Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1660. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 09-Mar-2015 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\mh4412\Desktop\inorganic comp\part 2\pyridinium\MH_pyr idinium_opt.chk Default route: MaxDisk=10GB ---------------------------------------------------------------- # opt b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine ---------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=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=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C -0.14469 1.2299 0. C 1.25047 1.2299 0. C 1.948 2.43765 0. C 1.25035 3.64616 -0.0012 C -0.84208 2.43788 -0.00068 H -0.69445 0.27759 0.00045 H 1.79997 0.27739 0.00132 H 3.04768 2.43773 0.00063 H 1.80055 4.59831 -0.00126 H -1.94168 2.43806 -0.00086 N -0.14448 3.64609 -0.00168 H -0.43303 4.60355 -0.00203 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(4,11) 1.3948 estimate D2E/DX2 ! ! R10 R(5,10) 1.0996 estimate D2E/DX2 ! ! R11 R(5,11) 1.3951 estimate D2E/DX2 ! ! R12 R(11,12) 1.0 estimate D2E/DX2 ! ! A1 A(2,1,5) 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(3,4,11) 119.994 estimate D2E/DX2 ! ! A12 A(9,4,11) 120.0249 estimate D2E/DX2 ! ! A13 A(1,5,10) 120.008 estimate D2E/DX2 ! ! A14 A(1,5,11) 120.0 estimate D2E/DX2 ! ! A15 A(10,5,11) 119.992 estimate D2E/DX2 ! ! A16 A(4,11,5) 120.0047 estimate D2E/DX2 ! ! A17 A(4,11,12) 106.7682 estimate D2E/DX2 ! ! A18 A(5,11,12) 133.2271 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(2,1,5,10) 179.9892 estimate D2E/DX2 ! ! D6 D(2,1,5,11) 0.0149 estimate D2E/DX2 ! ! D7 D(6,1,5,10) -0.0056 estimate D2E/DX2 ! ! D8 D(6,1,5,11) -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(2,3,4,11) 0.0341 estimate D2E/DX2 ! ! D15 D(8,3,4,9) -0.0151 estimate D2E/DX2 ! ! D16 D(8,3,4,11) -179.9846 estimate D2E/DX2 ! ! D17 D(3,4,11,5) 0.0131 estimate D2E/DX2 ! ! D18 D(3,4,11,12) 179.9694 estimate D2E/DX2 ! ! D19 D(9,4,11,5) -179.9563 estimate D2E/DX2 ! ! D20 D(9,4,11,12) 0.0 estimate D2E/DX2 ! ! D21 D(1,5,11,4) -0.0376 estimate D2E/DX2 ! ! D22 D(1,5,11,12) -179.9802 estimate D2E/DX2 ! ! D23 D(10,5,11,4) 179.9881 estimate D2E/DX2 ! ! D24 D(10,5,11,12) 0.0455 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 -0.144695 1.229904 0.000000 2 6 0 1.250465 1.229904 0.000000 3 6 0 1.948003 2.437655 0.000000 4 6 0 1.250349 3.646164 -0.001199 5 6 0 -0.842077 2.437880 -0.000682 6 1 0 -0.694454 0.277587 0.000450 7 1 0 1.799973 0.277391 0.001315 8 1 0 3.047683 2.437735 0.000634 9 1 0 1.800549 4.598307 -0.001258 10 1 0 -1.941681 2.438063 -0.000862 11 7 0 -0.144476 3.646086 -0.001678 12 1 0 -0.433029 4.603549 -0.002026 --------------------------------------------------------------------- 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 2.165365 3.413128 3.889684 3.412999 1.099604 11 N 2.416183 2.789946 2.416356 1.394825 1.395138 12 H 3.385945 3.770364 3.218761 1.936582 2.203962 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 2.494641 4.320704 4.989364 4.320988 0.000000 11 N 3.413102 3.889601 3.413209 2.165606 2.165471 12 H 4.333855 4.868466 4.099527 2.233585 2.639198 11 12 11 N 0.000000 12 H 1.000000 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 1.103385 -0.885140 0.000012 2 6 0 1.337444 0.490246 -0.000345 3 6 0 0.263833 1.380517 0.000200 4 6 0 -1.044590 0.895497 -0.000097 5 6 0 -0.204467 -1.369981 0.000232 6 1 0 1.949974 -1.586873 0.000032 7 1 0 2.368646 0.872168 0.000259 8 1 0 0.448243 2.464625 0.000553 9 1 0 -1.890934 1.597635 0.000274 10 1 0 -0.389123 -2.453970 0.000333 11 7 0 -1.278517 -0.479573 -0.000219 12 1 0 -2.270819 -0.603407 0.000080 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6888542 5.4839974 2.7922740 Standard basis: 6-31G(d,p) (6D, 7F) There are 120 symmetry adapted cartesian basis functions of A symmetry. There are 120 symmetry adapted basis functions of A symmetry. 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 213.3604325867 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 8.36D-04 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=27367172. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -248.654950568 A.U. after 13 cycles NFock= 13 Conv=0.10D-07 -V/T= 2.0113 ********************************************************************** 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 -- -14.63829 -10.46824 -10.46266 -10.41894 -10.41154 Alpha occ. eigenvalues -- -10.40904 -1.19574 -1.02615 -0.98331 -0.86891 Alpha occ. eigenvalues -- -0.84730 -0.78121 -0.70767 -0.69360 -0.66235 Alpha occ. eigenvalues -- -0.64436 -0.62782 -0.57479 -0.57050 -0.50855 Alpha occ. eigenvalues -- -0.47614 Alpha virt. eigenvalues -- -0.26540 -0.22127 -0.12413 -0.07764 -0.07226 Alpha virt. eigenvalues -- -0.05194 -0.04662 -0.01334 0.01199 0.05260 Alpha virt. eigenvalues -- 0.06248 0.09144 0.10312 0.23140 0.25233 Alpha virt. eigenvalues -- 0.29964 0.31259 0.33441 0.36157 0.38519 Alpha virt. eigenvalues -- 0.39149 0.39931 0.40003 0.41146 0.44041 Alpha virt. eigenvalues -- 0.45651 0.49111 0.58721 0.60002 0.61110 Alpha virt. eigenvalues -- 0.61880 0.63225 0.64177 0.70219 0.71293 Alpha virt. eigenvalues -- 0.75725 0.78650 0.86707 0.88502 0.93036 Alpha virt. eigenvalues -- 0.96082 1.01693 1.04275 1.06285 1.16242 Alpha virt. eigenvalues -- 1.17460 1.19569 1.20000 1.21773 1.27124 Alpha virt. eigenvalues -- 1.49613 1.51598 1.54206 1.65227 1.66574 Alpha virt. eigenvalues -- 1.71505 1.74103 1.74927 1.76239 1.76415 Alpha virt. eigenvalues -- 1.80805 1.81526 1.88283 2.03159 2.06843 Alpha virt. eigenvalues -- 2.07096 2.14974 2.15502 2.18341 2.21427 Alpha virt. eigenvalues -- 2.21539 2.22583 2.23648 2.26150 2.26472 Alpha virt. eigenvalues -- 2.30500 2.36097 2.37163 2.37713 2.44738 Alpha virt. eigenvalues -- 2.54695 2.55376 2.60706 2.74626 2.80525 Alpha virt. eigenvalues -- 2.92283 3.00131 3.00708 3.02747 3.14549 Alpha virt. eigenvalues -- 3.24550 3.31056 3.70111 3.89048 3.93681 Alpha virt. eigenvalues -- 3.96785 4.13588 4.20516 4.54990 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.794344 0.510339 -0.024348 -0.034900 0.540189 0.381609 2 C 0.510339 4.755400 0.519690 -0.032848 -0.033084 -0.027270 3 C -0.024348 0.519690 4.773316 0.537772 -0.033053 0.003987 4 C -0.034900 -0.032848 0.537772 4.771028 -0.049267 0.000220 5 C 0.540189 -0.033084 -0.033053 -0.049267 4.716684 -0.032377 6 H 0.381609 -0.027270 0.003987 0.000220 -0.032377 0.485469 7 H -0.033532 