Entering Link 1 = C:\G09W\l1.exe PID= 5640. 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. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision 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: EM64W-G09RevC.01 23-Sep-2011 24-Jan-2013 ****************************************** %chk=H:\homework\lab\3rd year\Computational\Mod 2\pyridinium opt.chk ---------------------------------------- # opt b3lyp/6-31g(d,p) geom=connectivity ---------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----------------------- Pyridinium optimisation ----------------------- Charge = 1 Multiplicity = 1 Symbolic Z-Matrix: C -1.10276 0.21303 0. C 0.2924 0.21303 0. C 0.98994 1.42078 0. C 0.29229 2.62929 -0.0012 C -1.80014 1.42101 -0.00068 H -1.65252 -0.73928 0.00045 H 0.84191 -0.73948 0.00132 H 2.08962 1.42086 0.00063 H 0.84249 3.58144 -0.00126 H -1.65266 3.5815 -0.00263 H -2.89974 1.42119 -0.00086 N -1.10254 2.62921 -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 -1.102757 0.213033 0.000000 2 6 0 0.292403 0.213033 0.000000 3 6 0 0.989941 1.420784 0.000000 4 6 0 0.292287 2.629293 -0.001199 5 6 0 -1.800139 1.421009 -0.000682 6 1 0 -1.652516 -0.739284 0.000450 7 1 0 0.841911 -0.739480 0.001315 8 1 0 2.089621 1.420864 0.000634 9 1 0 0.842487 3.581436 -0.001258 10 1 0 -1.652660 3.581496 -0.002631 11 1 0 -2.899743 1.421192 -0.000862 12 7 0 -1.102538 2.629215 -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=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: 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=27463075. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -248.657086765 A.U. after 14 cycles Convg = 0.4471D-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 -10.40886 Alpha occ. eigenvalues -- -10.40882 -1.18603 -1.02070 -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 -0.07580 -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 0.24951 Alpha virt. eigenvalues -- 0.30663 0.31418 0.33520 0.35296 0.38695 Alpha virt. eigenvalues -- 0.39405 0.39748 0.40152 0.41201 0.43886 Alpha virt. eigenvalues -- 0.45822 0.49215 0.56397 0.58602 0.60678 Alpha virt. eigenvalues -- 0.62069 0.63162 0.64226 0.70249 0.71108 Alpha virt. eigenvalues -- 0.76121 0.78556 0.86969 0.88954 0.94126 Alpha virt. eigenvalues -- 0.95908 1.02174 1.03516 1.06395 1.16718 Alpha virt. eigenvalues -- 1.17453 1.19811 1.20006 1.21924 1.26635 Alpha virt. eigenvalues -- 1.49412 1.51166 1.54312 1.65740 1.66675 Alpha virt. eigenvalues -- 1.70184 1.72647 1.75235 1.76092 1.76142 Alpha virt. eigenvalues -- 1.81171 1.84833 1.85663 2.05455 2.06662 Alpha virt. eigenvalues -- 2.09657 2.11041 2.13006 2.17423 2.18549 Alpha virt. eigenvalues -- 2.18918 2.22818 2.23504 2.24409 2.26368 Alpha virt. eigenvalues -- 2.26378 2.35335 2.36907 2.38616 2.42131 Alpha virt. eigenvalues -- 2.52874 2.57188 2.57294 2.76574 2.79884 Alpha virt. eigenvalues -- 2.85609 2.92757 3.00604 3.01076 3.10897 Alpha virt. eigenvalues -- 3.23412 3.26171 3.68940 3.86599 3.93857 Alpha virt. eigenvalues -- 3.95828 4.11437 4.20738 4.53098 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.781962 0.515780 -0.025554 -0.032350 0.543388 0.381096 2 C 0.515780 4.756283 0.516077 -0.034057 -0.034056 -0.027471 3 C -0.025554 0.516077 4.782203 0.542956 -0.032367 0.004074 4 C -0.032350 -0.034057 0.542956 4.726855 -0.051209 0.000192 5 C 0.543388 -0.034056 -0.032367 -0.051209 4.726804 -0.033131 6 H 0.381096 -0.027471 0.004074 0.000192 -0.033131 0.489744 7 H -0.033240 0.377362 -0.033238 0.004335 0.004337 -0.004622 8 H 0.004071 -0.027463 0.381081 -0.033118 0.000193 -0.000116 9 H 0.000182 0.003351 -0.026212 0.378324 0.002352 0.000007 10 H 0.002662 -0.000014 0.002661 -0.023493 -0.023491 -0.000074 11 H -0.026198 0.003354 0.000181 0.002355 0.378348 -0.003316 12 N -0.012874 -0.040566 -0.012875 0.341341 0.341129 0.003079 7 8 9 10 11 12 1 C -0.033240 0.004071 0.000182 0.002662 -0.026198 -0.012874 2 C 0.377362 -0.027463 0.003351 -0.000014 0.003354 -0.040566 3 C -0.033238 0.381081 -0.026212 0.002661 0.000181 -0.012875 4 C 0.004335 -0.033118 0.378324 -0.023493 0.002355 0.341341 5 C 0.004337 0.000193 0.002352 -0.023491 0.378348 0.341129 6 H -0.004622 -0.000116 0.000007 -0.000074 -0.003316 0.003079 7 H 0.498775 -0.004620 -0.000108 0.000009 -0.000108 -0.000020 8 H -0.004620 0.489731 -0.003311 -0.000074 0.000007 0.003076 9 H -0.000108 -0.003311 0.470110 -0.003008 -0.000087 -0.035933 10 H 0.000009 -0.000074 -0.003008 0.352678 -0.003009 0.332707 11 H -0.000108 0.000007 -0.000087 -0.003009 0.470176 -0.035965 12 N -0.000020 0.003076 -0.035933 0.332707 -0.035965 6.629243 Mulliken atomic charges: 1 1 C -0.098925 2 C -0.008580 3 C -0.098986 4 C 0.177869 5 C 0.177703 6 H 0.190538 7 H 0.191136 8 H 0.190544 9 H 0.214333 10 H 0.362445 11 H 0.214263 12 N -0.512341 Sum of Mulliken atomic charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.091614 2 C 0.182556 3 C 0.091557 4 C 0.392203 5 C 0.391966 12 N -0.149896 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= 1.9015 Y= -0.0023 Z= 0.0005 Tot= 1.9015 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.9482 YY= -20.0929 ZZ= -35.7729 XY= -0.0037 XZ= -0.0017 YZ= -0.0008 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.9898 YY= 3.8451 ZZ= -11.8349 XY= -0.0037 XZ= -0.0017 YZ= -0.0008 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 15.6122 YYY= -0.0145 ZZZ= 0.0001 XYY= 2.7452 XXY= -0.0023 XXZ= -0.0009 XZZ= 1.4823 YZZ= -0.0013 YYZ= 0.0061 XYZ= 0.0017 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -169.6494 YYYY= -204.1052 ZZZZ= -34.5741 XXXY= -0.0204 XXXZ= -0.0191 YYYX= -0.0107 YYYZ= -0.0067 ZZZX= -0.0015 ZZZY= -0.0007 XXYY= -67.3040 XXZZ= -53.7680 YYZZ= -55.0838 XXYZ= -0.0024 YYXZ= 0.0006 ZZXY= -0.0033 N-N= 2.127650094204D+02 E-N=-9.918648207093D+02 KE= 2.457120592631D+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 -0.007312548 0.000212055 -0.000025640 2 6 0.004302955 -0.007906974 0.000136083 3 6 0.003464126 0.006943003 -0.000060937 4 6 -0.015920579 0.001227257 0.000034253 5 6 0.006767686 0.014789329 -0.000074753 6 1 0.002429763 0.010834614 0.000001839 7 1 -0.004735903 0.008251334 -0.000055710 8 1 -0.010643005 0.003309674 -0.000009997 9 1 -0.012912855 -0.005334846 -0.000022581 10 1 0.027882474 -0.048218941 0.000055632 11 1 0.011034267 0.008473408 0.000001728 12 7 -0.004356380 0.007420087 0.000020082 ------------------------------------------------------------------- Cartesian Forces: Max 0.048218941 RMS 0.011325508 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.055700100 RMS 0.011839846 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=-2.02389487D-02 EMin= 1.75816254D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05323580 RMS(Int)= 0.00102933 Iteration 2 RMS(Cart)= 0.00120484 RMS(Int)= 0.00013319 Iteration 3 RMS(Cart)= 0.00000062 RMS(Int)= 0.00013318 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63647 0.00074 0.00000 0.00539 0.00518 2.64165 R2 2.63584 -0.01233 0.00000 -0.02539 -0.02539 2.61045 R3 2.07796 -0.01060 0.00000 -0.02965 -0.02965 2.04832 R4 2.63562 0.00097 0.00000 0.00585 0.00564 2.64127 R5 2.07805 -0.00951 0.00000 -0.02662 -0.02662 2.05143 R6 2.63697 -0.01267 0.00000 -0.02618 -0.02617 2.61080 R7 2.07809 -0.01064 0.00000 -0.02978 -0.02978 2.04832 R8 2.07809 -0.01108 0.00000 -0.03100 -0.03100 2.04709 R9 2.63584 -0.03718 0.00000 -0.08051 -0.08029 2.55554 R10 2.07795 -0.01103 0.00000 -0.03086 -0.03086 2.04709 R11 2.63643 -0.03722 0.00000 -0.08067 -0.08046 2.55597 R12 2.07825 -0.05570 0.00000 -0.15588 -0.15588 1.92237 A1 2.09437 -0.00456 0.00000 -0.01105 -0.01125 2.08311 A2 2.09435 0.00572 0.00000 0.02462 0.02472 2.11907 A3 2.09447 -0.00116 0.00000 -0.01357 -0.01347 2.08100 A4 2.09455 -0.00545 0.00000 -0.00688 -0.00731 2.08724 A5 2.09406 0.00275 0.00000 0.00356 0.00377 2.09783 A6 2.09458 0.00270 0.00000 0.00332 0.00353 2.09811 A7 2.09429 -0.00453 0.00000 -0.01099 -0.01120 2.08310 A8 2.09462 0.00570 0.00000 0.02458 0.02468 2.11930 A9 2.09427 -0.00117 0.00000 -0.01359 -0.01349 2.08079 A10 2.09407 0.00906 0.00000 0.05394 0.05383 2.14790 A11 2.09429 -0.00043 0.00000 -0.00975 -0.00953 2.08476 A12 2.09483 -0.00863 0.00000 -0.04419 -0.04430 2.05053 A13 2.09453 0.00905 0.00000 0.05380 0.05369 2.14823 A14 2.09440 -0.00049 0.00000 -0.00989 -0.00968 2.08472 A15 2.09426 -0.00856 0.00000 -0.04391 -0.04402 2.05024 A16 2.09448 0.01546 0.00000 0.04856 0.04897 2.14344 A17 2.09459 -0.00776 0.00000 -0.02441 -0.02462 2.06997 A18 2.09411 -0.00771 0.00000 -0.02414 -0.02435 2.06977 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 -0.00010 -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 -3.14152 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 0.00047 -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 0.055700 0.000450 NO RMS Force 0.011840 0.000300 NO Maximum Displacement 0.227966 0.001800 NO RMS Displacement 0.053365 0.001200 NO Predicted change in