Entering Link 1 = C:\G09W\l1.exe PID= 472. 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 20-Nov-2012 ****************************************** %chk=\\ic.ac.uk\homes\km1710\Desktop\3rdyearlabs\Mini Project\KM_PY.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; ---------------------- pyridiuim potimization ---------------------- Charge = 1 Multiplicity = 1 Symbolic Z-Matrix: C -0.42623 -0.11475 0. C 0.96893 -0.11475 0. C 1.66647 1.093 0. C -0.42601 2.30143 -0.00168 C -1.12361 1.09322 -0.00068 H -0.97599 -1.06707 0.00045 H 1.51844 -1.06727 0.00132 H 2.76615 1.09308 0.00063 H 1.51901 3.25365 -0.00126 H -0.97613 3.25371 -0.00263 H -2.22322 1.0934 -0.00086 N 0.96881 2.30151 -0.0012 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(3,8) 1.0997 estimate D2E/DX2 ! ! R7 R(3,12) 1.3954 estimate D2E/DX2 ! ! R8 R(4,5) 1.3951 estimate D2E/DX2 ! ! R9 R(4,10) 1.0998 estimate D2E/DX2 ! ! R10 R(4,12) 1.3948 estimate D2E/DX2 ! ! R11 R(5,11) 1.0996 estimate D2E/DX2 ! ! R12 R(9,12) 1.0997 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(2,3,8) 120.0128 estimate D2E/DX2 ! ! A8 A(2,3,12) 119.9942 estimate D2E/DX2 ! ! A9 A(8,3,12) 119.993 estimate D2E/DX2 ! ! A10 A(5,4,10) 119.984 estimate D2E/DX2 ! ! A11 A(5,4,12) 120.0047 estimate D2E/DX2 ! ! A12 A(10,4,12) 120.0113 estimate D2E/DX2 ! ! A13 A(1,5,4) 120.0 estimate D2E/DX2 ! ! A14 A(1,5,11) 120.008 estimate D2E/DX2 ! ! A15 A(4,5,11) 119.992 estimate D2E/DX2 ! ! A16 A(3,12,4) 119.994 estimate D2E/DX2 ! ! A17 A(3,12,9) 119.9811 estimate D2E/DX2 ! ! A18 A(4,12,9) 120.0249 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(2,1,5,4) 0.0149 estimate D2E/DX2 ! ! D6 D(2,1,5,11) 179.9892 estimate D2E/DX2 ! ! D7 D(6,1,5,4) -179.9798 estimate D2E/DX2 ! ! D8 D(6,1,5,11) -0.0056 estimate D2E/DX2 ! ! D9 D(1,2,3,8) 179.9619 estimate D2E/DX2 ! ! D10 D(1,2,3,12) -0.0568 estimate D2E/DX2 ! ! D11 D(7,2,3,8) 0.041 estimate D2E/DX2 ! ! D12 D(7,2,3,12) -179.9777 estimate D2E/DX2 ! ! D13 D(2,3,12,4) 0.0341 estimate D2E/DX2 ! ! D14 D(2,3,12,9) -179.9964 estimate D2E/DX2 ! ! D15 D(8,3,12,4) -179.9846 estimate D2E/DX2 ! ! D16 D(8,3,12,9) -0.0151 estimate D2E/DX2 ! ! D17 D(10,4,5,1) 179.975 estimate D2E/DX2 ! ! D18 D(10,4,5,11) 0.0007 estimate D2E/DX2 ! ! D19 D(12,4,5,1) -0.0376 estimate D2E/DX2 ! ! D20 D(12,4,5,11) 179.9881 estimate D2E/DX2 ! ! D21 D(5,4,12,3) 0.0131 estimate D2E/DX2 ! ! D22 D(5,4,12,9) -179.9563 estimate D2E/DX2 ! ! D23 D(10,4,12,3) -179.9995 estimate D2E/DX2 ! ! D24 D(10,4,12,9) 0.0311 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 -0.426230 -0.114754 0.000000 2 6 0 0.968930 -0.114754 0.000000 3 6 0 1.666468 1.092997 0.000000 4 6 0 -0.426011 2.301428 -0.001678 5 6 0 -1.123612 1.093222 -0.000682 6 1 0 -0.975989 -1.067071 0.000450 7 1 0 1.518438 -1.067267 0.001315 8 1 0 2.766148 1.093077 0.000634 9 1 0 1.519014 3.253649 -0.001258 10 1 0 -0.976133 3.253709 -0.002631 11 1 0 -2.223216 1.093405 -0.000862 12 7 0 0.968814 2.301506 -0.001199 --------------------------------------------------------------------- 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 2.416183 2.789946 2.416356 0.000000 5 C 1.394829 2.416183 2.790080 1.395138 0.000000 6 H 1.099610 2.165553 3.412986 3.413102 2.165331 7 H 2.165414 1.099655 2.165330 3.889601 3.412938 8 H 3.413229 2.165375 1.099680 3.413209 3.889760 9 H 3.889745 3.413024 2.165678 2.165606 3.413344 10 H 3.413055 3.889707 3.413506 1.099761 2.165516 11 H 2.165365 3.413128 3.889684 2.165471 1.099604 12 N 2.790065 2.416260 1.395427 1.394825 2.416236 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 3.889675 3.413316 2.165806 1.099680 2.165528 11 12 11 H 0.000000 12 N 3.412999 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 1.427434 -0.000006 0.000005 2 6 0 0.729739 1.208172 -0.000364 3 6 0 -0.664973 1.208249 0.000197 4 6 0 -0.665035 -1.208107 -0.000182 5 6 0 0.730103 -1.208011 0.000253 6 1 0 2.527045 0.000153 0.000012 7 1 0 1.279795 2.160369 0.000218 8 1 0 -1.214973 2.160507 0.000541 9 1 0 -2.462311 0.000052 0.000312 10 1 0 -1.214583 -2.160720 -0.000401 11 1 0 1.279837 -2.160335 0.000363 12 7 0 -1.362631 -0.000259 -0.000071 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6862656 5.4533358 2.7836828 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 212.7645161591 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) = -248.657079467 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 -- -14.64384 -10.46356 -10.46349 -10.41717 -10.40883 Alpha occ. eigenvalues -- -10.40881 -1.18597 -1.02070 -0.98087 -0.85710 Alpha occ. eigenvalues -- -0.84554 -0.77222 -0.70195 -0.69249 -0.66053 Alpha occ. eigenvalues -- -0.64269 -0.62498 -0.57136 -0.57049 -0.50637 Alpha occ. eigenvalues -- -0.47442 Alpha virt. eigenvalues -- -0.26306 -0.21940 -0.14689 -0.07579 -0.07435 Alpha virt. eigenvalues -- -0.05108 -0.04597 -0.01215 0.01197 0.04772 Alpha virt. eigenvalues -- 0.06929 0.09296 0.10279 0.23378 0.24952 Alpha virt. eigenvalues -- 0.30660 0.31418 0.33519 0.35293 0.38693 Alpha virt. eigenvalues -- 0.39405 0.39754 0.40153 0.41200 0.43889 Alpha virt. eigenvalues -- 0.45823 0.49215 0.56401 0.58602 0.60678 Alpha virt. eigenvalues -- 0.62071 0.63162 0.64225 0.70245 0.71108 Alpha virt. eigenvalues -- 0.76127 0.78554 0.86973 0.88954 0.94125 Alpha virt. eigenvalues -- 0.95907 1.02174 1.03514 1.06395 1.16718 Alpha virt. eigenvalues -- 1.17453 1.19806 1.20010 1.21928 