0.377386 -0.033076 0.004502 0.004285 -0.004555 8 H 0.004157 -0.027409 0.381282 -0.034278 0.000167 -0.000115 9 H 0.000162 0.003269 -0.024301 0.377737 0.002455 0.000007 10 H -0.027894 0.003382 0.000166 0.002438 0.378966 -0.003295 11 N -0.010602 -0.040284 -0.013954 0.346635 0.333274 0.002909 12 H 0.002717 -0.000036 0.004048 -0.031541 -0.020122 -0.000062 7 8 9 10 11 12 1 C -0.033532 0.004157 0.000162 -0.027894 -0.010602 0.002717 2 C 0.377386 -0.027409 0.003269 0.003382 -0.040284 -0.000036 3 C -0.033076 0.381282 -0.024301 0.000166 -0.013954 0.004048 4 C 0.004502 -0.034278 0.377737 0.002438 0.346635 -0.031541 5 C 0.004285 0.000167 0.002455 0.378966 0.333274 -0.020122 6 H -0.004555 -0.000115 0.000007 -0.003295 0.002909 -0.000062 7 H 0.497856 -0.004726 -0.000109 -0.000108 -0.000034 0.000011 8 H -0.004726 0.492024 -0.003157 0.000007 0.003192 -0.000118 9 H -0.000109 -0.003157 0.470002 -0.000085 -0.037229 -0.004345 10 H -0.000108 0.000007 -0.000085 0.466854 -0.035812 -0.002335 11 N -0.000034 0.003192 -0.037229 -0.035812 6.575599 0.358822 12 H 0.000011 -0.000118 -0.004345 -0.002335 0.358822 0.350385 Mulliken charges: 1 1 C -0.102242 2 C -0.008535 3 C -0.091527 4 C 0.142503 5 C 0.191882 6 H 0.193472 7 H 0.192100 8 H 0.188974 9 H 0.215594 10 H 0.217716 11 N -0.482515 12 H 0.342576 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.091230 2 C 0.183566 3 C 0.097447 4 C 0.358098 5 C 0.409598 11 N -0.139938 Electronic spatial extent (au): = 442.1705 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.6298 Y= -0.3994 Z= 0.0013 Tot= 1.6780 Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.6760 YY= -20.0730 ZZ= -35.6630 XY= 0.2841 XZ= -0.0006 YZ= 0.0007 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.4614 YY= 4.0643 ZZ= -11.5257 XY= 0.2841 XZ= -0.0006 YZ= 0.0007 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -12.7550 YYY= -3.0504 ZZZ= 0.0006 XYY= -1.8713 XXY= -0.5896 XXZ= 0.0044 XZZ= -1.5282 YZZ= -0.5153 YYZ= 0.0068 XYZ= 0.0010 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -178.0046 YYYY= -202.0322 ZZZZ= -34.4301 XXXY= 3.2155 XXXZ= 0.0003 YYYX= 1.1358 YYYZ= 0.0063 ZZZX= -0.0001 ZZZY= 0.0007 XXYY= -67.5680 XXZZ= -53.4046 YYZZ= -54.6245 XXYZ= 0.0035 YYXZ= -0.0001 ZZXY= 0.8571 N-N= 2.133604325867D+02 E-N=-9.930578173975D+02 KE= 2.458673609819D+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 -0.006495128 0.002538486 -0.000034605 2 6 0.004988481 -0.007382645 0.000136879 3 6 0.006679171 0.007719758 -0.000066711 4 6 -0.009688692 -0.015553801 0.000044615 5 6 -0.001320758 0.021125234 -0.000073060 6 1 0.002050524 0.011205145 0.000000661 7 1 -0.004747451 0.008224845 -0.000054400 8 1 -0.010503150 0.002619333 -0.000009897 9 1 -0.013029724 -0.005073097 -0.000019845 10 1 0.010971701 0.008495153 0.000004825 11 7 0.054970583 -0.039561099 0.000086447 12 1 -0.033875558 0.005642687 -0.000014910 ------------------------------------------------------------------- Cartesian Forces: Max 0.054970583 RMS 0.014440969 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.040620294 RMS 0.010534590 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 0.01837 0.01938 0.01974 0.02074 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 0.33718 0.33718 Eigenvalues --- 0.33720 0.33725 0.33726 0.42106 0.42123 Eigenvalues --- 0.46412 0.46453 0.46466 0.46497 0.47688 RFO step: Lambda=-2.04451543D-02 EMin= 1.75761090D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05238820 RMS(Int)= 0.00313877 Iteration 2 RMS(Cart)= 0.00299434 RMS(Int)= 0.00010445 Iteration 3 RMS(Cart)= 0.00000830 RMS(Int)= 0.00010423 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00010423 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63647 0.00190 0.00000 0.00731 0.00713 2.64360 R2 2.63584 -0.01269 0.00000 -0.02648 -0.02655 2.60930 R3 2.07796 -0.01073 0.00000 -0.03000 -0.03000 2.04797 R4 2.63562 -0.00039 0.00000 0.00293 0.00281 2.63843 R5 2.07805 -0.00950 0.00000 -0.02655 -0.02655 2.05149 R6 2.63697 -0.01291 0.00000 -0.02632 -0.02625 2.61072 R7 2.07809 -0.01050 0.00000 -0.02937 -0.02937 2.04873 R8 2.07809 -0.01091 0.00000 -0.03051 -0.03051 2.04758 R9 2.63584 -0.02820 0.00000 -0.06150 -0.06131 2.57453 R10 2.07795 -0.01097 0.00000 -0.03067 -0.03067 2.04728 R11 2.63643 -0.04062 0.00000 -0.08752 -0.08740 2.54903 R12 1.88973 0.01518 0.00000 0.03052 0.03052 1.92024 A1 2.09437 -0.00167 0.00000 -0.00067 -0.00092 2.09345 A2 2.09435 0.00481 0.00000 0.02237 0.02249 2.11684 A3 2.09447 -0.00314 0.00000 -0.02170 -0.02158 2.07290 A4 2.09455 -0.00531 0.00000 -0.00748 -0.00779 2.08676 A5 2.09406 0.00265 0.00000 0.00373 0.00388 2.09794 A6 2.09458 0.00266 0.00000 0.00376 0.00391 2.09849 A7 2.09429 -0.00724 0.00000 -0.02182 -0.02187 2.07242 A8 2.09462 0.00634 0.00000 0.02599 0.02602 2.12064 A9 2.09427 0.00090 0.00000 -0.00418 -0.00415 2.09012 A10 2.09407 0.00778 0.00000 0.04807 0.04794 2.14201 A11 2.09429 0.00261 0.00000 0.00455 0.00480 2.09909 A12 2.09483 -0.01039 0.00000 -0.05262 -0.05275 2.04208 A13 2.09453 0.00925 0.00000 0.05482 0.05479 2.14933 A14 2.09440 -0.00084 0.00000 -0.01179 -0.01173 2.08266 A15 2.09426 -0.00841 0.00000 -0.04303 -0.04306 2.05119 A16 2.09448 0.01245 0.00000 0.03721 0.03750 2.13198 A17 1.86346 0.02288 0.00000 0.14271 0.14256 2.00601 A18 2.32525 -0.03533 0.00000 -0.17991 -0.18006 2.14519 D1 0.00056 -0.00002 0.00000 -0.00041 -0.00041 0.00015 D2 3.14078 0.00003 0.00000 0.00056 0.00055 3.14133 D3 -3.14112 -0.00002 0.00000 -0.00041 -0.00040 -3.14152 D4 -0.00091 0.00002 0.00000 0.00056 0.00056 -0.00035 D5 3.14140 -0.00001 0.00000 0.00006 0.00009 3.14149 D6 0.00026 -0.00001 0.00000 -0.00018 -0.00017 0.00009 D7 -0.00010 0.00000 0.00000 0.00006 0.00008 -0.00002 D8 -3.14124 -0.00001 0.00000 -0.00018 -0.00018 -3.14142 D9 -0.00099 0.00003 0.00000 0.00073 0.00073 -0.00027 D10 3.14093 0.00002 0.00000 0.00050 0.00050 3.14143 D11 -3.14120 -0.00001 0.00000 -0.00024 -0.00024 -3.14145 D12 0.00072 -0.00002 0.00000 -0.00047 -0.00047 0.00025 D13 -3.14153 -0.00001 0.00000 -0.00012 -0.00009 3.14157 D14 0.00060 -0.00002 0.00000 -0.00045 -0.00045 0.00015 D15 -0.00026 0.00000 0.00000 0.00012 0.00014 -0.00013 D16 -3.14132 -0.00001 0.00000 -0.00021 -0.00022 -3.14155 D17 0.00023 0.00000 0.00000 -0.00013 -0.00013 0.00010 D18 3.14106 -0.00001 0.00000 0.00018 0.00023 3.14129 D19 -3.14083 -0.00002 0.00000 -0.00049 -0.00050 -3.14133 D20 0.00000 -0.00002 0.00000 -0.00018 -0.00013 -0.00013 D21 -0.00066 0.00001 0.00000 0.00044 0.00044 -0.00022 