Energy=-1.071877D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.106139 0.219046 0.000043 2 6 0 0.291752 0.213986 0.000349 3 6 0 0.986319 1.426890 -0.000040 4 6 0 0.277861 2.612994 -0.001077 5 6 0 -1.778933 1.425527 -0.000848 6 1 0 -1.674440 -0.703950 0.000421 7 1 0 0.834366 -0.726244 0.001279 8 1 0 2.069804 1.457713 0.000345 9 1 0 0.754175 3.585933 -0.001404 10 1 0 -1.582750 3.460861 -0.002321 11 1 0 -2.859647 1.499927 -0.001172 12 7 0 -1.074070 2.579903 -0.001487 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397901 0.000000 3 C 2.416044 1.397699 0.000000 4 C 2.765220 2.399049 1.381577 0.000000 5 C 1.381393 2.399077 2.765252 2.374969 0.000000 6 H 1.083922 2.169912 3.408830 3.848843 2.132039 7 H 2.158504 1.085570 2.158490 3.385294 3.385182 8 H 3.408945 2.169867 1.083923 2.132073 3.848871 9 H 3.846648 3.403508 2.171487 1.083276 3.329263 10 H 3.276664 3.749129 3.276761 2.044689 2.044768 11 H 2.171508 3.403670 3.846660 3.329095 1.083273 12 N 2.361075 2.731857 2.361068 1.352335 1.352560 6 7 8 9 10 6 H 0.000000 7 H 2.508906 0.000000 8 H 4.323441 2.509178 0.000000 9 H 4.929632 4.312923 2.502040 0.000000 10 H 4.165821 4.834699 4.165785 2.340270 0.000000 11 H 2.502357 4.312955 4.929632 4.172665 2.340028 12 N 3.338284 3.817427 3.338151 2.086762 1.017272 11 12 11 H 0.000000 12 N 2.086777 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 -0.715099 1.208111 0.000008 2 6 0 -1.418477 0.000061 -0.000107 3 6 0 -0.715404 -1.207933 0.000058 4 6 0 0.666022 -1.187499 -0.000022 5 6 0 0.666140 1.187470 0.000077 6 1 0 -1.230247 2.161793 -0.000024 7 1 0 -2.504047 0.000303 0.000069 8 1 0 -1.230493 -2.161648 0.000138 9 1 0 1.270418 -2.086494 0.000120 10 1 0 2.330652 -0.000165 -0.000176 11 1 0 1.270967 2.086171 0.000123 12 7 0 1.313379 -0.000174 -0.000047 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8049924 5.6577391 2.8652100 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 216.1030307179 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=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=27462199. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -248.667992821 A.U. after 13 cycles Convg = 0.1632D-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 0.000329370 -0.002999136 -0.000007494 2 6 -0.000335572 0.000387094 0.000038307 3 6 0.002434753 -0.001607437 -0.000016411 4 6 0.000520835 0.001839476 0.000012377 5 6 -0.001840717 0.000674912 -0.000017755 6 1 0.000121583 0.000143673 0.000004327 7 1 -0.000146799 0.000277031 -0.000014482 8 1 -0.000184706 -0.000050260 0.000000687 9 1 -0.001474148 0.000726419 -0.000008919 10 1 0.000188009 -0.000307765 0.000005963 11 1 0.000107549 0.001614087 -0.000000644 12 7 0.000279842 -0.000698093 0.000004045 ------------------------------------------------------------------- Cartesian Forces: Max 0.002999136 RMS 0.000936344 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002262393 RMS 0.000764190 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 7.2484D-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 0.15725 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16042 Eigenvalues --- 0.21803 0.22000 0.22035 0.33712 0.33717 Eigenvalues --- 0.33718 0.33725 0.33725 0.34699 0.41858 Eigenvalues --- 0.42089 0.46307 0.46454 0.46467 0.48210 RFO step: Lambda=-1.21491884D-04 EMin= 1.75816234D-02 Quartic linear search produced a step of 0.02043. Iteration 1 RMS(Cart)= 0.00530746 RMS(Int)= 0.00003082 Iteration 2 RMS(Cart)= 0.00003207 RMS(Int)= 0.00000300 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000300 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64165 0.00099 0.00011 0.00220 0.00230 2.64395 R2 2.61045 0.00226 -0.00052 0.00545 0.00493 2.61538 R3 2.04832 -0.00019 -0.00061 0.00004 -0.00056 2.04775 R4 2.64127 0.00109 0.00012 0.00240 0.00251 2.64378 R5 2.05143 -0.00031 -0.00054 -0.00040 -0.00095 2.05048 R6 2.61080 0.00217 -0.00053 0.00527 0.00474 2.61554 R7 2.04832 -0.00019 -0.00061 0.00005 -0.00056 2.04776 R8 2.04709 0.00000 -0.00063 0.00065 0.00001 2.04711 R9 2.55554 -0.00017 -0.00164 0.00105 -0.00059 2.55495 R10 2.04709 0.00000 -0.00063 0.00064 0.00001 2.04710 R11 2.55597 -0.00028 -0.00164 0.00080 -0.00084 2.55513 R12 1.92237 -0.00036 -0.00318 0.00210 -0.00109 1.92128 A1 2.08311 -0.00085 -0.00023 -0.00341 -0.00365 2.07947 A2 2.11907 0.00040 0.00051 0.00103 0.00154 2.12061 A3 2.08100 0.00045 -0.00028 0.00238 0.00211 2.08311 A4 2.08724 0.00107 -0.00015 0.00566 0.00550 2.09275 A5 2.09783 -0.00052 