Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3296. 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 19-Nov-2013 ****************************************** %chk=\\ic.ac.uk\homes\wj811\Desktop\WILLIAM JOYCE TRYING OUT GAUSSIAN\new folder \Aromaticity\pyridine\pyridine opt.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=tight b3lyp/6-31g(d,p) nosymm geom=connectivity int=ultrafine sc f=conver=9 ---------------------------------------------------------------------- 1/7=10,14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,15=1,17=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=2,6=9,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/30=1/1,2,3,16; 1/7=10,14=-1,18=20,19=15,26=4/3(2); 2/9=110,15=1/2; 99//99; 2/9=110,15=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; 4/5=5,16=3,69=1/1; 5/5=2,6=9,38=5/2; 7/30=1/1,2,3,16; 1/7=10,14=-1,18=20,19=15,26=4/3(-5); 2/9=110,15=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------- Pyridine -------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C -1.02317 0.83977 0. C 0.37199 0.83977 0. C 1.06953 2.04752 0. C 0.37188 3.25603 -0.0012 C -1.02295 3.25595 -0.00168 H -1.57293 -0.11255 0.00045 H 0.9215 -0.11274 0.00132 H 2.16921 2.0476 0.00063 H 0.92208 4.20817 -0.00126 H -1.57307 4.20823 -0.00263 H -2.82015 2.04793 -0.00086 N -1.72055 2.04774 -0.00068 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3952 estimate D2E/DX2 ! ! R2 R(1,6) 1.0996 estimate D2E/DX2 ! ! R3 R(1,12) 1.3948 estimate D2E/DX2 ! ! R4 R(2,3) 1.3947 estimate D2E/DX2 ! ! R5 R(2,7) 1.0997 estimate D2E/DX2 ! ! R6 R(3,4) 1.3954 estimate D2E/DX2 ! ! R7 R(3,8) 1.0997 estimate D2E/DX2 ! ! R8 R(4,5) 1.3948 estimate D2E/DX2 ! ! R9 R(4,9) 1.0997 estimate D2E/DX2 ! ! R10 R(5,10) 1.0998 estimate D2E/DX2 ! ! R11 R(5,12) 1.3951 estimate D2E/DX2 ! ! R12 R(11,12) 1.0996 estimate D2E/DX2 ! ! A1 A(2,1,6) 119.9972 estimate D2E/DX2 ! ! A2 A(2,1,12) 119.9985 estimate D2E/DX2 ! ! A3 A(6,1,12) 120.0043 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.0086 estimate D2E/DX2 ! ! A5 A(1,2,7) 119.9808 estimate D2E/DX2 ! ! A6 A(3,2,7) 120.0106 estimate D2E/DX2 ! ! A7 A(2,3,4) 119.9942 estimate D2E/DX2 ! ! A8 A(2,3,8) 120.0128 estimate D2E/DX2 ! ! A9 A(4,3,8) 119.993 estimate D2E/DX2 ! ! A10 A(3,4,5) 119.994 estimate D2E/DX2 ! ! A11 A(3,4,9) 119.9811 estimate D2E/DX2 ! ! A12 A(5,4,9) 120.0249 estimate D2E/DX2 ! ! A13 A(4,5,10) 120.0113 estimate D2E/DX2 ! ! A14 A(4,5,12) 120.0047 estimate D2E/DX2 ! ! A15 A(10,5,12) 119.984 estimate D2E/DX2 ! ! A16 A(1,12,5) 120.0 estimate D2E/DX2 ! ! A17 A(1,12,11) 120.008 estimate D2E/DX2 ! ! A18 A(5,12,11) 119.992 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -179.9729 estimate D2E/DX2 ! ! D2 D(6,1,2,7) -0.052 estimate D2E/DX2 ! ! D3 D(12,1,2,3) 0.0323 estimate D2E/DX2 ! ! D4 D(12,1,2,7) 179.9532 estimate D2E/DX2 ! ! D5 D(2,1,12,5) 0.0149 estimate D2E/DX2 ! ! D6 D(2,1,12,11) 179.9892 estimate D2E/DX2 ! ! D7 D(6,1,12,5) -179.9798 estimate D2E/DX2 ! ! D8 D(6,1,12,11) -0.0056 estimate D2E/DX2 ! ! D9 D(1,2,3,4) -0.0568 estimate D2E/DX2 ! ! D10 D(1,2,3,8) 179.9619 estimate D2E/DX2 ! ! D11 D(7,2,3,4) -179.9777 estimate D2E/DX2 ! ! D12 D(7,2,3,8) 0.041 estimate D2E/DX2 ! ! D13 D(2,3,4,5) 0.0341 estimate D2E/DX2 ! ! D14 D(2,3,4,9) -179.9964 estimate D2E/DX2 ! ! D15 D(8,3,4,5) -179.9846 estimate D2E/DX2 ! ! D16 D(8,3,4,9) -0.0151 estimate D2E/DX2 ! ! D17 D(3,4,5,10) -179.9995 estimate D2E/DX2 ! ! D18 D(3,4,5,12) 0.0131 estimate D2E/DX2 ! ! D19 D(9,4,5,10) 0.0311 estimate D2E/DX2 ! ! D20 D(9,4,5,12) -179.9563 estimate D2E/DX2 ! ! D21 D(4,5,12,1) -0.0376 estimate D2E/DX2 ! ! D22 D(4,5,12,11) 179.9881 estimate D2E/DX2 ! ! D23 D(10,5,12,1) 179.975 estimate D2E/DX2 ! ! D24 D(10,5,12,11) 0.0007 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 64 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.023166 0.839768 0.000000 2 6 0 0.371994 0.839768 0.000000 3 6 0 1.069532 2.047519 0.000000 4 6 0 0.371878 3.256028 -0.001199 5 6 0 -1.022947 3.255950 -0.001678 6 1 0 -1.572925 -0.112549 0.000450 7 1 0 0.921502 -0.112745 0.001315 8 1 0 2.169212 2.047599 0.000634 9 1 0 0.922078 4.208171 -0.001258 10 1 0 -1.573069 4.208231 -0.002631 11 1 0 -2.820152 2.047927 -0.000862 12 7 0 -1.720548 2.047744 -0.000682 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395160 0.000000 3 C 2.416205 1.394712 0.000000 4 C 2.790065 2.416260 1.395427 0.000000 5 C 2.416183 2.789946 2.416356 1.394825 0.000000 6 H 1.099610 2.165553 3.412986 3.889675 3.413102 7 H 2.165414 1.099655 