D22 -3.14125 -0.00002 0.00000 -0.00018 -0.00013 -3.14138 D23 3.14138 0.00001 0.00000 0.00017 0.00017 3.14156 D24 0.00079 -0.00003 0.00000 -0.00045 -0.00040 0.00039 Item Value Threshold Converged? Maximum Force 0.040620 0.000450 NO RMS Force 0.010535 0.000300 NO Maximum Displacement 0.197605 0.001800 NO RMS Displacement 0.053572 0.001200 NO Predicted change in Energy=-1.109305D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.137320 1.246467 0.000053 2 6 0 1.261441 1.224636 0.000357 3 6 0 1.969152 2.428179 -0.000029 4 6 0 1.261699 3.614835 -0.001028 5 6 0 -0.807829 2.453519 -0.000804 6 1 0 -0.714498 0.329215 0.000401 7 1 0 1.792864 0.277998 0.001276 8 1 0 3.053110 2.447992 0.000342 9 1 0 1.744654 4.584783 -0.001353 10 1 0 -1.888437 2.530892 -0.001166 11 7 0 -0.100623 3.602155 -0.001446 12 1 0 -0.537597 4.519550 -0.001908 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398931 0.000000 3 C 2.415299 1.396199 0.000000 4 C 2.750713 2.390199 1.381536 0.000000 5 C 1.380781 2.406664 2.777096 2.373099 0.000000 6 H 1.083737 2.169358 3.406997 3.834143 2.126354 7 H 2.159524 1.085604 2.157397 3.378849 3.390649 8 H 3.409179 2.169488 1.084139 2.137914 3.860942 9 H 3.832256 3.394715 2.168258 1.083534 3.325275 10 H 2.171672 3.409991 3.858956 3.331409 1.083375 11 N 2.355975 2.740040 2.379536 1.362381 1.348890 12 H 3.297469 3.754064 3.264602 2.013945 2.083629 6 7 8 9 10 6 H 0.000000 7 H 2.507885 0.000000 8 H 4.322509 2.509401 0.000000 9 H 4.915007 4.307056 2.505582 0.000000 10 H 2.495099 4.315961 4.942242 4.173466 0.000000 11 N 3.330013 3.825614 3.358292 2.090599 2.084198 12 H 4.194069 4.839610 4.145423 2.283183 2.404066 11 12 11 N 0.000000 12 H 1.016150 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 0.468861 -1.316643 0.000011 2 6 0 1.394367 -0.267621 -0.000089 3 6 0 0.939415 1.052376 0.000052 4 6 0 -0.422272 1.285722 -0.000034 5 6 0 -0.884323 -1.041961 0.000069 6 1 0 0.791022 -2.351389 -0.000031 7 1 0 2.459231 -0.478807 0.000111 8 1 0 1.628709 1.889173 0.000132 9 1 0 -0.845714 2.283090 0.000091 10 1 0 -1.645313 -1.813062 0.000056 11 7 0 -1.297869 0.241973 -0.000079 12 1 0 -2.279132 0.505948 0.000134 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8183045 5.6306328 2.8614652 Standard basis: 6-31G(d,p) (6D, 7F) There are 120 symmetry adapted cartesian basis functions of A symmetry. There are 120 symmetry adapted basis functions of A symmetry. 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 215.9731285396 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 7.61D-04 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mh4412\Desktop\inorganic comp\part 2\pyridinium\MH_pyridinium_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.963393 0.000000 0.000002 0.268094 Ang= 31.10 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=27367172. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -248.667178078 A.U. after 12 cycles NFock= 12 Conv=0.65D-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 0.000865594 -0.004976309 -0.000009767 2 6 -0.002041498 -0.000889815 0.000038649 3 6 -0.000079086 -0.000366665 -0.000020165 4 6 -0.002859144 0.001911595 0.000007970 5 6 -0.005689731 0.003377235 -0.000025608 6 1 0.000250584 -0.000156491 0.000004877 7 1 -0.000437020 0.000121917 -0.000014342 8 1 -0.000450889 0.000575028 0.000000015 9 1 -0.001629538 0.000711709 -0.000006266 10 1 0.000052006 0.001230838 0.000004386 11 7 0.020387115 0.001965121 0.000029703 12 1 -0.008368392 -0.003504163 -0.000009452 ------------------------------------------------------------------- Cartesian Forces: Max 0.020387115 RMS 0.004060435 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010743797 RMS 0.002290796 Search for a local minimum. Step number 2 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.22D-02 DEPred=-1.11D-02 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 2.91D-01 DXNew= 5.0454D-01 8.7262D-01 Trust test= 1.10D+00 RLast= 2.91D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01758 0.01833 0.01950 0.01987 0.02071 Eigenvalues --- 0.02153 0.02155 0.02155 0.02156 0.13268 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16143 Eigenvalues --- 0.21801 0.22000 0.22353 0.33714 0.33719 Eigenvalues --- 0.33720 0.33726 0.34163 0.41329 0.42323 Eigenvalues --- 0.45955 0.46443 0.46471 0.47553 0.50507 RFO step: Lambda=-9.54351996D-04 EMin= 1.75800289D-02 Quartic linear search produced a step of 0.18663. Iteration 1 RMS(Cart)= 0.01629482 RMS(Int)= 0.00050482 Iteration 2 RMS(Cart)= 0.00049666 RMS(Int)= 0.00002737 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00002737 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64360 -0.00089 0.00133 -0.00283 -0.00154 2.64206 R2 2.60930 0.00273 -0.00495 0.01149 0.00654 2.61584 R3 2.04797 0.00000 -0.00560 0.00498 -0.00061 2.04735 R4 2.63843 0.00334 0.00052 0.00834 0.00882 2.64726 R5 2.05149 -0.00032 -0.00496 0.00329 -0.00166 2.04983 R6 2.61072 0.00123 -0.00490 0.00705 0.00215 2.61288 R7 2.04873 -0.00044 -0.00548 0.00334 -0.00214 2.04658 R8 2.04758 -0.00009 -0.00569 0.00476 -0.00093 2.04665 R9 2.57453 -0.00664 -0.01144 -0.00767 -0.01907 2.55546 R10 2.04728 0.00004 -0.00572 0.00522 -0.00050 2.04678 R11 2.54903 0.00143 -0.01631 0.01734 0.00108 2.55011 R12 1.92024 0.00044 0.00570 -0.00379 0.00191 1.92215 A1 2.09345 -0.00296 -0.00017 -0.01375 -0.01396 2.07949 A2 2.11684 0.00118 0.00420 0.00042 0.00464 2.12148 A3 2.07290 0.00178 -0.00403 0.01333 0.00932 2.08222 A4 2.08676 0.00080 -0.00145 0.00765 0.00611 2.09287 A5 2.09794 -0.00073 0.00072 -0.00624 -0.00548 2.09246 A6 2.09849 -0.00007 0.00073 -0.00140 -0.00063 2.09786 A7 2.07242 0.00114 -0.00408 0.01001 0.00589 2.07831 A8 2.12064 0.00003 0.00486 -0.00348 0.00139 2.12203 A9 2.09012 -0.00117 -0.00077 -0.00653 -0.00728 2.08284 A10 2.14201 0.00326 0.00895 0.01289 0.02181 2.16382 A11 2.09909 -0.00288 0.00090 -0.01823 -0.01730 2.08180 A12 2.04208 -0.00038 -0.00984 0.00535 -0.00452 2.03757 A13 2.14933 0.00136 0.01023 -0.00060 0.00960 2.15893 A14 2.08266 -0.00019 -0.00219 0.00105 -0.00110 2.08157 A15 2.05119 -0.00116 -0.00804 -0.00044 -0.00850 2.04269 A16 2.13198 0.00409 0.00700 0.01328 0.02036 2.15234 A17 2.00601 0.00666 0.02661 0.02661 0.05317 2.05919 A18 2.14519 -0.01074 -0.03360 -0.03989 -0.07353 2.07166 D1 0.00015 -0.00001 -0.00008 -0.00006 -0.00014 0.00001 D2 3.14133 0.00001 0.00010 0.00012 0.00022 3.14155 D3 -3.14152 0.00000 -0.00008 0.00000 -0.00007 3.14159 D4 -0.00035 0.00001 0.00011 0.00018 