1.26635 Alpha virt. eigenvalues -- 1.49408 1.51168 1.54312 1.65740 1.66671 Alpha virt. eigenvalues -- 1.70194 1.72648 1.75240 1.76087 1.76138 Alpha virt. eigenvalues -- 1.81171 1.84837 1.85658 2.05441 2.06676 Alpha virt. eigenvalues -- 2.09664 2.11036 2.13010 2.17423 2.18557 Alpha virt. eigenvalues -- 2.18909 2.22822 2.23512 2.24409 2.26364 Alpha virt. eigenvalues -- 2.26379 2.35331 2.36910 2.38617 2.42132 Alpha virt. eigenvalues -- 2.52875 2.57188 2.57294 2.76566 2.79887 Alpha virt. eigenvalues -- 2.85617 2.92753 3.00597 3.01081 3.10901 Alpha virt. eigenvalues -- 3.23405 3.26172 3.68940 3.86594 3.93860 Alpha virt. eigenvalues -- 3.95824 4.11434 4.20740 4.53099 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.756325 0.515760 -0.034050 -0.034050 0.516034 0.377365 2 C 0.515760 4.781950 0.543435 -0.032351 -0.025554 -0.033231 3 C -0.034050 0.543435 4.726844 -0.051196 -0.032364 0.004336 4 C -0.034050 -0.032351 -0.051196 4.726697 0.543063 0.004336 5 C 0.516034 -0.025554 -0.032364 0.543063 4.782113 -0.033237 6 H 0.377365 -0.033231 0.004336 0.004336 -0.033237 0.498745 7 H -0.027479 0.381086 -0.033128 0.000192 0.004075 -0.004622 8 H 0.003352 -0.026195 0.378332 0.002353 0.000181 -0.000108 9 H -0.000013 0.002661 -0.023482 -0.023486 0.002661 0.000009 10 H 0.003353 0.000181 0.002352 0.378321 -0.026215 -0.000108 11 H -0.027469 0.004073 0.000193 -0.033128 0.381095 -0.004619 12 N -0.040575 -0.012868 0.341046 0.341297 -0.012867 -0.000020 7 8 9 10 11 12 1 C -0.027479 0.003352 -0.000013 0.003353 -0.027469 -0.040575 2 C 0.381086 -0.026195 0.002661 0.000181 0.004073 -0.012868 3 C -0.033128 0.378332 -0.023482 0.002352 0.000193 0.341046 4 C 0.000192 0.002353 -0.023486 0.378321 -0.033128 0.341297 5 C 0.004075 0.000181 0.002661 -0.026215 0.381095 -0.012867 6 H -0.004622 -0.000108 0.000009 -0.000108 -0.004619 -0.000020 7 H 0.489756 -0.003317 -0.000074 0.000007 -0.000116 0.003079 8 H -0.003317 0.470151 -0.003004 -0.000087 0.000007 -0.035951 9 H -0.000074 -0.003004 0.352654 -0.003008 -0.000074 0.332719 10 H 0.000007 -0.000087 -0.003008 0.470153 -0.003317 -0.035948 11 H -0.000116 0.000007 -0.000074 -0.003317 0.489750 0.003078 12 N 0.003079 -0.035951 0.332719 -0.035948 0.003078 6.629419 Mulliken atomic charges: 1 1 C -0.008553 2 C -0.098946 3 C 0.177683 4 C 0.177953 5 C -0.098984 6 H 0.191154 7 H 0.190541 8 H 0.214285 9 H 0.362435 10 H 0.214315 11 H 0.190527 12 N -0.512410 Sum of Mulliken atomic charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.182601 2 C 0.091595 3 C 0.391968 4 C 0.392268 5 C 0.091543 12 N -0.149975 Sum of Mulliken charges with hydrogens summed into heavy atoms = 1.00000 Electronic spatial extent (au): = 443.7090 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.9006 Y= -0.0007 Z= 0.0011 Tot= 1.9006 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.9479 YY= -20.0931 ZZ= -35.7728 XY= 0.0006 XZ= -0.0010 YZ= 0.0022 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.9900 YY= 3.8449 ZZ= -11.8349 XY= 0.0006 XZ= -0.0010 YZ= 0.0022 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -15.6067 YYY= -0.0067 ZZZ= 0.0008 XYY= -2.7476 XXY= 0.0045 XXZ= 0.0056 XZZ= -1.4813 YZZ= -0.0012 YYZ= 0.0039 XYZ= -0.0027 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -169.6340 YYYY= -204.1156 ZZZZ= -34.5737 XXXY= -0.0027 XXXZ= -0.0096 YYYX= 0.0027 YYYZ= 0.0132 ZZZX= -0.0004 ZZZY= 0.0019 XXYY= -67.3055 XXZZ= -53.7663 YYZZ= -55.0851 XXYZ= 0.0039 YYXZ= 0.0037 ZZXY= 0.0016 N-N= 2.127645161591D+02 E-N=-9.918640246449D+02 KE= 2.457121399684D+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 -0.004344448 -0.007744888 -0.000017750 2 6 0.007284055 0.000058475 0.000118488 3 6 -0.006789177 0.015015057 -0.000069432 4 6 0.016024458 0.001519582 0.000036577 5 6 -0.003504277 0.006666374 -0.000056046 6 1 0.004745698 0.008217928 0.000001997 7 1 -0.002418999 0.010866880 -0.000049540 8 1 -0.011083981 0.008479093 -0.000010440 9 1 -0.027881733 -0.048180181 -0.000007778 10 1 0.012923626 -0.005383732 0.000011134 11 1 0.010593092 0.003305382 0.000003931 12 7 0.004451684 0.007180030 0.000038858 ------------------------------------------------------------------- Cartesian Forces: Max 0.048180181 RMS 0.011325102 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.055666144 RMS 0.011843343 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 --- 0.01756 0.01837 0.01937 0.01975 0.02074 Eigenvalues --- 0.02154 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=-2.02489930D-02 EMin= 1.75624323D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05326157 RMS(Int)= 0.00103086 Iteration 2 RMS(Cart)= 0.00120731 RMS(Int)= 0.00013349 Iteration 3 RMS(Cart)= 0.00000063 RMS(Int)= 0.00013349 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63647 0.00074 0.00000 0.00540 0.00519 2.64166 R2 2.63584 0.00088 0.00000 0.00568 0.00547 2.64132 R3 2.07796 -0.00949 0.00000 -0.02654 -0.02654 2.05142 R4 2.63562 -0.01224 0.00000 -0.02522 -0.02522 2.61040 R5 2.07805 -0.01062 0.00000 -0.02971 -0.02971 2.04833 R6 2.07809 -0.01108 0.00000 -0.03101 -0.03101 2.04709 R7 2.63697 -0.03740 0.00000 -0.08113 -0.08092 2.55606 R8 2.63643 -0.01244 0.00000 -0.02567 -0.02567 2.61076 R9 2.07825 -0.01113 0.00000 -0.03114 -0.03114 2.04711 R10 2.63584 -0.03718 0.00000 -0.08050 -0.08029 2.55555 R11 2.07795 -0.01059 0.00000 -0.02963 -0.02963 2.04832 R12 2.07809 -0.05567 0.00000 -0.15574 -0.15574 1.92235 A1 2.09437 -0.00543 0.00000 -0.00677 -0.00720 2.08717 A2 2.09435 0.00271 0.00000 0.00338 0.00359 2.09794 A3 2.09447 0.00272 0.00000 0.00340 0.00361 2.09808 A4 2.09455 -0.00458 0.00000 -0.01115 -0.01136 2.08319 A5 2.09406 0.00576 0.00000 0.02480 0.02490 2.11896 A6 2.09458 -0.00117 0.00000 -0.01365 -0.01355 2.08103 A7 2.09462 0.00904 0.00000 0.05378 0.05367 2.14829 A8 2.09429 -0.00045 0.00000 -0.00979 -0.00958 2.08471 A9 2.09427 -0.00858 0.00000 -0.04399 -0.04409 2.05018 A10 2.09411 0.00906 0.00000 0.05392 0.05381 2.14793 A11 2.09448 -0.00047 0.00000 -0.00986 -0.00965 2.08483 A12 2.09459 -0.00860 0.00000 -0.04406 -0.04416 2.05043 A13 2.09440 -0.00456 0.00000 -0.01109 -0.01129 2.08310 A14 2.09453 0.00572 0.00000 0.02461 0.02471 2.11924 A15 2.09426 -0.00115 0.00000 -0.01352 -0.01342 2.08084 A16 2.09429 0.01549 0.00000 0.04867 0.04908 2.14337 A17 2.09407 -0.00771 0.00000 -0.02413 -0.02434 2.06973 A18 2.09483 -0.00778 0.00000 -0.02454 -0.02474 2.07009 D1 0.00056 -0.00002 0.00000 -0.00036 -0.00036 0.00021 D2 3.14078 0.00002 0.00000 0.00045 0.00045 3.14123 D3 -3.14112 -0.00002 0.00000 -0.00033 -0.00033 -3.14145 D4 -0.00091 0.00002 0.00000 0.00047 0.00048 -0.00043 D5 0.00026 -0.00001 0.00000 -0.00018 -0.00017 0.00009 D6 3.14140 0.00000 0.00000 0.00012 0.00012 3.14153 D7 -3.14124 -0.00001 0.00000 -0.00020 -0.00020 -3.14144 D8 -0.00010 0.00000 0.00000 0.00009 0.00010 0.00000 D9 3.14093 0.00002 0.00000 0.00042 0.00041 3.14133 D10 -0.00099 0.00003 0.00000 0.00061 0.00061 -0.00038 D11 0.00072 -0.00002 0.00000 -0.00042 -0.00042 0.00030 D12 -3.14120 -0.00001 0.00000 -0.00022 -0.00021 -3.14141 D13 0.00060 -0.00001 0.00000 -0.00033 -0.00033 0.00027 D14 -3.14153 0.00000 0.00000 -0.00011 -0.00011 3.14155 D15 -3.14132 0.00000 0.00000 -0.00011 -0.00012 -3.14144 D16 -0.00026 0.00001 0.00000 0.00011 0.00010 -0.00016 D17 3.14116 0.00001 0.00000 0.00020 0.00018 3.14134 D18 0.00001 0.00000 0.00000 -0.00011 -0.00012 -0.00010 D19 -0.00066 0.00002 0.00000 0.00045 0.00045 -0.00021 D20 3.14138 0.00000 0.00000 0.00014 0.00015 3.14154 D21 0.00023 -0.00001 0.00000 -0.00019 -0.00020 0.00003 D22 -3.14083 -0.00001 0.00000 -0.00041 -0.00042 -3.14125 D23 -3.14158 0.00000 0.00000 0.00007 0.00007 -3.14152 D24 0.00054 0.00000 0.00000 -0.00015 -0.00015 0.00039 Item Value Threshold Converged? Maximum Force 0.055666 0.000450 NO RMS Force 0.011843 0.000300 NO Maximum Displacement 0.228044 0.001800 NO RMS Displacement 0.053391 0.001200 NO Predicted change in Energy=-1.072432D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.425636 -0.113769 0.000038 2 6 0 0.972260 -0.108774 0.000298 3 6 0 1.645188 1.097600 -0.000058 4 6 0 -0.411496 2.285242 -0.001515 5 6 0 -1.120075 1.099237 -0.000827 6 1 0 -0.968388 -1.053912 0.000444 7 1 0 1.540423 -1.031865 0.001300 8 1 0 2.725906 1.171935 0.000351 9 1 0 1.449248 3.132973 -0.001305 10 1 0 -0.887679 3.258254 -0.002429 11 1 0 -2.203560 1.130124 -0.001111 12 7 0 0.940436 2.252100 -0.001097 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397905 0.000000 3 C 2.399110 1.381365 0.000000 4 C 2.399053 2.765158 2.374962 0.000000 5 C 1.397724 2.416022 2.765264 1.381554 0.000000 6 H 1.085563 2.158565 3.385230 3.385274 2.158486 7 H 2.169859 1.083931 2.132041 3.848791 3.408790 8 H 3.403711 2.171517 1.083271 3.329076 3.846668 9 H 3.749204 3.276652 2.044783 2.044753 3.276813 10 H 3.403533 3.846591 3.329241 1.083284 2.171489 11 H 2.169859 3.408916 3.848886 2.132086 1.083925 12 N 2.731939 2.361089 1.352607 1.352339 2.361101 6 7 8 9 10 6 H 0.000000 7 H 2.508908 0.000000 8 H 4.313027 2.502420 0.000000 9 H 4.834767 4.165837 2.339985 0.000000 10 H 4.312923 4.929585 4.172616 2.340282 0.000000 11 H 2.509117 4.323380 4.929643 4.165862 2.502096 12 N 3.817503 3.338325 2.086782 1.017265 2.086709 11 12 11 H 0.000000 12 N 3.338194 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 1.418515 0.001002 0.000001 2 6 0 0.714280 1.208558 -0.000138 3 6 0 -0.666917 1.187045 0.000071 4 6 0 -0.665215 -1.187917 -0.000049 5 6 0 0.716201 -1.207463 0.000097 6 1 0 2.504078 0.001899 -0.000028 7 1 0 1.228861 2.162557 0.000121 8 1 0 -1.272367 2.085325 0.000216 9 1 0 -2.330688 -0.001655 0.000159 10 1 0 -1.269062 -2.087290 -0.000215 11 1 0 1.231953 -2.160822 0.000144 12 7 0 -1.313423 -0.001053 -0.000041 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8050803 5.6575661 2.8651870 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 216.1022055710 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) = -248.667992618 A.U. after 13 cycles Convg = 0.1576D-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 0.000330863 0.000434551 -0.000010678 2 6 -0.000337150 -0.003045428 0.000046944 3 6 0.001829410 0.000728989 -0.000020130 4 6 -0.000505961 0.001891424 -0.000001860 5 6 -0.002437223 -0.001648890 -0.000016471 6 1 0.000152754 0.000269824 0.000003870 7 1 -0.000116623 0.000151746 -0.000017009 8 1 -0.000105840 0.001607147 -0.000001037 9 1 -0.000194659 -0.000298666 -0.000008883 10 1 0.001467823 0.000718448 0.000006242 11 1 0.000186610 -0.000043264 0.000001174 12 7 -0.000270004 -0.000765882 0.000017838 ------------------------------------------------------------------- Cartesian Forces: Max 0.003045428 RMS 0.000946950 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002275972 RMS 0.000766348 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 7.2497D-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 --- 0.01756 0.01831 0.01950 0.01988 0.02072 Eigenvalues --- 0.02154 0.02155 0.02155 0.02156 0.15728 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16041 Eigenvalues --- 0.21799 0.22000 0.22035 0.33708 0.33716 Eigenvalues --- 0.33718 0.33722 0.33726 0.34710 0.41844 Eigenvalues --- 0.42103 0.46305 0.46444 0.46462 0.48216 RFO step: Lambda=-1.21666839D-04 EMin= 1.75624286D-02 Quartic linear search produced a step of 0.02060. Iteration 1 RMS(Cart)= 0.00530359 RMS(Int)= 0.00003067 Iteration 2 RMS(Cart)= 0.00003199 RMS(Int)= 0.00000301 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000301 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64166 0.00099 0.00011 0.00219 0.00229 2.64395 R2 2.64132 0.00107 0.00011 0.00237 0.00248 2.64379 R3 2.05142 -0.00031 -0.00055 -0.00039 -0.00094 2.05048 R4 2.61040 0.00228 -0.00052 0.00548 0.00496 2.61536 R5 2.04833 -0.00019 -0.00061 0.00004 -0.00057 2.04776 R6 2.04709 0.00000 -0.00064 0.00065 0.00002 2.04710 R7 2.55606 -0.00031 -0.00167 0.00075 -0.00091 2.55515 R8 2.61076 0.00218 -0.00053 0.00530 0.00477 2.61553 R9 2.04711 0.00000 -0.00064 0.00064 0.00000 2.04711 R10 2.55555 -0.00017 -0.00165 0.00105 -0.00060 2.55495 R11 2.04832 -0.00019 -0.00061 0.00004 -0.00057 2.04776 R12 1.92235 -0.00036 -0.00321 0.00214 -0.00107 1.92128 A1 2.08717 0.00108 -0.00015 0.00573 0.00557 2.09274 A2 2.09794 -0.00054 0.00007 -0.00285 -0.00277 2.09517 A3 2.09808 -0.00054 0.00007 -0.00288 -0.00280 2.09528 A4 2.08319 -0.00087 -0.00023 -0.00348 -0.00372 2.07947 A5 2.11896 0.00041 0.00051 0.00111 0.00163 2.12059 A6 2.08103 0.00045 -0.00028 0.00237 0.00209 2.08312 A7 2.14829 0.00187 0.00111 0.01030 0.01140 2.15969 A8 2.08471 -0.00045 -0.00020 -0.00212 -0.00232 2.08240 A9 2.05018 -0.00143 -0.00091 -0.00817 -0.00909 2.04110 A10 2.14793 0.00190 0.00111 0.01048 0.01159 2.15952 A11 2.08483 -0.00046 -0.00020 -0.00219 -0.00239 2.08244 A12 2.05043 -0.00144 -0.00091 -0.00829 -0.00920 2.04123 A13 2.08310 -0.00086 -0.00023 -0.00343 -0.00367 2.07943 A14 2.11924 0.00039 0.00051 0.00097 0.00148 2.12073 A15 2.08084 0.00047 -0.00028 0.00246 0.00219 2.08302 A16 2.14337 0.00155 0.00101 0.00550 0.00652 2.14988 A17 2.06973 -0.00076 -0.00050 -0.00264 -0.00314 2.06659 A18 2.07009 -0.00079 -0.00051 -0.00286 -0.00338 2.06671 D1 0.00021 -0.00001 -0.00001 -0.00023 -0.00024 -0.00003 D2 3.14123 0.00001 0.00001 0.00037 0.00038 -3.14158 D3 -3.14145 0.00000 -0.00001 -0.00019 -0.00020 3.14153 D4 -0.00043 0.00001 0.00001 0.00041 0.00042 -0.00001 D5 0.00009 0.00000 0.00000 -0.00010 -0.00010 -0.00002 D6 3.14153 0.00000 0.00000 0.00009 0.00010 -3.14156 D7 -3.14144 0.00000 0.00000 -0.00014 -0.00015 -3.14159 D8 0.00000 0.00000 0.00000 0.00005 0.00005 0.00005 D9 3.14133 0.00001 0.00001 0.00029 0.00030 -3.14156 D10 -0.00038 0.00001 0.00001 0.00043 0.00044 0.00006 D11 0.00030 -0.00001 -0.00001 -0.00030 -0.00031 -0.00001 D12 -3.14141 0.00000 0.00000 -0.00016 -0.00017 -3.14158 D13 0.00027 -0.00001 -0.00001 -0.00029 -0.00030 -0.00003 D14 3.14155 0.00000 0.00000 0.00001 0.00001 3.14155 D15 -3.14144 0.00000 0.00000 -0.00016 -0.00016 3.14158 D16 -0.00016 0.00000 0.00000 0.00014 0.00014 -0.00002 D17 3.14134 0.00000 0.00000 0.00021 0.00022 3.14156 D18 -0.00010 0.00000 0.00000 0.00002 0.00002 -0.00008 D19 -0.00021 0.00001 0.00001 0.00024 0.00025 0.00005 D20 3.14154 0.00000 0.00000 0.00005 0.00006 3.14159 D21 0.00003 0.00000 0.00000 -0.00005 -0.00006 -0.00002 D22 -3.14125 -0.00001 -0.00001 -0.00035 -0.00036 3.14158 D23 -3.14152 0.00000 0.00000 -0.00002 -0.00002 -3.14154 D24 0.00039 -0.00001 0.00000 -0.00032 -0.00032 0.00006 Item Value Threshold Converged? Maximum Force 0.002276 0.000450 NO RMS Force 0.000766 0.000300 NO Maximum Displacement 0.023280 0.001800 NO RMS Displacement 0.005301 0.001200 NO Predicted change in Energy=-6.841001D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.425612 -0.113777 0.000063 2 6 0 0.973507 -0.112684 0.000523 3 6 0 1.646596 1.096605 -0.000073 4 6 0 -0.413139 2.285970 -0.001449 5 6 0 -1.124069 1.098432 -0.000945 6 1 0 -0.968139 -1.053478 0.000465 7 1 0 1.540434 -1.036177 0.001288 8 1 0 2.726324 1.184254 0.000190 9 1 0 1.446802 3.128839 -0.001407 10 1 0 -0.877143 3.264850 -0.002260 11 1 0 -2.207294 1.127907 -0.001292 12 7 0 0.938360 2.248405 -0.001015 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399119 0.000000 3 C 2.399806 1.383990 0.000000 4 C 2.399780 2.770619 2.378466 0.000000 5 C 1.399034 2.422112 2.770666 1.384077 0.000000 6 H 1.085068 2.157564 3.385217 3.385253 2.157552 7 H 2.171672 1.083627 2.135423 3.853974 3.414108 8 H 3.408751 2.180462 1.083279 3.327162 3.851350 9 H 3.744396 3.275894 2.042032 2.042011 3.275963 10 H 3.408667 3.851317 3.327244 1.083285 2.180446 11 H 2.171675 3.414171 3.854017 2.135439 1.083625 12 N 2.727696 2.361351 1.352126 1.352021 2.361367 6 7 8 9 10 6 H 0.000000 7 H 2.508632 0.000000 8 H 4.319317 2.517271 0.000000 9 H 4.829463 4.166069 2.327786 0.000000 10 H 4.319287 4.933916 4.160992 2.327922 0.000000 11 H 2.508775 4.327670 4.933939 4.166071 2.517107 12 N 3.812764 3.339308 2.080681 1.016699 2.080676 11 12 11 H 0.000000 12 N 3.339259 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 1.417245 0.000529 0.000000 2 6 0 0.716200 1.211343 0.000020 3 6 0 -0.667610 1.188996 -0.000016 4 6 0 -0.666706 -1.189469 0.000017 5 6 0 0.717208 -1.210769 -0.000013 6 1 0 2.502312 0.001020 -0.000028 7 1 0 1.232082 2.164293 