2.165330 3.413316 3.889601 8 H 3.413229 2.165375 1.099680 2.165806 3.413209 9 H 3.889745 3.413024 2.165678 1.099680 2.165606 10 H 3.413055 3.889707 3.413506 2.165528 1.099761 11 H 2.165365 3.413128 3.889684 3.412999 2.165471 12 N 1.394829 2.416183 2.790080 2.416236 1.395138 6 7 8 9 10 6 H 0.000000 7 H 2.494427 0.000000 8 H 4.320860 2.494768 0.000000 9 H 4.989355 4.320917 2.494678 0.000000 10 H 4.320781 4.989362 4.321228 2.495147 0.000000 11 H 2.494641 4.320704 4.989364 4.320988 2.494420 12 N 2.165331 3.412938 3.889760 3.413344 2.165516 11 12 11 H 0.000000 12 N 1.099604 0.000000 Symmetry turned off by external request. Stoichiometry C5H6N(1+) Framework group C1[X(C5H6N)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 5.6865083 5.4531345 2.7836885 Standard basis: 6-31G(d,p) (6D, 7F) 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 212.7651038180 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 off. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 8.30D-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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=27367010. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -248.657098543 A.U. after 15 cycles NFock= 15 Conv=0.39D-09 -V/T= 2.0120 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.64384 -10.46355 -10.46348 -10.41719 -10.40886 Alpha occ. eigenvalues -- -10.40882 -1.18603 -1.02068 -0.98087 -0.85708 Alpha occ. eigenvalues -- -0.84557 -0.77225 -0.70194 -0.69249 -0.66052 Alpha occ. eigenvalues -- -0.64268 -0.62501 -0.57136 -0.57048 -0.50636 Alpha occ. eigenvalues -- -0.47441 Alpha virt. eigenvalues -- -0.26304 -0.21941 -0.14688 -0.07581 -0.07432 Alpha virt. eigenvalues -- -0.05105 -0.04596 -0.01215 0.01193 0.04775 Alpha virt. eigenvalues -- 0.06934 0.09294 0.10276 0.23377 0.24953 Alpha virt. eigenvalues -- 0.30663 0.31420 0.33524 0.35293 0.38692 Alpha virt. eigenvalues -- 0.39403 0.39751 0.40154 0.41198 0.43884 Alpha virt. eigenvalues -- 0.45823 0.49214 0.56404 0.58602 0.60678 Alpha virt. eigenvalues -- 0.62068 0.63160 0.64224 0.70244 0.71109 Alpha virt. eigenvalues -- 0.76125 0.78552 0.86970 0.88954 0.94127 Alpha virt. eigenvalues -- 0.95902 1.02174 1.03518 1.06394 1.16718 Alpha virt. eigenvalues -- 1.17455 1.19805 1.20008 1.21930 1.26633 Alpha virt. eigenvalues -- 1.49408 1.51169 1.54313 1.65737 1.66671 Alpha virt. eigenvalues -- 1.70195 1.72647 1.75237 1.76091 1.76140 Alpha virt. eigenvalues -- 1.81170 1.84836 1.85662 2.05447 2.06671 Alpha virt. eigenvalues -- 2.09667 2.11036 2.13012 2.17421 2.18555 Alpha virt. eigenvalues -- 2.18909 2.22822 2.23506 2.24407 2.26362 Alpha virt. eigenvalues -- 2.26375 2.35334 2.36908 2.38617 2.42130 Alpha virt. eigenvalues -- 2.52872 2.57193 2.57289 2.76571 2.79886 Alpha virt. eigenvalues -- 2.85616 2.92764 3.00596 3.01069 3.10893 Alpha virt. eigenvalues -- 3.23402 3.26171 3.68937 3.86596 3.93859 Alpha virt. eigenvalues -- 3.95822 4.11438 4.20740 4.53096 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.726678 0.543080 -0.034089 -0.032359 -0.051220 0.378343 2 C 0.543080 4.782149 0.516066 -0.025524 -0.032367 -0.026207 3 C -0.034089 0.516066 4.756305 0.515657 -0.034067 0.003353 4 C -0.032359 -0.025524 0.515657 4.782222 0.543386 0.000181 5 C -0.051220 -0.032367 -0.034067 0.543386 4.726759 0.002354 6 H 0.378343 -0.026207 0.003353 0.000181 0.002354 0.470139 7 H -0.033126 0.381086 -0.027467 0.004072 0.000193 -0.003317 8 H 0.004335 -0.033232 0.377359 -0.033230 0.004333 -0.000108 9 H 0.000193 0.004072 -0.027471 0.381079 -0.033103 0.000007 10 H 0.002355 0.000181 0.003350 -0.026195 0.378331 -0.000087 11 H -0.023497 0.002664 -0.000014 0.002663 -0.023491 -0.003010 12 N 0.341340 -0.012868 -0.040548 -0.012864 0.341137 -0.035958 7 8 9 10 11 12 1 C -0.033126 0.004335 0.000193 0.002355 -0.023497 0.341340 2 C 0.381086 -0.033232 0.004072 0.000181 0.002664 -0.012868 3 C -0.027467 0.377359 -0.027471 0.003350 -0.000014 -0.040548 4 C 0.004072 -0.033230 0.381079 -0.026195 0.002663 -0.012864 5 C 0.000193 0.004333 -0.033103 0.378331 -0.023491 0.341137 6 H -0.003317 -0.000108 0.000007 -0.000087 -0.003010 -0.035958 7 H 0.489755 -0.004620 -0.000116 0.000007 -0.000074 0.003078 8 H -0.004620 0.498739 -0.004615 -0.000108 0.000009 -0.000020 9 H -0.000116 -0.004615 0.489699 -0.003312 -0.000074 0.003076 10 H 0.000007 -0.000108 -0.003312 0.470176 -0.003009 -0.035963 11 H -0.000074 0.000009 -0.000074 -0.003009 0.352670 0.332746 12 N 0.003078 -0.000020 0.003076 -0.035963 0.332746 6.629197 Mulliken charges: 1 1 C 0.177968 2 C -0.099100 3 