0.00029 -0.00006 D5 3.14149 0.00000 0.00002 0.00006 0.00009 3.14159 D6 0.00009 0.00000 -0.00003 -0.00008 -0.00011 -0.00002 D7 -0.00002 0.00000 0.00001 0.00001 0.00003 0.00001 D8 -3.14142 0.00000 -0.00003 -0.00014 -0.00017 3.14159 D9 -0.00027 0.00001 0.00014 0.00012 0.00026 -0.00001 D10 3.14143 0.00001 0.00009 0.00007 0.00017 -3.14159 D11 -3.14145 0.00000 -0.00005 -0.00005 -0.00010 -3.14155 D12 0.00025 -0.00001 -0.00009 -0.00010 -0.00019 0.00006 D13 3.14157 0.00000 -0.00002 0.00003 0.00003 -3.14159 D14 0.00015 -0.00001 -0.00008 -0.00005 -0.00014 0.00001 D15 -0.00013 0.00000 0.00003 0.00008 0.00012 -0.00001 D16 -3.14155 0.00000 -0.00004 0.00000 -0.00005 3.14159 D17 0.00010 0.00000 -0.00002 -0.00009 -0.00012 -0.00002 D18 3.14129 0.00000 0.00004 0.00019 0.00026 3.14155 D19 -3.14133 -0.00001 -0.00009 -0.00017 -0.00027 3.14158 D20 -0.00013 0.00000 -0.00003 0.00011 0.00010 -0.00003 D21 -0.00022 0.00001 0.00008 0.00016 0.00024 0.00002 D22 -3.14138 0.00000 -0.00003 -0.00016 -0.00017 -3.14155 D23 3.14156 0.00000 0.00003 0.00002 0.00005 -3.14158 D24 0.00039 -0.00001 -0.00008 -0.00030 -0.00035 0.00004 Item Value Threshold Converged? Maximum Force 0.010744 0.000450 NO RMS Force 0.002291 0.000300 NO Maximum Displacement 0.065292 0.001800 NO RMS Displacement 0.016413 0.001200 NO Predicted change in Energy=-8.737208D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.140517 1.240313 0.000055 2 6 0 1.257493 1.223145 0.000466 3 6 0 1.970928 2.428733 -0.000036 4 6 0 1.273212 3.622460 -0.000948 5 6 0 -0.799799 2.457469 -0.000861 6 1 0 -0.718727 0.324095 0.000423 7 1 0 1.786449 0.276134 0.001226 8 1 0 3.053778 2.447020 0.000260 9 1 0 1.743163 4.598227 -0.001388 10 1 0 -1.878358 2.556667 -0.001236 11 7 0 -0.078860 3.598210 -0.001317 12 1 0 -0.572148 4.487747 -0.001950 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398116 0.000000 3 C 2.422921 1.400868 0.000000 4 C 2.770065 2.399367 1.382676 0.000000 5 C 1.384241 2.399168 2.770876 2.377936 0.000000 6 H 1.083412 2.171114 3.415222 3.853185 2.134914 7 H 2.154725 1.084723 2.160490 3.385457 3.383327 8 H 3.414626 2.173594 1.083005 2.133560 3.853592 9 H 3.850174 3.409847 2.181418 1.083039 3.324078 10 H 2.180110 3.407616 3.851411 3.326907 1.083111 11 N 2.358703 2.725211 2.359938 1.352290 1.349460 12 H 3.275994 3.742355 3.272121 2.038155 2.043001 6 7 8 9 10 6 H 0.000000 7 H 2.505635 0.000000 8 H 4.328811 2.513736 0.000000 9 H 4.932455 4.322311 2.519010 0.000000 10 H 2.515775 4.316439 4.933355 4.157328 0.000000 11 N 3.336054 3.809930 3.337464 2.078413 2.079183 12 H 4.166232 4.827077 4.160759 2.317945 2.331363 11 12 11 N 0.000000 12 H 1.017158 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 0.739321 -1.196956 0.000001 2 6 0 1.416597 0.026165 -0.000004 3 6 0 0.692727 1.225517 0.000000 4 6 0 -0.689077 1.176426 -0.000005 5 6 0 -0.644914 -1.201100 -0.000005 6 1 0 1.272386 -2.140154 -0.000005 7 1 0 2.501182 0.043482 0.000044 8 1 0 1.189505 2.187863 -0.000008 9 1 0 -1.325864 2.052483 -0.000005 10 1 0 -1.243130 -2.104022 -0.000009 11 7 0 -1.308117 -0.025855 0.000004 12 1 0 -2.325190 -0.038980 0.000039 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7888133 5.6663271 2.8634577 Standard basis: 6-31G(d,p) (6D, 7F) There are 120 symmetry adapted cartesian basis functions of A symmetry. There are 120 symmetry adapted basis functions of A symmetry. 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 216.0523255098 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 7.63D-04 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mh4412\Desktop\inorganic comp\part 2\pyridinium\MH_pyridinium_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.994398 0.000000 0.000000 -0.105697 Ang= -12.13 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=27367172. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -248.668041479 A.U. after 10 cycles NFock= 10 Conv=0.53D-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 -0.000225141 -0.000044653 -0.000002700 2 6 0.000248360 0.001646534 0.000004527 3 6 -0.000380297 -0.001733508 -0.000001706 4 6 0.000188922 0.000232067 0.000000912 5 6 -0.001262795 -0.001899167 0.000001581 6 1 0.000111027 -0.000181788 0.000000617 7 1 0.000501090 -0.000087324 -0.000002268 8 1 0.000386080 -0.000284975 0.000000818 9 1 0.000181105 0.000051731 0.000000273 10 1 -0.000082374 0.000371502 0.000000190 11 7 0.000942189 0.002503937 -0.000000888 12 1 -0.000608165 -0.000574357 -0.000001354 ------------------------------------------------------------------- Cartesian Forces: Max 0.002503937 RMS 0.000742331 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001915210 RMS 0.000438606 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 Update second derivatives using D2CorX and points 1 2 3 DE= -8.63D-04 DEPred=-8.74D-04 R= 9.88D-01 TightC=F SS= 1.41D+00 RLast= 1.03D-01 DXNew= 8.4853D-01 3.0853D-01 Trust test= 9.88D-01 RLast= 1.03D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01758 0.01831 0.01953 0.01991 0.02070 Eigenvalues --- 0.02153 0.02155 0.02155 0.02156 0.12820 Eigenvalues --- 0.16000 0.16000 0.16000 0.16117 0.16291 Eigenvalues --- 0.21793 0.22038 0.22364 0.33719 0.33719 Eigenvalues --- 0.33726 0.33738 0.34211 0.41993 0.43257 Eigenvalues --- 0.45988 0.46455 0.47170 0.47527 0.50536 RFO step: Lambda=-3.10772552D-05 EMin= 1.75814843D-02 Quartic linear search produced a step of 0.04664. Iteration 1 RMS(Cart)= 0.00232391 RMS(Int)= 0.00000521 Iteration 2 RMS(Cart)= 0.00000523 RMS(Int)= 0.00000061 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000061 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64206 0.00034 -0.00007 0.00065 0.00058 2.64264 R2 2.61584 0.00014 0.00030 0.00004 0.00035 2.61618 R3 2.04735 0.00009 -0.00003 0.00018 0.00015 2.04751 R4 2.64726 -0.00138 0.00041 -0.00363 -0.00322 2.64404 R5 2.04983 0.00032 -0.00008 0.00093 0.00085 2.05068 R6 2.61288 0.00077 0.00010 0.00148 0.00158 2.61446 R7 2.04658 0.00038 -0.00010 0.00112 0.00102 2.04760 R8 2.04665 0.00013 -0.00004 0.00029 0.00024 2.04689 R9 2.55546 0.00077 -0.00089 0.00230 0.00141 2.55687 R10 2.04678 0.00012 -0.00002 0.00024 0.00022 2.04700 R11 2.55011 0.00192 0.00005 0.00412 0.00417 2.55428 R12 1.92215 -0.00021 0.00009 -0.00038 -0.00029 1.92186 A1 2.07949 -0.00006 -0.00065 -0.00011 -0.00076 2.07873 A2 2.12148 -0.00016 0.00022 -0.00104 -0.00082 2.12066 A3 2.08222 0.00023 0.00043 0.00115 0.00158 2.08380 A4 2.09287 0.00068 0.00028 0.00200 0.00228 2.09515 A5 