0.000015 8 1 0 -1.283776 2.079969 -0.000037 9 1 0 -2.327151 -0.000886 0.000012 10 1 0 -1.282043 -2.081022 -0.000021 11 1 0 1.233717 -2.163377 0.000000 12 7 0 -1.310452 -0.000541 0.000001 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7886819 5.6586801 2.8614714 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 215.9779477072 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) = -248.668069328 A.U. after 10 cycles Convg = 0.9102D-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 0.000483390 0.000764341 -0.000001121 2 6 -0.000204533 -0.000094226 -0.000004877 3 6 0.000366504 -0.000582200 0.000004879 4 6 -0.000778425 -0.000006013 -0.000006616 5 6 0.000032564 -0.000145630 0.000005297 6 1 -0.000046963 -0.000073843 0.000001388 7 1 -0.000094527 -0.000001005 0.000000353 8 1 -0.000043416 0.000297875 0.000000158 9 1 0.000067359 0.000129489 -0.000001073 10 1 0.000292609 0.000114993 0.000002911 11 1 0.000045455 -0.000091642 -0.000001684 12 7 -0.000120017 -0.000312139 0.000000386 ------------------------------------------------------------------- Cartesian Forces: Max 0.000778425 RMS 0.000253855 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000495586 RMS 0.000169831 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= -7.67D-05 DEPred=-6.84D-05 R= 1.12D+00 SS= 1.41D+00 RLast= 2.57D-02 DXNew= 8.4853D-01 7.6952D-02 Trust test= 1.12D+00 RLast= 2.57D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.01756 0.01830 0.01953 0.01991 0.02071 Eigenvalues --- 0.02154 0.02155 0.02155 0.02156 0.13148 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16168 Eigenvalues --- 0.20261 0.22000 0.22037 0.33705 0.33711 Eigenvalues --- 0.33719 0.33724 0.33760 0.35064 0.42130 Eigenvalues --- 0.43686 0.46434 0.46459 0.46855 0.50593 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-3.65066158D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.17801 -0.17801 Iteration 1 RMS(Cart)= 0.00141409 RMS(Int)= 0.00000210 Iteration 2 RMS(Cart)= 0.00000236 RMS(Int)= 0.00000008 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.64395 -0.00026 0.00041 -0.00104 -0.00063 2.64332 R2 2.64379 -0.00022 0.00044 -0.00096 -0.00052 2.64327 R3 2.05048 0.00009 -0.00017 0.00042 0.00026 2.05074 R4 2.61536 -0.00019 0.00088 -0.00117 -0.00028 2.61508 R5 2.04776 -0.00005 -0.00010 -0.00010 -0.00020 2.04756 R6 2.04710 -0.00002 0.00000 -0.00008 -0.00008 2.04703 R7 2.55515 0.00019 -0.00016 0.00063 0.00046 2.55561 R8 2.61553 -0.00023 0.00085 -0.00125 -0.00040 2.61513 R9 2.04711 -0.00002 0.00000 -0.00008 -0.00008 2.04703 R10 2.55495 0.00024 -0.00011 0.00071 0.00060 2.55555 R11 2.04776 -0.00005 -0.00010 -0.00010 -0.00020 2.04756 R12 1.92128 0.00015 -0.00019 0.00061 0.00042 1.92170 A1 2.09274 0.00050 0.00099 0.00162 0.00261 2.09535 A2 2.09517 -0.00024 -0.00049 -0.00079 -0.00128 2.09389 A3 2.09528 -0.00025 -0.00050 -0.00084 -0.00134 2.09394 A4 2.07947 -0.00015 -0.00066 -0.00043 -0.00109 2.07838 A5 2.12059 -0.00001 0.00029 -0.00037 -0.00008 2.12050 A6 2.08312 0.00016 0.00037 0.00080 0.00117 2.08430 A7 2.15969 0.00044 0.00203 0.00131 0.00334 2.16303 A8 2.08240 -0.00026 -0.00041 -0.00093 -0.00135 2.08105 A9 2.04110 -0.00018 -0.00162 -0.00038 -0.00199 2.03910 A10 2.15952 0.00045 0.00206 0.00140 0.00346 2.16297 A11 2.08244 -0.00026 -0.00043 -0.00095 -0.00138 2.08107 A12 2.04123 -0.00019 -0.00164 -0.00044 -0.00208 2.03915 A13 2.07943 -0.00015 -0.00065 -0.00041 -0.00106 2.07837 A14 2.12073 -0.00002 0.00026 -0.00044 -0.00017 2.12055 A15 2.08302 0.00017 0.00039 0.00085 0.00124 2.08426 A16 2.14988 0.00032 0.00116 0.00110 0.00226 2.15214 A17 2.06659 -0.00016 -0.00056 -0.00052 -0.00108 2.06551 A18 2.06671 -0.00017 -0.00060 -0.00058 -0.00118 2.06553 D1 -0.00003 0.00000 -0.00004 0.00009 0.00005 0.00001 D2 -3.14158 0.00000 0.00007 -0.00009 -0.00002 3.14159 D3 3.14153 0.00000 -0.00004 0.00011 0.00008 -3.14157 D4 -0.00001 0.00000 0.00008 -0.00006 0.00001 0.00001 D5 -0.00002 0.00000 -0.00002 0.00006 0.00004 0.00002 D6 -3.14156 0.00000 0.00002 -0.00004 -0.00002 -3.14159 D7 -3.14159 0.00000 -0.00003 0.00003 0.00001 -3.14158 D8 0.00005 0.00000 0.00001 -0.00007 -0.00006 0.00000 D9 -3.14156 0.00000 0.00005 -0.00009 -0.00004 3.14159 D10 0.00006 0.00000 0.00008 -0.00017 -0.00009 -0.00003 D11 -0.00001 0.00000 -0.00006 0.00008 0.00002 0.00001 D12 -3.14158 0.00000 -0.00003 0.00000 -0.00003 3.14157 D13 -0.00003 0.00000 -0.00005 0.00011 0.00005 0.00002 D14 3.14155 0.00000 0.00000 0.00006 0.00006 -3.14157 D15 3.14158 0.00000 -0.00003 0.00004 0.00001 3.14159 D16 -0.00002 0.00000 0.00002 -0.00001 0.00001 -0.00001 D17 3.14156 0.00000 0.00004 0.00001 0.00005 -3.14158 D18 -0.00008 0.00000 0.00000 0.00010 0.00011 0.00002 D19 0.00005 0.00000 0.00005 -0.00012 -0.00008 -0.00003 D20 3.14159 0.00000 0.00001 -0.00003 -0.00002 3.14157 D21 -0.00002 0.00000 -0.00001 0.00004 0.00003 0.00001 D22 3.14158 0.00000 -0.00006 0.00009 0.00003 -3.14158 D23 -3.14154 0.00000 0.00000 -0.00008 -0.00008 3.14156 D24 0.00006 0.00000 -0.00006 -0.00003 -0.00009 -0.00003 Item Value Threshold Converged? Maximum Force 0.000496 0.000450 NO RMS Force 0.000170 0.000300 YES Maximum Displacement 0.004768 0.001800 NO RMS Displacement 0.001414 0.001200 NO Predicted change in Energy=-4.501919D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.424855 -0.112503 0.000055 2 6 0 0.973931 -0.113243 0.000493 3 6 0 1.647215 1.095765 -0.000047 4 6 0 -0.414220 