C -0.008434 4 C -0.099089 5 C 0.177755 6 H 0.214309 7 H 0.190529 8 H 0.191159 9 H 0.190567 10 H 0.214274 11 H 0.362416 12 N -0.512355 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.392277 2 C 0.091430 3 C 0.182725 4 C 0.091479 5 C 0.392029 12 N -0.149939 Electronic spatial extent (au): = 1090.8749 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.6202 Y= 9.8351 Z= -0.0024 Tot= 10.4802 Quadrupole moment (field-independent basis, Debye-Ang): XX= -13.9707 YY= 0.0436 ZZ= -35.7728 XY= -7.4111 XZ= 0.0085 YZ= -0.0156 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.5959 YY= 16.6102 ZZ= -19.2062 XY= -7.4111 XZ= 0.0085 YZ= -0.0156 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.5720 YYY= -82.2203 ZZZ= 0.0611 XYY= -10.7246 XXY= -28.6056 XXZ= 0.0077 XZZ= 11.3236 YZZ= -73.2570 YYZ= -0.0414 XYZ= 0.0232 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -159.1390 YYYY= -625.3333 ZZZZ= -34.5740 XXXY= 1.1715 XXXZ= -0.0029 YYYX= -3.7248 YYYZ= -0.0609 ZZZX= -0.0514 ZZZY= 0.2048 XXYY= -126.4826 XXZZ= -57.2908 YYZZ= -205.1029 XXYZ= 0.0198 YYXZ= 0.0613 ZZXY= 23.1914 N-N= 2.127651038180D+02 E-N=-9.918650136892D+02 KE= 2.457121012219D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.009247026 0.013205481 -0.000028860 2 6 -0.004056294 -0.006516192 0.000118904 3 6 0.008814043 0.000399496 -0.000048388 4 6 -0.003656457 0.006056330 0.000032800 5 6 -0.009482643 -0.013121788 0.000035709 6 1 -0.001823223 0.013788956 0.000001220 7 1 -0.008162190 0.007550566 -0.000050979 8 1 -0.009533407 -0.000005319 -0.000003305 9 1 -0.008223382 -0.007540330 -0.000021475 10 1 -0.001755021 -0.013864927 0.000019313 11 1 0.055621410 -0.000018206 0.000009468 12 7 -0.008495811 0.000065931 -0.000064408 ------------------------------------------------------------------- Cartesian Forces: Max 0.055621410 RMS 0.011306992 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.055621413 RMS 0.011825583 Search for a local minimum. Step number 1 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01758 0.01839 0.01938 0.01975 0.02074 Eigenvalues --- 0.02152 0.02154 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=-2.01895536D-02 EMin= 1.75813621D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05316659 RMS(Int)= 0.00102567 Iteration 2 RMS(Cart)= 0.00120133 RMS(Int)= 0.00013329 Iteration 3 RMS(Cart)= 0.00000062 RMS(Int)= 0.00013329 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63647 -0.01248 0.00000 -0.02574 -0.02574 2.61073 R2 2.07796 -0.01103 0.00000 -0.03086 -0.03086 2.04710 R3 2.63584 -0.03714 0.00000 -0.08042 -0.08020 2.55564 R4 2.63562 0.00097 0.00000 0.00584 0.00564 2.64126 R5 2.07805 -0.01062 0.00000 -0.02971 -0.02971 2.04833 R6 2.63697 0.00053 0.00000 0.00494 0.00473 2.64170 R7 2.07809 -0.00953 0.00000 -0.02668 -0.02668 2.05142 R8 2.63584 -0.01234 0.00000 -0.02545 -0.02545 2.61039 R9 2.07809 -0.01064 0.00000 -0.02978 -0.02978 2.04831 R10 2.07825 -0.01113 0.00000 -0.03115 -0.03115 2.04710 R11 2.63643 -0.03720 0.00000 -0.08063 -0.08042 2.55601 R12 2.07795 -0.05562 0.00000 -0.15561 -0.15561 1.92234 A1 2.09435 0.00905 0.00000 0.05379 0.05369 2.14803 A2 2.09437 -0.00048 0.00000 -0.00988 -0.00966 2.08471 A3 2.09447 -0.00856 0.00000 -0.04392 -0.04402 2.05045 A4 2.09455 -0.00459 0.00000 -0.01121 -0.01142 2.08313 A5 2.09406 -0.00113 0.00000 -0.01341 -0.01330 2.08076 A6 2.09458 0.00572 0.00000 0.02462 0.02472 2.11930 A7 2.09429 -0.00537 0.00000 -0.00661 -0.00703 2.08726 A8 2.09462 0.00268 0.00000 0.00328 0.00349 2.09811 A9 2.09427 0.00269 0.00000 0.00333 0.00354 2.09781 A10 2.09429 -0.00453 0.00000 -0.01100 -0.01121 2.08308 A11 2.09407 0.00574 0.00000 0.02480 0.02491 2.11897 A12 2.09483 -0.00121 0.00000 -0.01380 -0.01370 2.08113 A13 2.09459 0.00903 0.00000 0.05374 0.05363 2.14823 A14 2.09448 -0.00049 0.00000 -0.00996 -0.00975 2.08473 A15 2.09411 -0.00854 0.00000 -0.04378 -0.04389 2.05023 A16 2.09440 0.01547 0.00000 0.04865 0.04906 2.14346 A17 2.09453 -0.00775 0.00000 -0.02438 -0.02458 2.06995 A18 2.09426 -0.00773 0.00000 -0.02428 -0.02448 2.06978 D1 -3.14112 -0.00001 0.00000 -0.00031 -0.00030 -3.14142 D2 -0.00091 0.00002 0.00000 0.00052 0.00051 -0.00039 D3 0.00056 -0.00001 0.00000 -0.00033 -0.00034 0.00023 D4 3.14078 0.00002 0.00000 0.00049 0.00048 3.14126 D5 0.00026 -0.00001 0.00000 -0.00018 -0.00018 0.00008 D6 3.14140 0.00000 0.00000 0.00009 0.00010 3.14150 D7 -3.14124 -0.00001 0.00000 -0.00021 -0.00022 -3.14146 D8 -0.00010 0.00000 0.00000 0.00006 0.00006 -0.00004 D9 -0.00099 0.00003 0.00000 0.00061 0.00060 -0.00039 D10 3.14093 