2.09246 0.00006 -0.00026 0.00170 0.00145 2.09391 A6 2.09786 -0.00074 -0.00003 -0.00370 -0.00373 2.09413 A7 2.07831 0.00013 0.00027 -0.00034 -0.00006 2.07825 A8 2.12203 -0.00037 0.00006 -0.00186 -0.00180 2.12024 A9 2.08284 0.00023 -0.00034 0.00220 0.00186 2.08470 A10 2.16382 -0.00008 0.00102 -0.00136 -0.00034 2.16348 A11 2.08180 -0.00012 -0.00081 0.00033 -0.00048 2.08131 A12 2.03757 0.00021 -0.00021 0.00103 0.00082 2.03839 A13 2.15893 0.00051 0.00045 0.00260 0.00304 2.16197 A14 2.08157 -0.00027 -0.00005 -0.00060 -0.00065 2.08091 A15 2.04269 -0.00024 -0.00040 -0.00199 -0.00239 2.04030 A16 2.15234 -0.00035 0.00095 -0.00128 -0.00033 2.15202 A17 2.05919 0.00096 0.00248 0.00414 0.00662 2.06581 A18 2.07166 -0.00060 -0.00343 -0.00287 -0.00630 2.06536 D1 0.00001 0.00000 -0.00001 -0.00002 -0.00003 -0.00002 D2 3.14155 0.00000 0.00001 0.00004 0.00005 -3.14159 D3 3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14158 D4 -0.00006 0.00000 0.00001 0.00005 0.00006 0.00000 D5 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14159 D6 -0.00002 0.00000 0.00000 0.00003 0.00003 0.00001 D7 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 D8 3.14159 0.00000 -0.00001 0.00002 0.00001 -3.14158 D9 -0.00001 0.00000 0.00001 0.00002 0.00003 0.00002 D10 -3.14159 0.00000 0.00001 0.00001 0.00001 -3.14157 D11 -3.14155 0.00000 0.00000 -0.00004 -0.00005 3.14159 D12 0.00006 0.00000 -0.00001 -0.00005 -0.00006 0.00000 D13 -3.14159 0.00000 0.00000 -0.00001 0.00000 3.14159 D14 0.00001 0.00000 -0.00001 -0.00002 -0.00003 -0.00001 D15 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 D16 3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14158 D17 -0.00002 0.00000 -0.00001 0.00003 0.00002 0.00001 D18 3.14155 0.00000 0.00001 0.00003 0.00005 -3.14159 D19 3.14158 0.00000 -0.00001 0.00002 0.00000 3.14159 D20 -0.00003 0.00000 0.00000 0.00002 0.00003 -0.00001 D21 0.00002 0.00000 0.00001 -0.00004 -0.00002 0.00000 D22 -3.14155 0.00000 -0.00001 -0.00004 -0.00005 3.14159 D23 -3.14158 0.00000 0.00000 -0.00001 -0.00001 -3.14159 D24 0.00004 0.00000 -0.00002 -0.00002 -0.00003 0.00001 Item Value Threshold Converged? Maximum Force 0.001915 0.000450 NO RMS Force 0.000439 0.000300 NO Maximum Displacement 0.009453 0.001800 NO RMS Displacement 0.002323 0.001200 NO Predicted change in Energy=-1.735494D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.141163 1.240128 0.000058 2 6 0 1.257174 1.224561 0.000483 3 6 0 1.971111 2.427873 -0.000031 4 6 0 1.274254 3.623070 -0.000937 5 6 0 -0.801003 2.457189 -0.000850 6 1 0 -0.717610 0.322704 0.000424 7 1 0 1.788806 0.278532 0.001194 8 1 0 3.054550 2.442993 0.000264 9 1 0 1.745637 4.598288 -0.001381 10 1 0 -1.879410 2.559263 -0.001228 11 7 0 -0.078581 3.599605 -0.001317 12 1 0 -0.577150 4.486015 -0.001985 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398423 0.000000 3 C 2.423312 1.399167 0.000000 4 C 2.771610 2.398570 1.383512 0.000000 5 C 1.384424 2.399055 2.772269 2.380330 0.000000 6 H 1.083494 2.170972 3.414815 3.854860 2.136115 7 H 2.156257 1.085174 2.157059 3.383888 3.384325 8 H 3.414596 2.171437 1.083545 2.135892 3.855579 9 H 3.851916 3.408906 2.182096 1.083168 3.327112 10 H 2.182114 3.408752 3.852762 3.328255 1.083227 11 N 2.360308 2.724900 2.360973 1.353039 1.351668 12 H 3.275038 3.741903 3.275604 2.042639 2.041138 6 7 8 9 10 6 H 0.000000 7 H 2.506805 0.000000 8 H 4.327218 2.507389 0.000000 9 H 4.934391 4.319973 2.521618 0.000000 10 H 2.520313 4.319437 4.935330 4.159157 0.000000 11 N 3.338629 3.810074 3.339800 2.079696 2.079735 12 H 4.165681 4.827076 4.166916 2.325499 2.325565 11 12 11 N 0.000000 12 H 1.017003 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 0.701604 -1.220239 -0.000003 2 6 0 1.415612 -0.017833 0.000007 3 6 0 0.731858 1.202884 -0.000003 4 6 0 -0.651647 1.198548 0.000002 5 6 0 -0.682280 -1.181585 0.000001 6 1 0 1.206812 -2.178740 -0.000011 7 1 0 2.500697 -0.031665 0.000003 8 1 0 1.261551 2.148132 -0.000013 9 1 0 -1.259509 2.095073 -0.000002 10 1 0 -1.310878 -2.063767 -0.000003 11 7 0 -1.309079 0.015967 0.000000 12 1 0 -2.326004 0.028546 0.000001 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7835032 5.6645483 2.8617039 Standard basis: 6-31G(d,p) (6D, 7F) There are 120 symmetry adapted cartesian basis functions of A symmetry. There are 120 symmetry adapted basis functions of A symmetry. 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 215.9831150698 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 7.63D-04 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mh4412\Desktop\inorganic comp\part 2\pyridinium\MH_pyridinium_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999876 0.000000 0.000000 0.015726 Ang= 1.80 deg. Keep R1 ints in memory in canonical form, NReq=27367172. 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. SCF Done: E(RB3LYP) = -248.668059867 A.U. after 9 cycles NFock= 9 Conv=0.59D-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 -0.000341185 0.000269104 0.000000684 2 6 0.000126546 0.000247679 -0.000002114 3 6 -0.000082103 -0.000294166 0.000001049 4 6 -0.000447462 0.000182539 -0.000001264 5 6 0.000069770 -0.000828550 -0.000000386 6 1 0.000041468 -0.000062584 0.000000410 7 1 0.000043430 -0.000024902 0.000000293 8 1 -0.000008094 -0.000014308 0.000000436 9 1 0.000040405 0.000027721 0.000000060 10 1 0.000000602 0.000116223 -0.000000032 11 7 0.000436464 0.000433793 0.000000738 12 1 0.000120158 -0.000052549 0.000000126 ------------------------------------------------------------------- Cartesian Forces: Max 0.000828550 RMS 0.000217599 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000464380 RMS 0.000110214 Search for a local minimum. Step number 4 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.84D-05 DEPred=-1.74D-05 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 1.29D-02 DXNew= 8.4853D-01 3.8707D-02 Trust test= 1.06D+00 RLast= 1.29D-02 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 0.02156 0.12572 Eigenvalues --- 0.15879 0.16000 0.16000 0.16126 0.16296 Eigenvalues --- 0.21739 0.21954 0.22683 0.33694 0.33720 Eigenvalues --- 0.33725 0.33774 0.34159 0.40294 0.42041 Eigenvalues --- 0.44788 0.46273 0.47459 0.49022 0.50866 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-1.10284997D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.08028 -0.08028 Iteration 1 RMS(Cart)= 0.00040237 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64264 0.00007 0.00005 0.00015 0.00020 