2.286085 -0.001486 5 6 0 -1.124755 1.098557 -0.000932 6 1 0 -0.967480 -1.052304 0.000489 7 1 0 1.539513 -1.037435 0.001258 8 1 0 2.726624 1.186778 0.000238 9 1 0 1.446067 3.127626 -0.001429 10 1 0 -0.875053 3.266413 -0.002243 11 1 0 -2.207916 1.126430 -0.001282 12 7 0 0.937555 2.246978 -0.001024 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398787 0.000000 3 C 2.398622 1.383840 0.000000 4 C 2.398613 2.771956 2.380415 0.000000 5 C 1.398759 2.423416 2.771971 1.383865 0.000000 6 H 1.085204 2.156598 3.383908 3.383924 2.156604 7 H 2.171231 1.083520 2.135918 3.855239 3.414790 8 H 3.408805 2.182197 1.083239 3.327669 3.852389 9 H 3.741495 3.275079 2.041793 2.041778 3.275095 10 H 3.408776 3.852379 3.327695 1.083240 2.182190 11 H 2.171235 3.414812 3.855253 2.135918 1.083520 12 N 2.724576 2.360501 1.352372 1.352341 2.360507 6 7 8 9 10 6 H 0.000000 7 H 2.507038 0.000000 8 H 4.319710 2.521181 0.000000 9 H 4.826699 4.166109 2.325235 0.000000 10 H 4.319707 4.934901 4.158962 2.325266 0.000000 11 H 2.507103 4.327302 4.934909 4.166098 2.521121 12 N 3.809780 3.339121 2.079614 1.016919 2.079615 11 12 11 H 0.000000 12 N 3.339104 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 1.415548 0.000141 -0.000002 2 6 0 0.716605 1.211786 -0.000008 3 6 0 -0.667065 1.190145 0.000013 4 6 0 -0.666822 -1.190270 -0.000011 5 6 0 0.716879 -1.211630 0.000008 6 1 0 2.500752 0.000285 0.000002 7 1 0 1.234038 2.163771 -0.000014 8 1 0 -1.285728 2.079338 0.000014 9 1 0 -2.325947 -0.000245 -0.000005 10 1 0 -1.285254 -2.079624 0.000006 11 1 0 1.234470 -2.163530 0.000019 12 7 0 -1.309028 -0.000146 -0.000003 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7831547 5.6655844 2.8618829 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 215.9891850693 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 = 0.9265D-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 0.000023953 0.000015735 0.000000512 2 6 -0.000001277 0.000053291 0.000001636 3 6 -0.000023656 -0.000060175 -0.000003420 4 6 -0.000066869 -0.000061609 0.000003559 5 6 0.000048577 0.000050046 -0.000001812 6 1 -0.000015564 -0.000022630 -0.000000298 7 1 -0.000037744 -0.000039793 0.000000185 8 1 0.000000208 0.000018520 0.000000411 9 1 -0.000021590 -0.000035691 0.000000219 10 1 0.000020063 0.000010967 -0.000001279 11 1 -0.000015598 -0.000056214 -0.000000065 12 7 0.000089497 0.000127552 0.000000351 ------------------------------------------------------------------- Cartesian Forces: Max 0.000127552 RMS 0.000039108 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000064290 RMS 0.000023074 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= -4.63D-06 DEPred=-4.50D-06 R= 1.03D+00 SS= 1.41D+00 RLast= 7.76D-03 DXNew= 8.4853D-01 2.3273D-02 Trust test= 1.03D+00 RLast= 7.76D-03 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.01756 0.01830 0.01954 0.01992 0.02071 Eigenvalues --- 0.02154 0.02155 0.02155 0.02156 0.12044 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16441 Eigenvalues --- 0.21231 0.22000 0.22133 0.33710 0.33716 Eigenvalues --- 0.33723 0.33750 0.33794 0.34764 0.42140 Eigenvalues --- 0.42467 0.46425 0.46457 0.46582 0.51711 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-6.12600255D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.03451 -0.03701 0.00250 Iteration 1 RMS(Cart)= 0.00017478 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 2.64327 -0.00003 -0.00002 -0.00006 -0.00009 2.64318 R3 2.05074 0.00003 0.00001 0.00007 0.00008 2.05082 R4 2.61508 0.00001 -0.00002 0.00004 0.00002 2.61510 R5 2.04756 0.00001 -0.00001 0.00004 0.00004 2.04759 R6 2.04703 0.00000 0.00000 0.00001 0.00000 2.04703 R7 2.55561 0.00004 0.00002 0.00007 0.00009 2.55570 R8 2.61513 -0.00001 -0.00003 0.00002 -0.00001 2.61512 R9 2.04703 0.00000 0.00000 0.00000 0.00000 2.04703 R10 2.55555 0.00005 0.00002 0.00011 0.00013 2.55568 R11 2.04756 0.00001 -0.00001 0.00004 0.00004 2.04759 R12 1.92170 -0.00004 0.00002 -0.00015 -0.00013 1.92157 A1 2.09535 0.00001 0.00008 -0.00004 0.00004 2.09539 A2 2.09389 0.00000 -0.00004 0.00003 0.00000 2.09389 A3 2.09394 -0.00001 -0.00004 0.00001 -0.00003 2.09391 A4 2.07838 0.00001 -0.00003 0.00004 0.00001 2.07839 A5 2.12050 -0.00006 -0.00001 -0.00036 -0.00036 2.12014 A6 2.08430 0.00005 0.00004 0.00032 0.00035 2.08465 A7 2.16303 0.00001 0.00009 0.00008 0.00016 2.16320 A8 2.08105 0.00001 -0.00004 0.00008 0.00004 2.08109 A9 2.03910 -0.00002 -0.00005 -0.00016 -0.00020 2.03890 A10 2.16297 0.00002 0.00009 0.00011 0.00020 2.16317 A11 2.08107 0.00001 -0.00004 0.00007 0.00003 2.08110 A12 2.03915 -0.00003 -0.00005 -0.00018 -0.00023 2.03892 A13 2.07837 0.00001 -0.00003 0.00004 0.00002 2.07839 A14 2.12055 -0.00006 -0.00001 -0.00038 -0.00039 2.12016 A15 2.08426 0.00005 0.00004 0.00034 0.00038 2.08464 A16 2.15214 -0.00005 0.00006 -0.00020 -0.00013 2.15201 A17 2.06551 0.00002 -0.00003 0.00010 0.00007 2.06558 A18 2.06553 0.00002 -0.00003 0.00009 0.00006 2.06559 D1 0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00001 D2 3.14159 0.00000 0.00000 0.00001 0.00000 -3.14159 D3 -3.14157 0.00000 0.00000 -0.00004 -0.00003 3.14158 D4 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D5 0.00002 0.00000 0.00000 -0.00003 -0.00003 -0.00001 D6 -3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14159 D7 -3.14158 0.00000 0.00000 -0.00002 -0.00002 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 3.14159 0.00000 