0.00002 0.00000 0.00038 0.00038 3.14131 D11 -3.14120 0.00000 0.00000 -0.00019 -0.00020 -3.14141 D12 0.00072 -0.00002 0.00000 -0.00042 -0.00042 0.00029 D13 0.00060 -0.00001 0.00000 -0.00035 -0.00034 0.00025 D14 -3.14153 -0.00001 0.00000 -0.00006 -0.00005 -3.14159 D15 -3.14132 0.00000 0.00000 -0.00012 -0.00012 -3.14144 D16 -0.00026 0.00001 0.00000 0.00016 0.00017 -0.00010 D17 -3.14158 0.00000 0.00000 0.00003 0.00004 -3.14154 D18 0.00023 -0.00001 0.00000 -0.00019 -0.00018 0.00005 D19 0.00054 -0.00001 0.00000 -0.00026 -0.00025 0.00029 D20 -3.14083 -0.00002 0.00000 -0.00048 -0.00048 -3.14131 D21 -0.00066 0.00001 0.00000 0.00043 0.00044 -0.00022 D22 3.14138 0.00001 0.00000 0.00016 0.00016 3.14154 D23 3.14116 0.00000 0.00000 0.00020 0.00021 3.14137 D24 0.00001 0.00000 0.00000 -0.00007 -0.00006 -0.00005 Item Value Threshold Converged? Maximum Force 0.055621 0.000015 NO RMS Force 0.011826 0.000010 NO Maximum Displacement 0.263217 0.000060 NO RMS Displacement 0.053295 0.000040 NO Predicted change in Energy=-1.069114D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.016397 0.860328 0.000026 2 6 0 0.364990 0.839759 0.000296 3 6 0 1.068219 2.047658 -0.000036 4 6 0 0.365013 3.255840 -0.001109 5 6 0 -1.016194 3.235369 -0.001520 6 1 0 -1.621004 -0.038530 0.000410 7 1 0 0.879960 -0.114030 0.001294 8 1 0 2.153782 2.047754 0.000437 9 1 0 0.880399 4.209391 -0.001399 10 1 0 -1.620912 4.134151 -0.002391 11 1 0 -2.680864 2.047930 -0.001095 12 7 0 -1.663603 2.047793 -0.000823 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381541 0.000000 3 C 2.399036 1.397695 0.000000 4 C 2.765280 2.416081 1.397928 0.000000 5 C 2.375042 2.765252 2.399049 1.381358 0.000000 6 H 1.083280 2.171535 3.403543 3.846705 3.329297 7 H 2.132029 1.083932 2.169870 3.408988 3.848881 8 H 3.385264 2.158478 1.085563 2.158511 3.385141 9 H 3.848904 3.408822 2.169877 1.083920 2.132084 10 H 3.329168 3.846665 3.403657 2.171481 1.083279 11 H 2.044712 3.276722 3.749083 3.276646 2.044783 12 N 1.352387 2.361046 2.731822 2.361072 1.352581 6 7 8 9 10 6 H 0.000000 7 H 2.502104 0.000000 8 H 4.312956 2.509169 0.000000 9 H 4.929692 4.323422 2.508821 0.000000 10 H 4.172683 4.929647 4.312931 2.502442 0.000000 11 H 2.340218 4.165759 4.834646 4.165874 2.340047 12 N 2.086759 3.338143 3.817385 3.338331 2.086795 11 12 11 H 0.000000 12 N 1.017261 0.000000 Symmetry turned off by external request. Stoichiometry C5H6N(1+) Framework group C1[X(C5H6N)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 5.8047831 5.6578818 2.8651956 Standard basis: 6-31G(d,p) (6D, 7F) 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 216.1023949107 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 off. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 7.60D-04 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\wj811\Desktop\WILLIAM JOYCE TRYING OUT GAUSSIAN\new folder\Aromaticity\pyridine\pyridine opt.chk" B after Tr= 0.014622 -0.000010 0.000147 Rot= 1.000000 0.000006 0.000016 0.000004 Ang= 0.00 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=27367010. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -248.667979397 A.U. after 13 cycles NFock= 13 Conv=0.65D-09 -V/T= 2.0100 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001403804 -0.001320596 -0.000009544 2 6 0.002661161 -0.001337717 0.000047273 3 6 -0.000539441 0.000116186 -0.000019850 4 6 0.002831436 0.001190832 0.000017008 5 6 -0.001560487 0.001253931 -0.000000260 6 1 -0.001352403 0.000913387 0.000003121 7 1 -0.000053252 0.000193188 -0.000016890 8 1 -0.000310591 -0.000012138 -0.000000676 9 1 -0.000078293 -0.000172533 -0.000008528 10 1 -0.001340871 -0.000906437 0.000006371 11 1 0.000344733 -0.000006454 0.000001427 12 7 0.000801812 0.000088351 -0.000019452 ------------------------------------------------------------------- Cartesian Forces: Max 0.002831436 RMS 0.000951050 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002296086 RMS 0.000768111 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 TightC=F SS= 1.41D+00 RLast= 2.41D-01 DXNew= 5.0454D-01 7.2394D-01 Trust test= 1.02D+00 RLast= 2.41D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01758 0.01832 0.01951 0.01988 0.02071 Eigenvalues --- 0.02152 0.02154 0.02155 0.02156 0.15726 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16041 Eigenvalues --- 0.21799 0.22000 0.22036 0.33708 0.33712 Eigenvalues --- 0.33718 0.33720 0.33725 0.34718 0.41838 Eigenvalues --- 0.42099 0.46297 0.46454 0.46461 0.48224 RFO step: Lambda=-1.22063176D-04 EMin= 1.75813612D-02 