0.00008 -0.00276 -0.00268 2.09515 A6 2.09811 -0.00055 0.00007 -0.00290 -0.00283 2.09529 A7 2.08310 -0.00085 -0.00023 -0.00343 -0.00366 2.07944 A8 2.11930 0.00038 0.00050 0.00093 0.00144 2.12074 A9 2.08079 0.00047 -0.00028 0.00250 0.00223 2.08301 A10 2.14790 0.00191 0.00110 0.01052 0.01162 2.15951 A11 2.08476 -0.00045 -0.00019 -0.00213 -0.00232 2.08244 A12 2.05053 -0.00146 -0.00091 -0.00839 -0.00930 2.04123 A13 2.14823 0.00188 0.00110 0.01035 0.01145 2.15968 A14 2.08472 -0.00045 -0.00020 -0.00212 -0.00232 2.08240 A15 2.05024 -0.00143 -0.00090 -0.00823 -0.00913 2.04111 A16 2.14344 0.00153 0.00100 0.00543 0.00644 2.14988 A17 2.06997 -0.00077 -0.00050 -0.00277 -0.00327 2.06670 A18 2.06977 -0.00076 -0.00050 -0.00266 -0.00317 2.06660 D1 0.00017 0.00000 -0.00001 -0.00019 -0.00020 -0.00003 D2 3.14135 0.00001 0.00001 0.00029 0.00031 -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 3.14156 D9 -0.00030 0.00001 0.00001 0.00036 0.00037 0.00008 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 -3.14152 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 0.00003 -0.00007 Item Value Threshold Converged? Maximum Force 0.002262 0.000450 NO RMS Force 0.000764 0.000300 NO Maximum Displacement 0.023348 0.001800 NO RMS Displacement 0.005305 0.001200 NO Predicted change in Energy=-6.821540D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.107380 0.215168 0.000059 2 6 0 0.291738 0.213941 0.000532 3 6 0 0.990314 1.426073 -0.000059 4 6 0 0.279501 2.613689 -0.001018 5 6 0 -1.780350 1.424537 -0.000956 6 1 0 -1.674412 -0.708259 0.000448 7 1 0 0.834161 -0.725820 0.001273 8 1 0 2.073541 1.455450 0.000226 9 1 0 0.743605 3.592520 -0.001506 10 1 0 -1.580347 3.456746 -0.002149 11 1 0 -2.860069 1.512282 -0.001351 12 7 0 -1.072004 2.576258 -0.001409 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399118 0.000000 3 C 2.422109 1.399026 0.000000 4 C 2.770621 2.399780 1.384084 0.000000 5 C 1.384002 2.399810 2.770665 2.378460 0.000000 6 H 1.083625 2.171680 3.414109 3.853974 2.135425 7 H 2.157555 1.085069 2.157552 3.385258 3.385219 8 H 3.414170 2.171675 1.083625 2.135439 3.854015 9 H 3.851318 3.408663 2.180449 1.083283 3.327236 10 H 3.275902 3.744395 3.275964 2.042004 2.042028 11 H 2.180465 3.408750 3.851349 3.327161 1.083279 12 N 2.361355 2.727698 2.361373 1.352023 1.352116 6 7 8 9 10 6 H 0.000000 7 H 2.508635 0.000000 8 H 4.327677 2.508785 0.000000 9 H 4.933914 4.319290 2.517102 0.000000 10 H 4.166068 4.829464 4.166064 2.327915 0.000000 11 H 2.517258 4.319311 4.933938 4.160992 2.327795 12 N 3.339304 3.812767 3.339262 2.080678 1.016697 11 12 11 H 0.000000 12 N 2.080678 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 -0.716177 1.211360 0.000004 2 6 0 -1.417244 0.000561 0.000028 3 6 0 -0.717242 -1.210749 -0.000018 4 6 0 0.666679 -1.189484 0.000005 5 6 0 0.667644 1.188975 -0.000029 6 1 0 -1.232021 2.164328 -0.000011 7 1 0 -2.502313 0.001088 -0.000001 8 1 0 -1.233765 -2.163349 -0.000061 9 1 0 1.281991 -2.081052 -0.000010 10 1 0 2.327150 -0.000949 0.000004 11 1 0 1.283822 2.079940 -0.000022 12 7 0 1.310453 -0.000568 0.000023 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7886987 5.6586590 2.8614701 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 215.9779297482 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=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=27462199. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -248.668069313 A.U. after 10 cycles Convg = 0.8653D-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 0.000199661 -0.000081381 -0.000001019 2 6 -0.000486373 0.000755542 -0.000008605 3 6 -0.000032993 -0.000134260 0.000003484 4 6 0.000780016 -0.000013126 -0.000000762 5 6 -0.000366760 -0.000597730 0.000009247 6 1 0.000095249 -0.000002759 0.000000432 7 1 0.000047764 -0.000072589 0.000002591 8 1 -0.000045349 -0.000092492 0.000001037 9 1 -0.000292335 0.000116214 0.000000503 10 1 -0.000069542 0.000130665 0.000001062 11 1 0.000043198 0.000298856 -0.000001971 12 7 0.000127463 -0.000306939 -0.000005999 ------------------------------------------------------------------- Cartesian Forces: Max 0.000780016 RMS 0.000254044 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000494681 RMS 0.000170240 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= -7.65D-05 DEPred=-6.82D-05 R= 1.12D+00 SS= 1.41D+00 RLast= 2.56D-02 DXNew= 8.4853D-01 7.6950D-02 Trust test= 1.12D+00 RLast= 2.56D-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 