2.64284 R2 2.61618 -0.00034 0.00003 -0.00080 -0.00077 2.61541 R3 2.04751 0.00003 0.00001 0.00007 0.00008 2.04759 R4 2.64404 -0.00019 -0.00026 -0.00035 -0.00061 2.64343 R5 2.05068 0.00004 0.00007 0.00009 0.00016 2.05084 R6 2.61446 0.00012 0.00013 0.00021 0.00034 2.61479 R7 2.04760 -0.00001 0.00008 -0.00008 0.00000 2.04760 R8 2.04689 0.00004 0.00002 0.00010 0.00012 2.04701 R9 2.55687 -0.00040 0.00011 -0.00102 -0.00091 2.55596 R10 2.04700 0.00001 0.00002 0.00000 0.00002 2.04702 R11 2.55428 0.00046 0.00034 0.00089 0.00123 2.55551 R12 1.92186 -0.00010 -0.00002 -0.00020 -0.00023 1.92163 A1 2.07873 -0.00010 -0.00006 -0.00048 -0.00054 2.07819 A2 2.12066 -0.00002 -0.00007 -0.00018 -0.00025 2.12041 A3 2.08380 0.00012 0.00013 0.00066 0.00079 2.08458 A4 2.09515 0.00006 0.00018 0.00018 0.00036 2.09551 A5 2.09391 0.00000 0.00012 0.00001 0.00012 2.09403 A6 2.09413 -0.00006 -0.00030 -0.00019 -0.00049 2.09364 A7 2.07825 0.00006 -0.00001 0.00026 0.00025 2.07850 A8 2.12024 -0.00005 -0.00014 -0.00015 -0.00029 2.11994 A9 2.08470 -0.00002 0.00015 -0.00011 0.00004 2.08474 A10 2.16348 0.00001 -0.00003 0.00008 0.00006 2.16354 A11 2.08131 -0.00007 -0.00004 -0.00035 -0.00039 2.08092 A12 2.03839 0.00006 0.00007 0.00027 0.00034 2.03872 A13 2.16197 0.00009 0.00024 0.00059 0.00083 2.16280 A14 2.08091 0.00006 -0.00005 0.00033 0.00028 2.08119 A15 2.04030 -0.00015 -0.00019 -0.00092 -0.00111 2.03919 A16 2.15202 -0.00001 -0.00003 0.00007 0.00004 2.15205 A17 2.06581 -0.00007 0.00053 -0.00057 -0.00004 2.06577 A18 2.06536 0.00008 -0.00051 0.00051 0.00000 2.06536 D1 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D2 -3.14159 0.00000 0.00000 -0.00001 0.00000 3.14159 D3 3.14158 0.00000 0.00000 0.00002 0.00002 -3.14159 D4 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 D5 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D6 0.00001 0.00000 0.00000 -0.00002 -0.00002 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -3.14158 0.00000 0.00000 -0.00002 -0.00001 3.14159 D9 0.00002 0.00000 0.00000 -0.00003 -0.00002 0.00000 D10 -3.14157 0.00000 0.00000 -0.00002 -0.00002 3.14159 D11 3.14159 0.00000 0.00000 0.00001 0.00000 -3.14159 D12 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00000 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 3.14158 0.00000 0.00000 0.00002 0.00002 -3.14159 D17 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D18 -3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D20 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D21 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 D22 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14159 D23 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 Item Value Threshold Converged? Maximum Force 0.000464 0.000450 NO RMS Force 0.000110 0.000300 YES Maximum Displacement 0.001243 0.001800 YES RMS Displacement 0.000402 0.001200 YES Predicted change in Energy=-9.732176D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.141486 1.239857 0.000058 2 6 0 1.256961 1.224797 0.000471 3 6 0 1.970735 2.427830 -0.000032 4 6 0 1.274092 3.623357 -0.000942 5 6 0 -0.800915 2.456678 -0.000855 6 1 0 -0.717399 0.322046 0.000436 7 1 0 1.789093 0.278954 0.001187 8 1 0 3.054178 2.442632 0.000277 9 1 0 1.745696 4.598541 -0.001379 10 1 0 -1.879228 2.559842 -0.001226 11 7 0 -0.078259 3.599714 -0.001318 12 1 0 -0.576854 4.485972 -0.001985 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398528 0.000000 3 C 2.423377 1.398844 0.000000 4 C 2.772171 2.398622 1.383689 0.000000 5 C 1.384016 2.398413 2.771800 2.380503 0.000000 6 H 1.083537 2.170957 3.414731 3.855476 2.136266 7 H 2.156495 1.085257 2.156540 3.383823 3.383877 8 H 3.414518 2.170970 1.083544 2.136076 3.855118 9 H 3.852560 3.408961 2.182345 1.083233 3.327582 10 H 2.182226 3.408524 3.852226 3.327836 1.083238 11 N 2.360704 2.724527 2.360442 1.352557 1.352318 12 H 3.275181 3.741410 3.275081 2.042084 2.041626 6 7 8 9 10 6 H 0.000000 7 H 2.506863 0.000000 8 H 4.326855 2.506380 0.000000 9 H 4.935104 4.319805 2.521918 0.000000 10 H 2.521425 4.319611 4.934799 4.158891 0.000000 11 N 3.339403 3.809784 3.339311 2.079535 2.079622 12 H 4.166298 4.826667 4.166490 2.325276 2.325115 11 12 11 N 0.000000 12 H 1.016883 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 0.722152 -1.208593 0.000000 2 6 0 1.415418 0.006012 -0.000001 3 6 0 0.711366 1.214760 0.000000 4 6 0 -0.672054 1.187471 -0.000001 5 6 0 -0.661776 -1.193009 -0.000001 6 1 0 1.244030 -2.158170 0.000004 7 1 0 2.500664 0.010985 0.000002 8 1 0 1.225343 2.168645 0.000003 9 1 0 -1.294792 2.073808 0.000001 10 1 0 -1.276334 -2.085042 0.000001 11 7 0 -1.309084 -0.005678 0.000001 12 1 0 -2.325956 -0.010325 0.000003 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7832150 5.6655132 2.8618795 Standard basis: 6-31G(d,p) (6D, 7F) There are 120 symmetry adapted cartesian basis functions of A symmetry. There are 120 symmetry adapted basis functions of A symmetry. 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 215.9886727602 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 7.63D-04 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mh4412\Desktop\inorganic comp\part 2\pyridinium\MH_pyridinium_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999965 0.000000 0.000000 -0.008426 Ang= -0.97 deg. Keep R1 ints in memory in canonical form, NReq=27367172. 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. SCF Done: E(RB3LYP) = -248.668060827 A.U. after 8 cycles NFock= 8 Conv=0.52D-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 -0.000157886 0.000132183 -0.000000438 2 6 0.000155603 0.000019539 0.000000603 3 6 0.000062147 -0.000096721 -0.000000216 4 6 -0.000160838 0.000072092 0.000000440 5 6 0.000017911 -0.000162384 0.000000688 6 1 0.000014366 -0.000003513 -0.000000133 7 1 -0.000014562 0.000002318 -0.000000120 8 1 -0.000006185 0.000004502 -0.000000141 9 1 0.000025563 -0.000011339 -0.000000051 10 1 0.000000119 0.000032287 -0.000000100 11 7 0.000032989 0.000002187 -0.000000438 12 1 0.000030774 0.000008851 -0.000000094 ------------------------------------------------------------------- Cartesian Forces: Max 0.000162384 RMS 0.000062895 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000121689 RMS 0.000030037 Search for a local minimum. Step number 5 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -9.61D-07 DEPred=-9.73D-07 R= 9.87D-01 Trust test= 9.87D-01 RLast= 2.71D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 0 Eigenvalues --- 0.01758 0.01831 0.01954 0.01991 0.02070 Eigenvalues --- 0.02153 0.02155 0.02155 0.02156 0.12321 Eigenvalues --- 0.14428 0.16000 0.16077 0.16212 0.16324 Eigenvalues --- 0.21691 0.22081 0.23772 0.33670 0.33721 Eigenvalues --- 0.33750 0.33781 0.34155 0.35181 0.42065 Eigenvalues --- 0.45103 0.46253 0.47507 0.51166 0.52011 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-9.03798100D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.16285 -0.16755 0.00470 Iteration 1 RMS(Cart)= 0.00009916 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64284 0.00012 0.00003 0.00029 0.00032 2.64316 R2 2.61541 -0.00010 -0.00013 -0.00017 -0.00030 2.61511 R3 2.04759 0.00000 0.00001 -0.00002 0.00000 2.04758 R4 2.64343 -0.00005 -0.00008 -0.00009 -0.00018 2.64325 R5 2.05084 -0.00001 0.00002 -0.00003 -0.00001 2.05083 R6 2.61479 0.00008 0.00005 0.00019 0.00024 2.61503 R7 2.04760 -0.00001 0.00000 0.00000 -0.00001 2.04759 R8 2.04701 0.00000 0.00002 0.00000 0.00002 2.04703 R9 2.55596 -0.00006 -0.00015 -0.00004 -0.00019 2.55577 R10 2.04702 0.00000 0.00000 0.00002 0.00002 2.04704 R11 2.55551 0.00002 0.00018 0.00000 0.00018 2.55569 R12 1.92163 -0.00001 -0.00004 -0.00001 -0.00004 1.92159 A1 2.07819 0.00003 -0.00008 0.00018 0.00009 2.07828 A2 2.12041 -0.00003 -0.00004 -0.00016 -0.00019 2.12022 A3 2.08458 0.00000 0.00012 -0.00002 0.00010 2.08469 A4 2.09551 -0.00002 0.00005 -0.00005 0.00000 2.09551 A5 2.09403 0.00000 0.00001 -0.00006 -0.00005 2.09399 A6 2.09364 0.00002 -0.00006 0.00011 0.00005 2.09369 A7 2.07850 -0.00003 0.00004 -0.00017 -0.00012 2.07837 A8 2.11994 0.00002 -0.00004 0.00011 0.00007 2.12001 A9 2.08474 0.00001 0.00000 0.00006 0.00006 2.08480 A10 2.16354 -0.00004 0.00001 -0.00028 -0.00027 2.16327 A11 2.08092 0.00002 -0.00006 0.00015 0.00009 2.08101 A12 2.03872 0.00002 0.00005 0.00013 0.00018 2.03890 A13 2.16280 0.00004 0.00012 0.00024 0.00036 2.16316 A14 2.08119 -0.00001 0.00005 -0.00013 -0.00008 2.08111 A15 2.03919 -0.00003 -0.00017 -0.00011 -0.00028 2.03892 A16 2.15205 0.00001 0.00001 0.00002 0.00003 2.15209 A17 2.06577 -0.00004 -0.00004 -0.00015 -0.00019 2.06558 A18 2.06536 0.00002 0.00003 0.00013 0.00016 2.06552 D1 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D3 -3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14159 D9 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 D10 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14159 D11 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D14 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 -3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14159 D17 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 D18 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14159 D19 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 D22 -3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000122 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.000336 0.001800 YES RMS Displacement 0.000099 0.001200 YES Predicted change in Energy=-8.873999D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3985 -DE/DX = 0.0001 ! ! R2 R(1,5) 1.384 -DE/DX = -0.0001 ! ! R3 R(1,6) 1.0835 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3988 -DE/DX = -0.0001 ! ! R5 R(2,7) 1.0853 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3837 -DE/DX = 0.0001 ! ! R7 R(3,8) 1.0835 -DE/DX = 0.0 ! ! R8 R(4,9) 1.0832 -DE/DX = 0.0 ! ! R9 R(4,11) 1.3526 -DE/DX = -0.0001 ! ! R10 R(5,10) 1.0832 -DE/DX = 0.0 ! ! R11 R(5,11) 1.3523 -DE/DX = 0.0 ! ! R12 R(11,12) 1.0169 -DE/DX = 0.0 ! ! A1 A(2,1,5) 119.0715 -DE/DX = 0.0 ! ! A2 A(2,1,6) 121.4906 -DE/DX = 0.0 ! ! A3 A(5,1,6) 119.4379 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.0641 -DE/DX = 0.0 ! ! A5 A(1,2,7) 119.9792 -DE/DX = 0.0 ! ! A6 A(3,2,7) 119.9567 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.0892 -DE/DX = 0.0 ! ! A8 A(2,3,8) 121.4638 -DE/DX = 0.0 ! ! A9 A(4,3,8) 119.447 -DE/DX = 0.0 ! ! A10 A(3,4,9) 123.9617 -DE/DX = 0.0 ! ! A11 A(3,4,11) 119.2281 -DE/DX = 0.0 ! ! A12 A(9,4,11) 116.8102 -DE/DX = 0.0 ! ! A13 A(1,5,10) 123.9194 -DE/DX = 0.0 ! ! A14 A(1,5,11) 119.2434 -DE/DX = 0.0 ! ! A15 A(10,5,11) 116.8372 -DE/DX = 0.0 ! ! A16 A(4,11,5) 123.3037 -DE/DX = 0.0 ! ! A17 A(4,11,12) 118.3599 -DE/DX = 0.0 ! ! A18 A(5,11,12) 118.3365 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 0.0002 -DE/DX = 0.0 ! ! D2 D(5,1,2,7) -180.0001 -DE/DX = 0.0 ! ! D3 D(6,1,2,3) 180.0003 -DE/DX = 0.0 ! ! D4 D(6,1,2,7) -0.0001 -DE/DX = 0.0 ! ! D5 D(2,1,5,10) 180.0001 -DE/DX = 0.0 ! ! D6 D(2,1,5,11) -0.0003 -DE/DX = 0.0 ! ! D7 D(6,1,5,10) 0.0001 -DE/DX = 0.0 ! ! D8 D(6,1,5,11) -180.0003 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.0002 -DE/DX = 0.0 ! ! D10 D(1,2,3,8) -180.0003 -DE/DX = 0.0 ! ! D11 D(7,2,3,4) 180.0001 -DE/DX = 0.0 ! ! D12 D(7,2,3,8) 0.0001 -DE/DX = 0.0 ! ! D13 D(2,3,4,9) -180.0001 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 0.0002 -DE/DX = 0.0 ! ! D15 D(8,3,4,9) 0.0 -DE/DX = 0.0 ! ! D16 D(8,3,4,11) 180.0003 -DE/DX = 0.0 ! ! D17 D(3,4,11,5) -0.0003 -DE/DX = 0.0 ! ! D18 D(3,4,11,12) -180.0002 -DE/DX = 0.0 ! ! D19 D(9,4,11,5) 180.0 -DE/DX = 0.0 ! ! D20 D(9,4,11,12) 0.0001 -DE/DX = 0.0 ! ! D21 D(1,5,11,4) 0.0003 -DE/DX = 0.0 ! ! D22 D(1,5,11,12) 180.0002 -DE/DX = 0.0 ! ! D23 D(10,5,11,4) -180.0 -DE/DX = 0.0 ! ! D24 D(10,5,11,12) -0.0001 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.141486 1.239857 0.000058 2 6 0 1.256961 1.224797 0.000471 3 6 0 1.970735 2.427830 -0.000032 4 6 0 1.274092 3.623357 -0.000942 5 6 0 -0.800915 2.456678 -0.000855 6 1 0 -0.717399 0.322046 0.000436 7 1 0 1.789093 0.278954 0.001187 8 1 0 3.054178 2.442632 0.000277 9 1 0 1.745696 4.598541 -0.001379 10 1 0 -1.879228 2.559842 -0.001226 11 7 0 -0.078259 3.599714 -0.001318 12 1 0 -0.576854 4.485972 -0.001985 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398528 0.000000 3 C 2.423377 1.398844 0.000000 4 C 2.772171 2.398622 1.383689 0.000000 5 C 1.384016 2.398413 2.771800 2.380503 0.000000 6 H 1.083537 2.170957 3.414731 3.855476 2.136266 7 H 2.156495 1.085257 2.156540 3.383823 3.383877 8 H 3.414518 2.170970 1.083544 2.136076 3.855118 9 H 3.852560 3.408961 2.182345 1.083233 3.327582 10 H 2.182226 3.408524 3.852226 3.327836 1.083238 11 N 2.360704 2.724527 2.360442 1.352557 1.352318 12 H 3.275181 3.741410 3.275081 2.042084 2.041626 6 7 8 9 10 6 H 0.000000 7 H 2.506863 0.000000 8 H 4.326855 2.506380 0.000000 9 H 4.935104 4.319805 2.521918 0.000000 10 H 2.521425 4.319611 4.934799 4.158891 