0.00000 0.00001 0.00000 3.14159 D10 -0.00003 0.00000 0.00000 0.00006 0.00005 0.00002 D11 0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00001 D12 3.14157 0.00000 0.00000 0.00003 0.00003 -3.14158 D13 0.00002 0.00000 0.00000 -0.00004 -0.00004 -0.00001 D14 -3.14157 0.00000 0.00000 -0.00003 -0.00003 3.14159 D15 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14159 D16 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00001 D17 -3.14158 0.00000 0.00000 -0.00001 -0.00001 3.14159 D18 0.00002 0.00000 0.00000 -0.00003 -0.00003 -0.00001 D19 -0.00003 0.00000 0.00000 0.00005 0.00005 0.00002 D20 3.14157 0.00000 0.00000 0.00003 0.00003 -3.14158 D21 0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00000 D22 -3.14158 0.00000 0.00000 -0.00003 -0.00002 3.14158 D23 3.14156 0.00000 0.00000 0.00004 0.00004 -3.14158 D24 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00001 Item Value Threshold Converged? Maximum Force 0.000064 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.000822 0.001800 YES RMS Displacement 0.000175 0.001200 YES Predicted change in Energy=-6.915416D-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) 1.3988 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0852 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3838 -DE/DX = 0.0 ! ! R5 R(2,7) 1.0835 -DE/DX = 0.0 ! ! R6 R(3,8) 1.0832 -DE/DX = 0.0 ! ! R7 R(3,12) 1.3524 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3839 -DE/DX = 0.0 ! ! R9 R(4,10) 1.0832 -DE/DX = 0.0 ! ! R10 R(4,12) 1.3523 -DE/DX = 0.0001 ! ! R11 R(5,11) 1.0835 -DE/DX = 0.0 ! ! R12 R(9,12) 1.0169 -DE/DX = 0.0 ! ! A1 A(2,1,5) 120.0549 -DE/DX = 0.0 ! ! A2 A(2,1,6) 119.9711 -DE/DX = 0.0 ! ! A3 A(5,1,6) 119.974 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.0827 -DE/DX = 0.0 ! ! A5 A(1,2,7) 121.4959 -DE/DX = -0.0001 ! ! A6 A(3,2,7) 119.4215 -DE/DX = 0.0 ! ! A7 A(2,3,8) 123.9326 -DE/DX = 0.0 ! ! A8 A(2,3,12) 119.2355 -DE/DX = 0.0 ! ! A9 A(8,3,12) 116.832 -DE/DX = 0.0 ! ! A10 A(5,4,10) 123.9293 -DE/DX = 0.0 ! ! A11 A(5,4,12) 119.2363 -DE/DX = 0.0 ! ! A12 A(10,4,12) 116.8344 -DE/DX = 0.0 ! ! A13 A(1,5,4) 119.082 -DE/DX = 0.0 ! ! A14 A(1,5,11) 121.4987 -DE/DX = -0.0001 ! ! A15 A(4,5,11) 119.4193 -DE/DX = 0.0001 ! ! A16 A(3,12,4) 123.3087 -DE/DX = 0.0 ! ! A17 A(3,12,9) 118.345 -DE/DX = 0.0 ! ! A18 A(4,12,9) 118.3463 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 0.0007 -DE/DX = 0.0 ! ! D2 D(5,1,2,7) -180.0001 -DE/DX = 0.0 ! ! D3 D(6,1,2,3) 180.0012 -DE/DX = 0.0 ! ! D4 D(6,1,2,7) 0.0004 -DE/DX = 0.0 ! ! D5 D(2,1,5,4) 0.0011 -DE/DX = 0.0 ! ! D6 D(2,1,5,11) 180.0004 -DE/DX = 0.0 ! ! D7 D(6,1,5,4) 180.0006 -DE/DX = 0.0 ! ! D8 D(6,1,5,11) -0.0001 -DE/DX = 0.0 ! ! D9 D(1,2,3,8) 179.9997 -DE/DX = 0.0 ! ! D10 D(1,2,3,12) -0.0019 -DE/DX = 0.0 ! ! D11 D(7,2,3,8) 0.0006 -DE/DX = 0.0 ! ! D12 D(7,2,3,12) -180.0011 -DE/DX = 0.0 ! ! D13 D(2,3,12,4) 0.0013 -DE/DX = 0.0 ! ! D14 D(2,3,12,9) 180.0011 -DE/DX = 0.0 ! ! D15 D(8,3,12,4) -180.0002 -DE/DX = 0.0 ! ! D16 D(8,3,12,9) -0.0004 -DE/DX = 0.0 ! ! D17 D(10,4,5,1) 180.0007 -DE/DX = 0.0 ! ! D18 D(10,4,5,11) 0.0013 -DE/DX = 0.0 ! ! D19 D(12,4,5,1) -0.0018 -DE/DX = 0.0 ! ! D20 D(12,4,5,11) -180.0011 -DE/DX = 0.0 ! ! D21 D(5,4,12,3) 0.0005 -DE/DX = 0.0 ! ! D22 D(5,4,12,9) 180.0007 -DE/DX = 0.0 ! ! D23 D(10,4,12,3) -180.0017 -DE/DX = 0.0 ! ! D24 D(10,4,12,9) -0.0015 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.424855 -0.112503 0.000055 2 6 0 0.973931 -0.113243 0.000493 3 6 0 1.647215 1.095765 -0.000047 4 6 0 -0.414220 2.286085 -0.001486 5 6 0 -1.124755 1.098557 -0.000932 6 1 0 -0.967480 -1.052304 0.000489 7 1 0 1.539513 -1.037435 0.001258 8 1 0 2.726624 1.186778 0.000238 9 1 0 1.446067 3.127626 -0.001429 10 1 0 -0.875053 3.266413 -0.002243 11 1 0 -2.207916 1.126430 -0.001282 12 7 0 0.937555 2.246978 -0.001024 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398787 0.000000 3 C 2.398622 1.383840 0.000000 4 C 2.398613 2.771956 2.380415 0.000000 5 C 1.398759 2.423416 2.771971 1.383865 0.000000 6 H 1.085204 2.156598 3.383908 3.383924 2.156604 7 H 2.171231 1.083520 2.135918 3.855239 3.414790 8 H 3.408805 2.182197 1.083239 3.327669 3.852389 9 H 3.741495 3.275079 2.041793 2.041778 3.275095 10 H 3.408776 3.852379 3.327695 1.083240 2.182190 11 H 2.171235 3.414812 3.855253 2.135918 1.083520 12 N 2.724576 2.360501 1.352372 1.352341 2.360507 6 7 8 9 10 6 H 0.000000 7 H 2.507038 0.000000 8 H 4.319710 2.521181 0.000000 9 H 4.826699 4.166109 2.325235 0.000000 10 H 4.319707 4.934901 4.158962 2.325266 0.000000 11 H 2.507103 4.327302 4.934909 4.166098 2.521121 12 N 3.809780 3.339121 2.079614 1.016919 2.079615 11 12 11 H 0.000000 12 N 3.339104 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 1.415548 0.000141 -0.000002 2 6 0 0.716605 1.211786 -0.000008 3 6 0 -0.667065 1.190145 0.000013 4 6 0 -0.666822 -1.190270 -0.000011 5 6 0 0.716879 -1.211630 0.000008 6 1 0 2.500752 0.000285 0.000002 7 1 0 1.234038 2.163771 -0.000014 8 1 0 -1.285728 2.079338 0.000014 9 1 0 -2.325947 -0.000245 -0.000005 10 1 0 -1.285254 -2.079624 0.000006 11 1 0 1.234470 -2.163530 0.000019 12 7 0 -1.309028 -0.000146 -0.000003 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7831547 5.6655844 2.8618829 ********************************************************************** 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 -1.02630 -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 