0.13122 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16168 Eigenvalues --- 0.20285 0.22000 0.22038 0.33703 0.33718 Eigenvalues --- 0.33722 0.33725 0.33759 0.35058 0.42115 Eigenvalues --- 0.43685 0.46447 0.46467 0.46867 0.50615 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-3.66458265D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.17771 -0.17771 Iteration 1 RMS(Cart)= 0.00141747 RMS(Int)= 0.00000211 Iteration 2 RMS(Cart)= 0.00000238 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 2.64395 -0.00026 0.00041 -0.00103 -0.00063 2.64332 R2 2.61538 -0.00020 0.00088 -0.00118 -0.00031 2.61508 R3 2.04775 -0.00005 -0.00010 -0.00010 -0.00020 2.04756 R4 2.64378 -0.00022 0.00045 -0.00095 -0.00050 2.64328 R5 2.05048 0.00009 -0.00017 0.00042 0.00025 2.05074 R6 2.61554 -0.00024 0.00084 -0.00126 -0.00042 2.61512 R7 2.04776 -0.00005 -0.00010 -0.00010 -0.00020 2.04755 R8 2.04711 -0.00002 0.00000 -0.00008 -0.00008 2.04703 R9 2.55495 0.00024 -0.00010 0.00071 0.00060 2.55555 R10 2.04710 -0.00002 0.00000 -0.00008 -0.00007 2.04703 R11 2.55513 0.00020 -0.00015 0.00063 0.00048 2.55561 R12 1.92128 0.00015 -0.00019 0.00061 0.00042 1.92170 A1 2.07947 -0.00015 -0.00065 -0.00043 -0.00108 2.07839 A2 2.12061 -0.00001 0.00027 -0.00038 -0.00010 2.12051 A3 2.08311 0.00016 0.00037 0.00081 0.00118 2.08430 A4 2.09275 0.00049 0.00098 0.00163 0.00261 2.09535 A5 2.09515 -0.00024 -0.00048 -0.00079 -0.00126 2.09389 A6 2.09529 -0.00025 -0.00050 -0.00084 -0.00134 2.09394 A7 2.07944 -0.00015 -0.00065 -0.00041 -0.00106 2.07837 A8 2.12074 -0.00002 0.00026 -0.00044 -0.00018 2.12055 A9 2.08301 0.00017 0.00040 0.00085 0.00124 2.08426 A10 2.15951 0.00045 0.00206 0.00140 0.00347 2.16298 A11 2.08244 -0.00026 -0.00041 -0.00096 -0.00137 2.08107 A12 2.04123 -0.00019 -0.00165 -0.00044 -0.00209 2.03914 A13 2.15968 0.00044 0.00203 0.00132 0.00336 2.16303 A14 2.08240 -0.00026 -0.00041 -0.00094 -0.00135 2.08105 A15 2.04111 -0.00018 -0.00162 -0.00038 -0.00200 2.03910 A16 2.14988 0.00032 0.00114 0.00112 0.00226 2.15214 A17 2.06670 -0.00017 -0.00058 -0.00059 -0.00117 2.06553 A18 2.06660 -0.00016 -0.00056 -0.00053 -0.00109 2.06551 D1 -0.00003 0.00000 -0.00004 0.00008 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 3.14156 0.00000 -0.00003 0.00008 0.00005 -3.14157 D9 0.00008 0.00000 0.00007 -0.00018 -0.00012 -0.00004 D10 -3.14153 0.00000 0.00004 -0.00014 -0.00010 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 0.00011 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 0.00009 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 -0.00006 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 0.000495 0.000450 NO RMS Force 0.000170 0.000300 YES Maximum Displacement 0.004784 0.001800 NO RMS Displacement 0.001417 0.001200 NO Predicted change in Energy=-4.518577D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.107810 0.214614 0.000043 2 6 0 0.290977 0.215212 0.000472 3 6 0 0.991001 1.426203 -0.000050 4 6 0 0.280587 2.613801 -0.001042 5 6 0 -1.780971 1.423690 -0.000913 6 1 0 -1.673488 -0.709520 0.000456 7 1 0 0.833506 -0.724643 0.001259 8 1 0 2.074164 1.453968 0.000295 9 1 0 0.741512 3.594086 -0.001505 10 1 0 -1.579616 3.455530 -0.002166 11 1 0 -2.860371 1.514814 -0.001309 12 7 0 -1.071193 2.574831 -0.001452 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398787 0.000000 3 C 2.423418 1.398761 0.000000 4 C 2.771957 2.398613 1.383864 0.000000 5 C 1.383840 2.398623 2.771973 2.380417 0.000000 6 H 1.083520 2.171232 3.414793 3.855240 2.135916 7 H 2.156598 1.085203 2.156605 3.383924 3.383908 8 H 3.414814 2.171238 1.083519 2.135916 3.855255 9 H 3.852379 3.408780 2.182193 1.083241 3.327693 10 H 3.275079 3.741495 3.275094 2.041779 2.041793 11 H 2.182199 3.408807 3.852391 3.327670 1.083239 12 N 2.360501 2.724575 2.360506 1.352341 1.352372 6 7 8 9 10 6 H 0.000000 7 H 2.507040 0.000000 8 H 4.327306 2.507106 0.000000 9 H 4.934901 4.319710 2.521125 0.000000 10 H 4.166108 4.826699 4.166097 2.325259 0.000000 11 H 2.521181 4.319711 4.934911 4.158958 2.325234 12 N 3.339120 3.809779 3.339103 2.079611 1.016920 11 12 11 H 0.000000 12 N 2.079614 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 -0.716610 1.211783 -0.000005 2 6 0 -1.415548 0.000135 -0.000015 3 6 0 -0.716873 -1.211635 0.000011 4 6 0 0.666826 -1.190268 -0.000004 5 6 0 0.667060 1.190149 0.000018 6 1 0 -1.234046 2.163768 0.000001 7 1 0 -2.500752 0.000274 0.000005 8 1 0 -1.234458 -2.163538 0.000032 9 1 0 1.285270 -2.079615 0.000010 10 1 0 2.325947 -0.000235 -0.000008 11 1 0 1.285721 2.079343 0.000020 12 7 0 1.309027 -0.000140 -0.000013 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7831471 5.6655872 2.8618818 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 215.9891422912 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=27462199. SCF Done: E(RB3LYP) = -248.668073955 A.U. after 7 cycles Convg = 0.9510D-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 0.000001001 0.000053208 0.000001050 2 6 -0.000023372 0.000017395 0.000004372 3 6 -0.000048922 0.000048192 -0.000002283 4 6 0.000065141 -0.000059980 0.000001096 5 6 0.000024391 -0.000059326 -0.000005463 6 1 0.000038087 -0.000039855 0.000000023 7 1 0.000015735 -0.000022969 -0.000001642 8 1 0.000015670 -0.000056538 -0.000000221 9 1 -0.000019345 0.000010340 -0.000000809 10 1 0.000021879 -0.000036036 -0.000000251 11 1 -0.000000144 0.000018273 0.000000744 12 7 -0.000090121 0.000127296 0.000003384 ------------------------------------------------------------------- Cartesian Forces: Max 0.000127296 RMS 0.000038944 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000064716 RMS 0.000023175 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= -4.64D-06 DEPred=-4.52D-06 R= 1.03D+00 SS= 1.41D+00 RLast= 7.78D-03 DXNew= 8.4853D-01 2.3338D-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 0.12027 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16444 Eigenvalues --- 0.21243 0.22000 0.22135 0.33714 0.33721 Eigenvalues --- 0.33723 0.33750 0.33794 0.34758 0.42125 Eigenvalues --- 0.42477 0.46440 0.46467 0.46594 0.51733 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-6.17446732D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.03320 -0.03544 0.00224 Iteration 1 RMS(Cart)= 0.00017573 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 -0.00009 -0.00012 2.64321 R2 2.61508 0.00001 -0.00002 0.00004 0.00002 2.61510 R3 2.04756 0.00001 -0.00001 0.00004 0.00004 2.04759 R4 2.64328 -0.00004 -0.00002 -0.00007 -0.00009 2.64319 R5 2.05074 0.00003 0.00001 0.00007 0.00009 2.05082 R6 2.61512 -0.00001 -0.00002 0.00002 -0.00001 2.61512 R7 2.04755 0.00001 -0.00001 0.00004 0.00004 2.04759 R8 2.04703 0.00000 0.00000 0.00000 0.00000 2.04703 R9 2.55555 0.00005 0.00002 0.00011 0.00013 2.55568 R10 2.04703 0.00000 0.00000 0.00001 0.00000 2.04703 R11 2.55561 0.00004 0.00002 0.00007 0.00009 2.55570 R12 1.92170 -0.00004 0.00002 -0.00015 -0.00013 1.92157 A1 2.07839 0.00001 -0.00003 0.00004 0.00001 2.07839 A2 2.12051 -0.00006 -0.00001 -0.00036 -0.00036 2.12014 A3 2.08430 0.00005 0.00003 0.00032 0.00036 2.08465 A4 2.09535 0.00001 0.00007 -0.00004 0.00004 2.09539 A5 2.09389 0.00000 -0.00004 0.00003 0.00000 2.09389 A6 2.09394 -0.00001 -0.00004 0.00001 -0.00003 2.09391 A7 2.07837 0.00001 -0.00003 0.00004 0.00002 2.07839 A8 2.12055 -0.00006 -0.00001 -0.00038 -0.00039 2.12016 A9 2.08426 0.00005 0.00004 0.00034 0.00038 2.08464 A10 2.16298 0.00002 0.00009 0.00010 0.00019 2.16317 A11 2.08107 0.00001 -0.00004 0.00007 0.00003 2.08110 A12 2.03914 -0.00003 -0.00005 -0.00018 -0.00022 2.03891 A13 2.16303 0.00001 0.00009 0.00008 0.00016 2.16320 A14 2.08105 0.00001 -0.00004 0.00008 0.00004 2.08109 A15 2.03910 -0.00002 -0.00005 -0.00016 -0.00020 2.03890 A16 2.15214 -0.00005 0.00006 -0.00020 -0.00013 2.15201 A17 2.06553 0.00002 -0.00003 0.00009 0.00006 2.06559 A18 2.06551 0.00002 -0.00003 0.00010 0.00007 2.06558 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 -0.00001 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 -0.00006 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 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.000826 0.001800 YES RMS Displacement 0.000176 0.001200 YES Predicted change in Energy=-6.972574D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3988 -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) 1.3988 -DE/DX = 0.0 ! ! R5 R(2,7) 1.0852 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3839 -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) 1.3523 -DE/DX = 0.0001 ! ! 