHT DISCLOSE THAT THE REAL PRICE IS TO BE PAID BY THOSE WHO INHERIT THE DEPLETION AND DESPOILATION THAT FOLLOWS. -- E. R. HARRISON IN "COSMOLOGY" (1980) Job cpu time: 0 days 0 hours 8 minutes 47.3 seconds. File lengths (MBytes): RWF= 25 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 19 15:36:53 2012.