Quartic linear search produced a step of 0.02057. Iteration 1 RMS(Cart)= 0.00531080 RMS(Int)= 0.00003076 Iteration 2 RMS(Cart)= 0.00003206 RMS(Int)= 0.00000296 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000296 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61073 0.00220 -0.00053 0.00534 0.00481 2.61554 R2 2.04710 0.00000 -0.00063 0.00063 -0.00001 2.04709 R3 2.55564 -0.00020 -0.00165 0.00097 -0.00068 2.55496 R4 2.64126 0.00108 0.00012 0.00240 0.00251 2.64377 R5 2.04833 -0.00020 -0.00061 0.00002 -0.00059 2.04774 R6 2.64170 0.00097 0.00010 0.00217 0.00226 2.64396 R7 2.05142 -0.00031 -0.00055 -0.00039 -0.00094 2.05048 R8 2.61039 0.00230 -0.00052 0.00553 0.00500 2.61539 R9 2.04831 -0.00019 -0.00061 0.00004 -0.00057 2.04774 R10 2.04710 0.00000 -0.00064 0.00063 -0.00001 2.04709 R11 2.55601 -0.00030 -0.00165 0.00076 -0.00089 2.55511 R12 1.92234 -0.00034 -0.00320 0.00216 -0.00104 1.92130 A1 2.14803 0.00189 0.00110 0.01043 0.01153 2.15956 A2 2.08471 -0.00044 -0.00020 -0.00209 -0.00229 2.08242 A3 2.05045 -0.00145 -0.00091 -0.00833 -0.00924 2.04121 A4 2.08313 -0.00087 -0.00023 -0.00349 -0.00373 2.07940 A5 2.08076 0.00048 -0.00027 0.00253 0.00226 2.08302 A6 2.11930 0.00039 0.00051 0.00096 0.00147 2.12077 A7 2.08726 0.00108 -0.00014 0.00570 0.00555 2.09281 A8 2.09811 -0.00055 0.00007 -0.00293 -0.00285 2.09525 A9 2.09781 -0.00053 0.00007 -0.00277 -0.00270 2.09512 A10 2.08308 -0.00085 -0.00023 -0.00343 -0.00366 2.07942 A11 2.11897 0.00041 0.00051 0.00113 0.00164 2.12061 A12 2.08113 0.00044 -0.00028 0.00230 0.00202 2.08315 A13 2.14823 0.00188 0.00110 0.01037 0.01147 2.15970 A14 2.08473 -0.00045 -0.00020 -0.00215 -0.00234 2.08239 A15 2.05023 -0.00143 -0.00090 -0.00822 -0.00913 2.04110 A16 2.14346 0.00154 0.00101 0.00546 0.00648 2.14993 A17 2.06995 -0.00078 -0.00051 -0.00277 -0.00328 2.06667 A18 2.06978 -0.00076 -0.00050 -0.00269 -0.00320 2.06658 D1 -3.14142 0.00000 -0.00001 -0.00019 -0.00020 3.14156 D2 -0.00039 0.00001 0.00001 0.00040 0.00041 0.00002 D3 0.00023 -0.00001 -0.00001 -0.00024 -0.00024 -0.00001 D4 3.14126 0.00001 0.00001 0.00036 0.00037 -3.14156 D5 0.00008 0.00000 0.00000 -0.00012 -0.00013 -0.00005 D6 3.14150 0.00000 0.00000 0.00011 0.00011 -3.14157 D7 -3.14146 0.00000 0.00000 -0.00017 -0.00017 3.14156 D8 -0.00004 0.00000 0.00000 0.00007 0.00007 0.00003 D9 -0.00039 0.00001 0.00001 0.00042 0.00044 0.00005 D10 3.14131 0.00001 0.00001 0.00030 0.00031 -3.14157 D11 -3.14141 0.00000 0.00000 -0.00018 -0.00019 -3.14159 D12 0.00029 -0.00001 -0.00001 -0.00030 -0.00031 -0.00002 D13 0.00025 -0.00001 -0.00001 -0.00026 -0.00027 -0.00002 D14 -3.14159 0.00000 0.00000 -0.00003 -0.00003 3.14157 D15 -3.14144 0.00000 0.00000 -0.00014 -0.00015 -3.14159 D16 -0.00010 0.00000 0.00000 0.00009 0.00010 0.00000 D17 -3.14154 0.00000 0.00000 -0.00003 -0.00002 -3.14157 D18 0.00005 0.00000 0.00000 -0.00008 -0.00009 -0.00004 D19 0.00029 -0.00001 -0.00001 -0.00026 -0.00026 0.00003 D20 -3.14131 -0.00001 -0.00001 -0.00032 -0.00033 3.14155 D21 -0.00022 0.00001 0.00001 0.00029 0.00030 0.00008 D22 3.14154 0.00000 0.00000 0.00005 0.00006 -3.14158 D23 3.14137 0.00000 0.00000 0.00023 0.00024 -3.14158 D24 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.002296 0.000015 NO RMS Force 0.000768 0.000010 NO Maximum Displacement 0.020718 0.000060 NO RMS Displacement 0.005309 0.000040 NO Predicted change in Energy=-6.857317D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.016197 0.858598 0.000048 2 6 0 0.367715 0.836680 0.000525 3 6 0 1.068242 2.047682 -0.000051 4 6 0 0.367780 3.258838 -0.001038 5 6 0 -1.016055 3.237087 -0.001453 6 1 0 -1.631967 -0.032643 0.000412 7 1 0 0.883789 -0.116157 0.001291 8 1 0 2.153308 2.047703 0.000286 9 1 0 0.884094 4.211543 -0.001483 10 1 0 -1.631837 4.128318 -0.002235 11 1 0 -2.676096 2.047929 -0.001268 12 7 0 -1.659387 2.047835 -0.000945 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384085 0.000000 3 C 2.399751 1.399022 0.000000 4 C 2.770657 2.422158 1.399123 0.000000 5 C 2.378489 2.770700 2.399787 1.384006 0.000000 6 H 1.083275 2.180471 3.408648 3.851343 3.327235 7 H 2.135438 1.083619 2.171687 3.414214 3.854045 8 H 3.385222 2.157526 1.085066 2.157535 3.385188 9 H 3.854004 3.414140 2.171683 1.083618 2.135446 10 H 3.327174 3.851376 3.408736 2.180475 1.083274 11 H 2.042003 3.275960 3.744338 3.275894 2.042017 12 N 1.352028 2.361365 2.727629 2.361342 1.352109 6 7 8 9 10 6 H 0.000000 7 H 2.517143 0.000000 8 H 4.319276 2.508778 0.000000 9 H 4.933932 4.327701 2.508607 0.000000 10 H 4.160963 4.933960 4.319293 2.517307 0.000000 11 H 2.327873 4.166060 4.829404 4.166074 2.327766 12 N 2.080660 3.339253 3.812695 3.339300 2.080666 11 12 11 H 0.000000 12 N 1.016709 0.000000 Symmetry turned off by external request. Stoichiometry C5H6N(1+) Framework group C1[X(C5H6N)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 5.7885484 5.6588110 2.8614723 Standard basis: 6-31G(d,p) (6D, 7F) 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 215.9779973204 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 off. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 7.64D-04 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\wj811\Desktop\WILLIAM JOYCE TRYING OUT GAUSSIAN\new folder\Aromaticity\pyridine\pyridine opt.chk" B after Tr= 0.002387 -0.000006 0.000119 Rot= 1.000000 0.000006 0.000015 0.000001 Ang= 0.00 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=27367010. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -248.668056215 A.U. after 11 cycles NFock= 11 Conv=0.71D-09 -V/T= 2.0101 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000387195 -0.000660802 -0.000000918 2 6 0.000108431 0.000090918 -0.000003672 3 6 -0.000907581 0.000049139 0.000002391 4 6 0.000185342 -0.000137729 0.000001258 5 6 0.000326840 0.000619982 -0.000007133 6 1 -0.000243951 0.000191430 -0.000000210 7 1 0.000056664 0.000085650 0.000001106 8 1 0.000087796 -0.000005067 -0.000000319 9 1 0.000046618 -0.000078885 0.000000330 10 1 -0.000235991 -0.000185684 0.000001261 11 1 -0.000144717 -0.000005162 -0.000000867 12 7 0.000333354 0.000036211 0.000006773 ------------------------------------------------------------------- Cartesian Forces: Max 0.000907581 RMS 0.000254066 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000498298 RMS 0.000170114 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -7.68D-05 DEPred=-6.86D-05 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 2.57D-02 DXNew= 8.4853D-01 7.7020D-02 Trust test= 1.12D+00 RLast= 2.57D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.01758 0.01831 0.01954 0.01991 0.02071 Eigenvalues --- 0.02152 0.02154 0.02155 0.02156 0.13158 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16165 Eigenvalues --- 0.20260 0.22000 0.22038 0.33702 0.33710 Eigenvalues --- 0.33719 0.33724 0.33755 0.35070 0.42125 Eigenvalues --- 0.43676 0.46440 0.46460 0.46867 0.50619 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-3.65533520D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.17627 -0.17627 Iteration 1 RMS(Cart)= 0.00141152 RMS(Int)= 0.00000208 Iteration 2 RMS(Cart)= 0.00000235 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 (Linear) (Quad) (Total) R1 2.61554 -0.00023 0.00085 -0.00125 -0.00040 2.61514 R2 2.04709 -0.00002 0.00000 -0.00007 -0.00008 2.04702 R3 2.55496 0.00023 -0.00012 0.00070 0.00058 2.55555 R4 2.64377 -0.00021 0.00044 -0.00094 -0.00050 2.64327 R5 2.04774 -0.00005 -0.00010 -0.00010 -0.00020 2.04754 R6 2.64396 -0.00027 0.00040 -0.00104 -0.00064 2.64332 R7 2.05048 0.00009 -0.00017 0.00042 0.00026 2.05074 R8 2.61539 -0.00019 0.00088 -0.00117 -0.00029 2.61510 R9 2.04774 -0.00005 -0.00010 -0.00010 -0.00020 2.04754 R10 2.04709 -0.00002 0.00000 -0.00007 -0.00008 2.04702 R11 2.55511 0.00020 -0.00016 0.00065 0.00049 2.55560 R12 1.92130 0.00014 -0.00018 0.00059 0.00041 1.92171 A1 2.15956 0.00045 0.00203 0.00140 0.00343 2.16299 A2 2.08242 -0.00027 -0.00040 -0.00097 -0.00138 2.08104 A3 2.04121 -0.00018 -0.00163 -0.00042 -0.00205 2.03915 A4 2.07940 -0.00015 -0.00066 -0.00042 -0.00107 2.07832 A5 2.08302 0.00017 0.00040 0.00085 0.00124 2.08426 A6 2.12077 -0.00002 0.00026 -0.00043 -0.00017 2.12060 A7 2.09281 0.00050 0.00098 0.00165 0.00262 2.09544 A8 2.09525 -0.00025 -0.00050 -0.00085 -0.00135 2.09390 A9 2.09512 -0.00024 -0.00048 -0.00080 -0.00127 2.09385 A10 2.07942 -0.00015 -0.00065 -0.00044 -0.00109 2.07833 A11 2.12061 -0.00001 0.00029 -0.00035 -0.00006 2.12055 A12 2.08315 0.00016 0.00036 0.00080 0.00115 2.08430 A13 2.15970 0.00044 0.00202 0.00132 0.00334 2.16304 A14 2.08239 -0.00026 -0.00041 -0.00094 -0.00136 2.08103 A15 2.04110 -0.00018 -0.00161 -0.00038 -0.00198 2.03912 A16 2.14993 0.00033 0.00114 0.00113 0.00227 2.15221 A17 2.06667 -0.00017 -0.00058 -0.00060 -0.00117 2.06550 A18 2.06658 -0.00016 -0.00056 -0.00053 -0.00110 2.06548 D1 3.14156 0.00000 -0.00003 0.00007 0.00004 -3.14158 D2 0.00002 0.00000 0.00007 -0.00009 -0.00001 0.00000 D3 -0.00001 0.00000 -0.00004 0.00006 0.00001 0.00000 D4 -3.14156 0.00000 0.00006 -0.00010 -0.00004 3.14159 D5 -0.00005 0.00000 -0.00002 0.00010 0.00008 