1.76373 1.76526 1.77668 Alpha virt. eigenvalues -- 1.81694 1.87605 1.91155 2.06880 2.08228 Alpha virt. eigenvalues -- 2.13626 2.15861 2.16482 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 3.03179 3.04327 3.17194 Alpha virt. eigenvalues -- 3.28349 3.32199 3.75443 3.86417 3.94838 Alpha virt. eigenvalues -- 3.98242 4.13670 4.22308 4.57602 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.757838 0.514052 -0.034409 -0.034410 0.514072 0.381155 2 C 0.514052 4.781385 0.544360 -0.035855 -0.018871 -0.034063 3 C -0.034409 0.544360 4.712270 -0.053546 -0.035856 0.004484 4 C -0.034410 -0.035855 -0.053546 4.712269 0.544337 0.004484 5 C 0.514072 -0.018871 -0.035856 0.544337 4.781386 -0.034062 6 H 0.381155 -0.034063 0.004484 0.004484 -0.034062 0.496697 7 H -0.026767 0.384673 -0.034469 0.000292 0.003882 -0.004563 8 H 0.003233 -0.024922 0.382043 0.003086 0.000146 -0.000107 9 H -0.000052 0.003910 -0.027775 -0.027776 0.003910 0.000013 10 H 0.003233 0.000146 0.003085 0.382042 -0.024924 -0.000107 11 H -0.026766 0.003882 0.000292 -0.034469 0.384673 -0.004562 12 N -0.042671 -0.013241 0.360874 0.360890 -0.013240 -0.000012 7 8 9 10 11 12 1 C -0.026767 0.003233 -0.000052 0.003233 -0.026766 -0.042671 2 C 0.384673 -0.024922 0.003910 0.000146 0.003882 -0.013241 3 C -0.034469 0.382043 -0.027775 0.003085 0.000292 0.360874 4 C 0.000292 0.003086 -0.027776 0.382042 -0.034469 0.360890 5 C 0.003882 0.000146 0.003910 -0.024924 0.384673 -0.013240 6 H -0.004563 -0.000107 0.000013 -0.000107 -0.004562 -0.000012 7 H 0.487336 -0.003081 -0.000105 0.000009 -0.000109 0.003386 8 H -0.003081 0.473718 -0.004808 -0.000135 0.000009 -0.040610 9 H -0.000105 -0.004808 0.358385 -0.004808 -0.000105 0.357162 10 H 0.000009 -0.000135 -0.004808 0.473717 -0.003081 -0.040609 11 H -0.000109 0.000009 -0.000105 -0.003081 0.487336 0.003386 12 N 0.003386 -0.040610 0.357162 -0.040609 0.003386 6.537151 Mulliken atomic charges: 1 1 C -0.008508 2 C -0.105456 3 C 0.178647 4 C 0.178657 5 C -0.105453 6 H 0.190643 7 H 0.189515 8 H 0.211428 9 H 0.342049 10 H 0.211430 11 H 0.189514 12 N -0.472468 Sum of Mulliken atomic charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.182136 2 C 0.084059 3 C 0.390075 4 C 0.390087 5 C 0.084062 12 N -0.130419 Sum of Mulliken charges with hydrogens summed into heavy atoms = 1.00000 Electronic spatial extent (au): = 433.1656 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.8727 Y= -0.0003 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= -0.0016 ZZZ= 0.0000 XYY= -2.8394 XXY= -0.0003 XXZ= 0.0000 XZZ= -1.7584 YZZ= -0.0003 YYZ= 0.0001 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -173.6006 YYYY= -204.3916 ZZZZ= -34.0055 XXXY= 0.0028 XXXZ= 0.0002 YYYX= 0.0015 YYYZ= -0.0003 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -64.6983 XXZZ= -51.4852 YYZZ= -53.7605 XXYZ= -0.0001 YYXZ= -0.0001 ZZXY= 0.0004 N-N= 2.159891850693D+02 E-N=-9.985015873160D+02 KE= 2.461911251954D+02 1|1|UNPC-CHWS-271|FOpt|RB3LYP|6-31G(d,p)|C5H6N1(1+)|KM1710|20-Nov-2012 |0||# opt b3lyp/6-31g(d,p) geom=connectivity||pyridiuim potimization|| 1,1|C,-0.424855191,-0.112503386,0.0000545826|C,0.9739312723,-0.1132426 477,0.00049284|C,1.6472150861,1.0957654485,-0.0000472453|C,-0.41422006 94,2.2860851411,-0.0014858806|C,-1.1247547915,1.0985567989,-0.00093188 73|H,-0.9674801019,-1.0523043459,0.0004888766|H,1.5395134184,-1.037434 6762,0.0012578294|H,2.7266241724,1.186777717,0.0002381992|H,1.44606694 31,3.1276255976,-0.001429464|H,-0.8750531367,3.2664125937,-0.002242822 |H,-2.207915706,1.1264295189,-0.0012816891|N,0.9375549843,2.2469780399 ,-0.0010243396||Version=EM64W-G09RevC.01|State=1-A|HF=-248.668074|RMSD =9.265e-009|RMSF=3.911e-005|Dipole=0.3684051,0.6380693,-0.0002862|Quad rupole=3.4545204,4.8529876,-8.307508,1.2112478,0.0029236,-0.0080277|PG =C01 [X(C5H6N1)]||@ THOUGH I SPEAK WITH THE TONGUES OF MEN AND OF ANGELS, AND HAVE NOT LOVE, I AM BECOME AS SOUNDING BRASS, A TINKLING CYMBAL. AND THOUGH I HAVE THE GIFT OF PROPHECY, AND UNDERSTAND ALL MYSTERIES, AND ALL KNOWLEDGE. AND THOUGH I HAVE ALL FAITH, SO THAT I COULD REMOVE MOUNTAINS, AND HAVE NOT LOVE, I AM NOTHING. AND THOUGH I BESTOW ALL MY GOODS TO FEED THE POOR, AND THOUGH I GIVE MY BODY TO BE BURNED, AND HAVE NOT LOVE IT PROFITETH ME NOTHING. LOVE SUFFERETH LONG, AND IS KIND, LOVE ENVIETH NOT, LOVE VAUNTETH NOT ITSELF, IS NOT PUFFED UP, DOTH NOT BEHAVE ITSELF UNSEEMLY, SEEKETH NOT HER OWN, IS NOT EASILY PROVOKED, THINKETH NO EVIL, REJOICETH NOT IN INIQUITY, BUT REJOICETH IN THE TRUTH, BEARETH ALL THINGS, BELIEVETH ALL THINGS, HOPETH ALL THINGS, ENDURETH ALL THINGS. LOVE NEVER FAILETH, BUT WHETHER THERE BE PROPHECIES, THEY SHALL FAIL, WHETHER THERE BE TONGUES, THEY SHALL CEASE, WHETHER THERE BE KNOWLEDGE, IT SHALL VANISH AWAY. FOR WE KNOW IN PART, AND WE PROPHESY IN PART. BUT WHEN THAT WHICH IS PERFECT IS COME, THEN THAT WHICH IS IN PART SHALL BE DONE AWAY. WHEN I WAS A CHILD, I SPAKE AS A CHILD, I UNDERSTOOD AS A CHILD, I THOUGHT AS A CHILD. BUT WHEN I BECAME A MAN, I PUT AWAY CHILDISH THINGS. FOR NOW WE SEE THROUGH A GLASS, DARKLY, BUT THEN FACE TO FACE. NOW I KNOW IN PART. BUT THEN SHALL I KNOW EVEN AS ALSO I AM KNOWN. AND NOW ABIDETH FAITH, HOPE AND LOVE, THESE THREE. BUT THE GREATEST OF THESE IS LOVE. I CORINTHIANS 13 Job cpu time: 0 days 0 hours 2 minutes 8.0 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 20 13:59:53 2012.