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) 119.0827 -DE/DX = 0.0 ! ! A2 A(2,1,6) 121.496 -DE/DX = -0.0001 ! ! A3 A(5,1,6) 119.4213 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.0549 -DE/DX = 0.0 ! ! A5 A(1,2,7) 119.9711 -DE/DX = 0.0 ! ! A6 A(3,2,7) 119.974 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.082 -DE/DX = 0.0 ! ! A8 A(2,3,8) 121.4988 -DE/DX = -0.0001 ! ! A9 A(4,3,8) 119.4192 -DE/DX = 0.0001 ! ! A10 A(3,4,9) 123.9297 -DE/DX = 0.0 ! ! A11 A(3,4,12) 119.2363 -DE/DX = 0.0 ! ! A12 A(9,4,12) 116.834 -DE/DX = 0.0 ! ! A13 A(1,5,11) 123.9327 -DE/DX = 0.0 ! ! A14 A(1,5,12) 119.2354 -DE/DX = 0.0 ! ! A15 A(11,5,12) 116.8319 -DE/DX = 0.0 ! ! A16 A(4,12,5) 123.3088 -DE/DX = 0.0 ! ! A17 A(4,12,10) 118.3463 -DE/DX = 0.0 ! ! A18 A(5,12,10) 118.345 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 0.0006 -DE/DX = 0.0 ! ! D2 D(5,1,2,7) -180.0023 -DE/DX = 0.0 ! ! D3 D(6,1,2,3) 180.0015 -DE/DX = 0.0 ! ! D4 D(6,1,2,7) -0.0014 -DE/DX = 0.0 ! ! D5 D(2,1,5,11) -180.0005 -DE/DX = 0.0 ! ! D6 D(2,1,5,12) 0.0021 -DE/DX = 0.0 ! ! D7 D(6,1,5,11) -0.0014 -DE/DX = 0.0 ! ! D8 D(6,1,5,12) 180.0012 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.0024 -DE/DX = 0.0 ! ! D10 D(1,2,3,8) -180.0018 -DE/DX = 0.0 ! ! D11 D(7,2,3,4) 180.0005 -DE/DX = 0.0 ! ! D12 D(7,2,3,8) 0.0012 -DE/DX = 0.0 ! ! D13 D(2,3,4,9) 180.0002 -DE/DX = 0.0 ! ! D14 D(2,3,4,12) 0.0015 -DE/DX = 0.0 ! ! D15 D(8,3,4,9) -0.0004 -DE/DX = 0.0 ! ! D16 D(8,3,4,12) 180.0008 -DE/DX = 0.0 ! ! D17 D(3,4,12,5) 0.0014 -DE/DX = 0.0 ! ! D18 D(3,4,12,10) -180.001 -DE/DX = 0.0 ! ! D19 D(9,4,12,5) 180.0025 -DE/DX = 0.0 ! ! D20 D(9,4,12,10) 0.0001 -DE/DX = 0.0 ! ! D21 D(1,5,12,4) -0.0032 -DE/DX = 0.0 ! ! D22 D(1,5,12,10) -180.0008 -DE/DX = 0.0 ! ! D23 D(11,5,12,4) -180.0007 -DE/DX = 0.0 ! ! D24 D(11,5,12,10) 0.0016 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.107810 0.214614 0.000043 2 6 0 0.290977 0.215212 0.000472 3 6 0 0.991001 1.426203 -0.000050 4 6 0 0.280587 2.613801 -0.001042 5 6 0 -1.780971 1.423690 -0.000913 6 1 0 -1.673488 -0.709520 0.000456 7 1 0 0.833506 -0.724643 0.001259 8 1 0 2.074164 1.453968 0.000295 9 1 0 0.741512 3.594086 -0.001505 10 1 0 -1.579616 3.455530 -0.002166 11 1 0 -2.860371 1.514814 -0.001309 12 7 0 -1.071193 2.574831 -0.001452 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398787 0.000000 3 C 2.423418 1.398761 0.000000 4 C 2.771957 2.398613 1.383864 0.000000 5 C 1.383840 2.398623 2.771973 2.380417 0.000000 6 H 1.083520 2.171232 3.414793 3.855240 2.135916 7 H 2.156598 1.085203 2.156605 3.383924 3.383908 8 H 3.414814 2.171238 1.083519 2.135916 3.855255 9 H 3.852379 3.408780 2.182193 1.083241 3.327693 10 H 3.275079 3.741495 3.275094 2.041779 2.041793 11 H 2.182199 3.408807 3.852391 3.327670 1.083239 12 N 2.360501 2.724575 2.360506 1.352341 1.352372 6 7 8 9 10 6 H 0.000000 7 H 2.507040 0.000000 8 H 4.327306 2.507106 0.000000 9 H 4.934901 4.319710 2.521125 0.000000 10 H 4.166108 4.826699 4.166097 2.325259 0.000000 11 H 2.521181 4.319711 4.934911 4.158958 2.325234 12 N 3.339120 3.809779 3.339103 2.079611 1.016920 11 12 11 H 0.000000 12 N 2.079614 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 -0.716610 1.211783 -0.000005 2 6 0 -1.415548 0.000135 -0.000015 3 6 0 -0.716873 -1.211635 0.000011 4 6 0 0.666826 -1.190268 -0.000004 5 6 0 0.667060 1.190149 0.000018 6 1 0 -1.234046 2.163768 0.000001 7 1 0 -2.500752 0.000274 0.000005 8 1 0 -1.234458 -2.163538 0.000032 9 1 0 1.285270 -2.079615 0.000010 10 1 0 2.325947 -0.000235 -0.000008 11 1 0 1.285721 2.079343 0.000020 12 7 0 1.309027 -0.000140 -0.000013 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7831471 5.6655872 2.8618818 ********************************************************************** 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 -10.45806 -10.45805 -10.41808 -10.40823 Alpha occ. eigenvalues -- -10.40821 -1.21401 -1.02629 -0.99321 -0.86406 Alpha occ. eigenvalues -- -0.85982 -0.79011 -0.70595 -0.69953 -0.66589 Alpha occ. eigenvalues -- -0.65084 -0.64064 -0.57741 -0.57432 -0.50847 Alpha occ. eigenvalues -- -0.47885 Alpha virt. eigenvalues -- -0.25840 -0.22034 -0.12817 -0.07317 -0.05981 Alpha virt. eigenvalues -- -0.04343 -0.03530 -0.00495 0.01202 0.06133 Alpha virt. eigenvalues -- 0.08176 0.09928 0.10519 0.22787 0.25359 Alpha virt. eigenvalues -- 0.31050 0.32158 0.34488 0.36223 0.38381 Alpha virt. eigenvalues -- 0.38783 0.39753 0.40259 0.41020 0.43118 Alpha virt. eigenvalues -- 0.45704 0.49004 0.59052 0.60566 0.61128 Alpha virt. eigenvalues -- 0.62264 0.63204 0.64882 0.70355 0.71890 Alpha virt. eigenvalues -- 0.76126 0.78772 0.86487 0.90184 0.94544 Alpha virt. eigenvalues -- 0.96118 1.01904 1.05306 1.05611 1.17129 Alpha virt. eigenvalues -- 1.17287 1.19577 1.19721 1.22931 1.27448 Alpha virt. eigenvalues -- 1.49187 1.52415 1.55292 1.67951 1.68150 Alpha virt. eigenvalues -- 1.74586 1.75805 1.76372 1.76525 1.77668 Alpha virt. eigenvalues -- 1.81694 1.87605 1.91155 2.06880 2.08227 Alpha virt. eigenvalues -- 2.13626 2.15861 2.16481 2.19605 2.20169 Alpha virt. eigenvalues -- 2.20806 2.22534 2.22918 2.26427 2.26484 Alpha virt. eigenvalues -- 2.27926 2.36167 2.39381 2.39826 2.45312 Alpha virt. eigenvalues -- 2.57583 2.60423 2.61724 2.83166 2.85817 Alpha virt. eigenvalues -- 2.90802 3.03108 3.03178 3.04327 3.17194 Alpha virt. eigenvalues -- 3.28349 3.32199 3.75443 3.86417 3.94838 Alpha virt. eigenvalues -- 3.98241 4.13670 4.22308 4.57602 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.781385 0.514052 -0.018871 -0.035855 0.544360 0.384673 2 C 0.514052 4.757839 0.514071 -0.034410 -0.034409 -0.026767 3 C -0.018871 0.514071 4.781386 0.544338 -0.035856 0.003882 4 C -0.035855 -0.034410 0.544338 4.712268 -0.053546 0.000292 5 C 0.544360 -0.034409 -0.035856 -0.053546 4.712269 -0.034469 6 H 0.384673 -0.026767 0.003882 0.000292 -0.034469 0.487336 7 H -0.034063 0.381155 -0.034062 0.004484 0.004484 -0.004563 8 H 0.003882 -0.026766 0.384673 -0.034469 0.000292 -0.000109 9 H 0.000146 0.003233 -0.024924 0.382042 0.003085 0.000009 10 H 0.003910 -0.000052 0.003910 -0.027776 -0.027775 -0.000105 11 H -0.024922 0.003233 0.000146 0.003086 0.382043 -0.003081 12 N -0.013241 -0.042671 -0.013240 0.360890 0.360875 0.003386 7 8 9 10 11 12 1 C -0.034063 0.003882 0.000146 0.003910 -0.024922 -0.013241 2 C 0.381155 -0.026766 0.003233 -0.000052 0.003233 -0.042671 3 C -0.034062 0.384673 -0.024924 0.003910 0.000146 -0.013240 4 C 0.004484 -0.034469 0.382042 -0.027776 0.003086 0.360890 5 C 0.004484 0.000292 0.003085 -0.027775 0.382043 0.360875 6 H -0.004563 -0.000109 0.000009 -0.000105 -0.003081 0.003386 7 H 0.496697 -0.004562 -0.000107 0.000013 -0.000107 -0.000012 8 H -0.004562 0.487336 -0.003081 -0.000105 0.000009 0.003386 9 H -0.000107 -0.003081 0.473717 -0.004808 -0.000135 -0.040609 10 H 0.000013 -0.000105 -0.004808 0.358385 -0.004808 0.357162 11 H -0.000107 0.000009 -0.000135 -0.004808 0.473718 -0.040610 12 N -0.000012 0.003386 -0.040609 0.357162 -0.040610 6.537151 Mulliken atomic charges: 1 1 C -0.105456 2 C -0.008508 3 C -0.105453 4 C 0.178657 5 C 0.178647 6 H 0.189515 7 H 0.190643 8 H 0.189515 9 H 0.211430 10 H 0.342049 11 H 0.211428 12 N -0.472467 Sum of Mulliken atomic charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.084059 2 C 0.182135 3 C 0.084062 4 C 0.390087 5 C 0.390075 12 N -0.130418 Sum of Mulliken charges with hydrogens summed into heavy atoms = 1.00000 Electronic spatial extent (au): = 433.1657 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.8727 Y= -0.0002 Z= 0.0000 Tot= 1.8727 Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.7625 YY= -20.5248 ZZ= -35.4045 XY= -0.0005 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.4681 YY= 3.7058 ZZ= -11.1739 XY= -0.0005 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 13.2129 YYY= -0.0015 ZZZ= 0.0000 XYY= 2.8394 XXY= -0.0003 XXZ= 0.0001 XZZ= 1.7584 YZZ= -0.0003 YYZ= 0.0003 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -173.6005 YYYY= -204.3919 ZZZZ= -34.0055 XXXY= -0.0027 XXXZ= -0.0004 YYYX= -0.0013 YYYZ= -0.0003 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -64.6983 XXZZ= -51.4852 YYZZ= -53.7606 XXYZ= -0.0001 YYXZ= -0.0001 ZZXY= -0.0004 N-N= 2.159891422912D+02 E-N=-9.985014987766D+02 KE= 2.461911198306D+02 1|1|UNPC-CHWS-LAP84|FOpt|RB3LYP|6-31G(d,p)|C5H6N1(1+)|YC5410|24-Jan-20 13|0||# opt b3lyp/6-31g(d,p) geom=connectivity||Pyridinium optimisatio n||1,1|C,-1.1078097036,0.2146140213,0.000042768|C,0.2909768054,0.21521 17031,0.0004723274|C,0.9910008552,1.4262029111,-0.0000498887|C,0.28058 68509,2.6138013771,-0.0010417909|C,-1.7809712105,1.4236901362,-0.00091 32833|H,-1.673487893,-0.7095197017,0.0004560686|H,0.833506393,-0.72464 34056,0.0012594075|H,2.0741644244,1.4539680331,0.0002945992|H,0.741511 7775,3.594086268,-0.0015045176|H,-1.5796157082,3.4555299574,-0.0021656 317|H,-2.8603709467,1.5148140572,-0.0013094344|N,-1.0711928443,2.57483 06028,-0.0014516241||Version=EM64W-G09RevC.01|State=1-A|HF=-248.668074 |RMSD=9.510e-009|RMSF=3.894e-005|Dipole=-0.3683425,0.6381058,-0.000503 1|Quadrupole=3.4542803,4.8532303,-8.3075105,-1.2111036,0.0045015,-0.00 87307|PG=C01 [X(C5H6N1)]||@ THE WORLD IS NOT A HAMBURGER - YOU CAN'T HAVE IT YOUR WAY. Job cpu time: 0 days 0 hours 3 minutes 17.0 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Jan 24 23:42:46 2013.