0.00003 D6 -3.14157 0.00000 0.00002 -0.00003 -0.00001 -3.14159 D7 3.14156 0.00000 -0.00003 0.00009 0.00006 -3.14157 D8 0.00003 0.00000 0.00001 -0.00005 -0.00004 0.00000 D9 0.00005 0.00000 0.00008 -0.00014 -0.00006 -0.00001 D10 -3.14157 0.00000 0.00005 -0.00008 -0.00002 -3.14159 D11 -3.14159 0.00000 -0.00003 0.00003 -0.00001 3.14159 D12 -0.00002 0.00000 -0.00005 0.00008 0.00003 0.00001 D13 -0.00002 0.00000 -0.00005 0.00006 0.00002 0.00000 D14 3.14157 0.00000 0.00000 0.00003 0.00002 -3.14159 D15 -3.14159 0.00000 -0.00003 0.00001 -0.00002 3.14157 D16 0.00000 0.00000 0.00002 -0.00003 -0.00001 -0.00001 D17 -3.14157 0.00000 0.00000 -0.00004 -0.00004 3.14158 D18 -0.00004 0.00000 -0.00002 0.00009 0.00007 0.00003 D19 0.00003 0.00000 -0.00005 0.00000 -0.00005 -0.00002 D20 3.14155 0.00000 -0.00006 0.00012 0.00007 -3.14157 D21 0.00008 0.00000 0.00005 -0.00018 -0.00013 -0.00005 D22 -3.14158 0.00000 0.00001 -0.00004 -0.00003 3.14157 D23 -3.14158 0.00000 0.00004 -0.00006 -0.00002 3.14159 D24 -0.00005 0.00000 0.00000 0.00007 0.00007 0.00002 Item Value Threshold Converged? Maximum Force 0.000498 0.000015 NO RMS Force 0.000170 0.000010 NO Maximum Displacement 0.004506 0.000060 NO RMS Displacement 0.001411 0.000040 NO Predicted change in Energy=-4.499765D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.015762 0.857604 0.000042 2 6 0 0.367944 0.836015 0.000502 3 6 0 1.066752 2.047706 -0.000036 4 6 0 0.368054 3.259487 -0.001040 5 6 0 -1.015632 3.238052 -0.001493 6 1 0 -1.634352 -0.031635 0.000411 7 1 0 0.885377 -0.115962 0.001275 8 1 0 2.151955 2.047680 0.000312 9 1 0 0.885630 4.211388 -0.001477 10 1 0 -1.634164 4.127328 -0.002254 11 1 0 -2.674669 2.047906 -0.001237 12 7 0 -1.657743 2.047846 -0.000915 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383875 0.000000 3 C 2.398585 1.398759 0.000000 4 C 2.772001 2.423472 1.398783 0.000000 5 C 2.380449 2.772015 2.398593 1.383852 0.000000 6 H 1.083235 2.182202 3.408757 3.852417 3.327713 7 H 2.135922 1.083512 2.171258 3.414863 3.855289 8 H 3.383890 2.156577 1.085202 2.156567 3.383873 9 H 3.855277 3.414841 2.171250 1.083513 2.135926 10 H 3.327691 3.852426 3.408781 2.182207 1.083234 11 H 2.041762 3.275084 3.741422 3.275071 2.041777 12 N 1.352337 2.360496 2.724495 2.360493 1.352368 6 7 8 9 10 6 H 0.000000 7 H 2.521139 0.000000 8 H 4.319684 2.507103 0.000000 9 H 4.934932 4.327351 2.507033 0.000000 10 H 4.158964 4.934938 4.319681 2.521196 0.000000 11 H 2.325243 4.166084 4.826624 4.166099 2.325220 12 N 2.079612 3.339091 3.809698 3.339110 2.079617 11 12 11 H 0.000000 12 N 1.016926 0.000000 Symmetry turned off by external request. Stoichiometry C5H6N(1+) Framework group C1[X(C5H6N)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 5.7829684 5.6657609 2.8618823 Standard basis: 6-31G(d,p) (6D, 7F) 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 215.9891656310 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 off. 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: "\\ic.ac.uk\homes\wj811\Desktop\WILLIAM JOYCE TRYING OUT GAUSSIAN\new folder\Aromaticity\pyridine\pyridine opt.chk" B after Tr= 0.000403 -0.000002 -0.000001 Rot= 1.000000 0.000001 -0.000001 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=27367010. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -248.668060841 A.U. after 9 cycles NFock= 9 Conv=0.96D-09 -V/T= 2.0101 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000086319 -0.000027546 0.000001529 2 6 -0.000065811 0.000018858 0.000000154 3 6 -0.000028080 0.000010662 -0.000001132 4 6 -0.000046291 -0.000027533 -0.000001546 5 6 0.000065767 0.000009731 0.000005021 6 1 -0.000019038 0.000011969 0.000000123 7 1 0.000057048 0.000014768 -0.000000201 8 1 0.000027795 -0.000002312 0.000000750 9 1 0.000053369 -0.000013232 -0.000000324 10 1 -0.000016692 -0.000009535 -0.000000715 11 1 0.000040467 -0.000000841 -0.000000247 12 7 -0.000154854 0.000015012 -0.000003412 ------------------------------------------------------------------- Cartesian Forces: Max 0.000154854 RMS 0.000039142 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000064771 RMS 0.000023270 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= -4.63D-06 DEPred=-4.50D-06 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 7.74D-03 DXNew= 8.4853D-01 2.3234D-02 Trust test= 1.03D+00 RLast= 7.74D-03 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.01758 0.01831 0.01954 0.01992 0.02071 Eigenvalues --- 0.02152 0.02154 0.02155 0.02156 0.12045 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16442 