0.000000 11 N 3.339403 3.809784 3.339311 2.079535 2.079622 12 H 4.166298 4.826667 4.166490 2.325276 2.325115 11 12 11 N 0.000000 12 H 1.016883 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 0.722152 -1.208593 0.000000 2 6 0 1.415418 0.006012 -0.000001 3 6 0 0.711366 1.214760 0.000000 4 6 0 -0.672054 1.187471 -0.000001 5 6 0 -0.661776 -1.193009 -0.000001 6 1 0 1.244030 -2.158170 0.000004 7 1 0 2.500664 0.010985 0.000002 8 1 0 1.225343 2.168645 0.000003 9 1 0 -1.294792 2.073808 0.000001 10 1 0 -1.276334 -2.085042 0.000001 11 7 0 -1.309084 -0.005678 0.000001 12 1 0 -2.325956 -0.010325 0.000003 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7832150 5.6655132 2.8618795 ********************************************************************** 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 -10.45809 -10.45805 -10.41806 -10.40822 Alpha occ. eigenvalues -- -10.40821 -1.21399 -1.02631 -0.99320 -0.86406 Alpha occ. eigenvalues -- -0.85982 -0.79009 -0.70595 -0.69953 -0.66589 Alpha occ. eigenvalues -- -0.65085 -0.64061 -0.57740 -0.57432 -0.50848 Alpha occ. eigenvalues -- -0.47886 Alpha virt. eigenvalues -- -0.25841 -0.22035 -0.12817 -0.07316 -0.05981 Alpha virt. eigenvalues -- -0.04343 -0.03532 -0.00499 0.01205 0.06131 Alpha virt. eigenvalues -- 0.08174 0.09929 0.10521 0.22793 0.25361 Alpha virt. eigenvalues -- 0.31051 0.32155 0.34487 0.36223 0.38380 Alpha virt. eigenvalues -- 0.38784 0.39754 0.40257 0.41022 0.43120 Alpha virt. eigenvalues -- 0.45704 0.49005 0.59052 0.60566 0.61128 Alpha virt. eigenvalues -- 0.62264 0.63202 0.64883 0.70355 0.71889 Alpha virt. eigenvalues -- 0.76127 0.78772 0.86484 0.90177 0.94545 Alpha virt. eigenvalues -- 0.96121 1.01904 1.05306 1.05615 1.17128 Alpha virt. eigenvalues -- 1.17285 1.19579 1.19722 1.22933 1.27444 Alpha virt. eigenvalues -- 1.49194 1.52414 1.55290 1.67957 1.68148 Alpha virt. eigenvalues -- 1.74584 1.75802 1.76379 1.76530 1.77672 Alpha virt. eigenvalues -- 1.81692 1.87588 1.91154 2.06877 2.08234 Alpha virt. eigenvalues -- 2.13635 2.15860 2.16471 2.19600 2.20173 Alpha virt. eigenvalues -- 2.20809 2.22523 2.22923 2.26428 2.26479 Alpha virt. eigenvalues -- 2.27923 2.36177 2.39381 2.39822 2.45313 Alpha virt. eigenvalues -- 2.57583 2.60415 2.61734 2.83153 2.85810 Alpha virt. eigenvalues -- 2.90812 3.03115 3.03177 3.04318 3.17195 Alpha virt. eigenvalues -- 3.28334 3.32206 3.75444 3.86415 3.94836 Alpha virt. eigenvalues -- 3.98238 4.13667 4.22311 4.57602 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.781411 0.514180 -0.018863 -0.035864 0.544234 0.384660 2 C 0.514180 4.757742 0.513974 -0.034418 -0.034427 -0.026773 3 C -0.018863 0.513974 4.781456 0.544496 -0.035871 0.003884 4 C -0.035864 -0.034418 0.544496 4.712140 -0.053534 0.000292 5 C 0.544234 -0.034427 -0.035871 -0.053534 4.712266 -0.034453 6 H 0.384660 -0.026773 0.003884 0.000292 -0.034453 0.487325 7 H -0.034071 0.381147 -0.034071 0.004486 0.004487 -0.004565 8 H 0.003886 -0.026778 0.384663 -0.034455 0.000292 -0.000109 9 H 0.000146 0.003232 -0.024908 0.382045 0.003087 0.000009 10 H -0.024926 0.003234 0.000146 0.003085 0.382037 -0.003077 11 N -0.013191 -0.042683 -0.013204 0.360713 0.360903 0.003383 12 H 0.003908 -0.000051 0.003909 -0.027755 -0.027781 -0.000105 7 8 9 10 11 12 1 C -0.034071 0.003886 0.000146 -0.024926 -0.013191 0.003908 2 C 0.381147 -0.026778 0.003232 0.003234 -0.042683 -0.000051 3 C -0.034071 0.384663 -0.024908 0.000146 -0.013204 0.003909 4 C 0.004486 -0.034455 0.382045 0.003085 0.360713 -0.027755 5 C 0.004487 0.000292 0.003087 0.382037 0.360903 -0.027781 6 H -0.004565 -0.000109 0.000009 -0.003077 0.003383 -0.000105 7 H 0.496751 -0.004570 -0.000107 -0.000107 -0.000012 0.000013 8 H -0.004570 0.487333 -0.003076 0.000009 0.003385 -0.000105 9 H -0.000107 -0.003076 0.473720 -0.000135 -0.040628 -0.004805 10 H -0.000107 0.000009 -0.000135 0.473722 -0.040610 -0.004809 11 N -0.000012 0.003385 -0.040628 -0.040610 6.537381 0.357173 12 H 0.000013 -0.000105 -0.004805 -0.004809 0.357173 0.358363 Mulliken charges: 1 1 C -0.105510 2 C -0.008377 3 C -0.105610 4 C 0.178770 5 C 0.178762 6 H 0.189529 7 H 0.190620 8 H 0.189527 9 H 0.211421 10 H 0.211431 11 N -0.472610 12 H 0.342047 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.084019 2 C 0.182243 3 C 0.083917 4 C 0.390191 5 C 0.390193 11 N -0.130562 Electronic spatial extent (au): = 433.1664 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.8724 Y= -0.0091 Z= 0.0000 Tot= 1.8724 Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.7609 YY= -20.5266 ZZ= -35.4044 XY= 0.0170 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.4697 YY= 3.7040 ZZ= -11.1738 XY= 0.0170 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -13.2130 YYY= -0.0439 ZZZ= 0.0000 XYY= -2.8376 XXY= -0.0311 XXZ= 0.0001 XZZ= -1.7579 YZZ= -0.0083 YYZ= 0.0001 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -173.6035 YYYY= -204.4118 ZZZZ= -34.0052 XXXY= 0.1030 XXXZ= 0.0000 YYYX= 0.0494 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -64.6869 XXZZ= -51.4862 YYZZ= -53.7596 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0140 N-N= 2.159886727602D+02 E-N=-9.985006416955D+02 KE= 2.461911067873D+02 1|1| IMPERIAL COLLEGE-CHWS-116|FOpt|RB3LYP|6-31G(d,p)|C5H6N1(1+)|MH441 2|09-Mar-2015|0||# opt b3lyp/6-31g(d,p) geom=connectivity integral=gri d=ultrafine||Title Card Required||1,1|C,-0.1414859241,1.2398571846,0.0 000578357|C,1.2569611988,1.2247966066,0.0004708292|C,1.9707348484,2.42 78304559,-0.0000315323|C,1.274092125,3.62335711,-0.0009418628|C,-0.800 9145963,2.4566783145,-0.0008545484|H,-0.717398701,0.322045894,0.000436 4693|H,1.7890933652,0.2789544367,0.0011873864|H,3.0541777988,2.4426317 47,0.0002772316|H,1.7456959566,4.5985411357,-0.001379089|H,-1.87922841 28,2.5598417979,-0.001225884|N,-0.0782586326,3.5997144098,-0.001318496 9|H,-0.5768537259,4.4859721073,-0.0019847789||Version=EM64W-G09RevD.01 |State=1-A|HF=-248.6680608|RMSD=5.176e-009|RMSF=6.289e-005|Dipole=-0.3 613715,0.6419366,-0.0004803|Quadrupole=3.4267651,4.8806617,-8.3074268, -1.1963673,0.0041112,-0.0081415|PG=C01 [X(C5H6N1)]||@ THE 2ND LAW OF THERMODYNAMICS HAS THE SAME DEGREE OF TRUTH AS THE STATEMENT THAT IF YOU THROW A TUMBLERFULL OF WATER INTO THE SEA, YOU CANNOT GET THE SAME TUMBLERFULL OF WATER OUT AGAIN. - J.C. MAXWELL, LETTER TO LORD RAYLEIGH, DECEMBER 6,1870 Job cpu time: 0 days 0 hours 3 minutes 16.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 09 10:01:00 2015.