Eigenvalues --- 0.21234 0.22000 0.22142 0.33709 0.33719 Eigenvalues --- 0.33720 0.33745 0.33789 0.34769 0.42134 Eigenvalues --- 0.42463 0.46431 0.46458 0.46592 0.51727 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-6.22413226D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.03475 -0.03722 0.00247 Iteration 1 RMS(Cart)= 0.00017651 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 (Linear) (Quad) (Total) R1 2.61514 -0.00001 -0.00003 0.00002 -0.00001 2.61514 R2 2.04702 0.00000 0.00000 0.00000 0.00000 2.04702 R3 2.55555 0.00005 0.00002 0.00011 0.00013 2.55568 R4 2.64327 -0.00004 -0.00002 -0.00007 -0.00009 2.64318 R5 2.04754 0.00001 -0.00001 0.00004 0.00004 2.04758 R6 2.64332 -0.00005 -0.00003 -0.00009 -0.00012 2.64320 R7 2.05074 0.00003 0.00001 0.00007 0.00009 2.05082 R8 2.61510 0.00000 -0.00002 0.00004 0.00002 2.61512 R9 2.04754 0.00001 -0.00001 0.00004 0.00004 2.04758 R10 2.04702 0.00000 0.00000 0.00001 0.00000 2.04702 R11 2.55560 0.00004 0.00002 0.00007 0.00009 2.55570 R12 1.92171 -0.00004 0.00002 -0.00014 -0.00013 1.92159 A1 2.16299 0.00002 0.00009 0.00011 0.00020 2.16319 A2 2.08104 0.00001 -0.00004 0.00007 0.00003 2.08107 A3 2.03915 -0.00003 -0.00005 -0.00018 -0.00023 2.03893 A4 2.07832 0.00001 -0.00003 0.00004 0.00001 2.07834 A5 2.08426 0.00005 0.00004 0.00034 0.00038 2.08464 A6 2.12060 -0.00006 -0.00001 -0.00038 -0.00039 2.12021 A7 2.09544 0.00001 0.00008 -0.00004 0.00004 2.09548 A8 2.09390 -0.00001 -0.00004 0.00000 -0.00004 2.09386 A9 2.09385 0.00000 -0.00004 0.00003 0.00000 2.09384 A10 2.07833 0.00001 -0.00003 0.00004 0.00001 2.07834 A11 2.12055 -0.00006 -0.00001 -0.00036 -0.00036 2.12019 A12 2.08430 0.00005 0.00004 0.00032 0.00035 2.08466 A13 2.16304 0.00002 0.00009 0.00008 0.00017 2.16321 A14 2.08103 0.00001 -0.00004 0.00008 0.00004 2.08107 A15 2.03912 -0.00002 -0.00005 -0.00016 -0.00021 2.03891 A16 2.15221 -0.00005 0.00006 -0.00020 -0.00013 2.15207 A17 2.06550 0.00002 -0.00003 0.00009 0.00006 2.06556 A18 2.06548 0.00002 -0.00003 0.00010 0.00007 2.06555 D1 -3.14158 0.00000 0.00000 -0.00001 -0.00001 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00002 0.00001 -3.14159 D5 0.00003 0.00000 0.00000 -0.00005 -0.00005 -0.00002 D6 -3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14159 D7 -3.14157 0.00000 0.00000 -0.00004 -0.00004 3.14158 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00001 D10 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D11 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14159 D12 0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00001 D13 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 D14 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D15 3.14157 0.00000 0.00000 0.00003 0.00003 -3.14158 D16 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00001 D17 3.14158 0.00000 0.00000 0.00002 0.00002 -3.14159 D18 0.00003 0.00000 0.00000 -0.00005 -0.00005 -0.00002 D19 -0.00002 0.00000 0.00000 0.00003 0.00003 0.00001 D20 -3.14157 0.00000 0.00000 -0.00005 -0.00004 3.14158 D21 -0.00005 0.00000 -0.00001 0.00008 0.00007 0.00003 D22 3.14157 0.00000 0.00000 0.00004 0.00004 -3.14158 D23 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14159 D24 0.00002 0.00000 0.00000 -0.00003 -0.00003 -0.00001 Item Value Threshold Converged? Maximum Force 0.000065 0.000015 NO RMS Force 0.000023 0.000010 NO Maximum Displacement 0.000712 0.000060 NO RMS Displacement 0.000177 0.000040 NO Predicted change in Energy=-7.023156D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.015785 0.857591 0.000046 2 6 0 0.367917 0.836049 0.000508 3 6 0 1.066676 2.047710 -0.000045 4 6 0 0.368034 3.259451 -0.001043 5 6 0 -1.015662 3.238056 -0.001466 6 1 0 -1.634520 -0.031548 0.000414 7 1 0 0.885754 -0.115733 0.001282 8 1 0 2.151924 2.047666 0.000306 9 1 0 0.885984 4.211170 -0.001488 10 1 0 -1.634320 4.127247 -0.002237 11 1 0 -2.674736 2.047906 -0.001262 12 7 0 -1.657877 2.047850 -0.000927 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383870 0.000000 3 C 2.398548 1.398710 0.000000 4 C 2.771983 2.423403 1.398720 0.000000 5 C 2.380466 2.771991 2.398553 1.383861 0.000000 6 H 1.083236 2.182310 3.408779 3.852388 3.327657 7 H 2.136167 1.083533 2.170995 3.414660 3.855293 8 H 3.383883 2.156548 1.085248 2.156546 3.383878 9 H 3.855285 3.414651 2.170993 1.083533 2.136167 10 H 3.327648 3.852395 3.408792 2.182313 1.083235 11 H 2.041806 3.275110 3.741413 3.275102 2.041810 12 N 1.352406 2.360573 2.724553 2.360569 1.352417 6 7 8 9 10 6 H 0.000000 7 H 2.521679 0.000000 8 H 4.319756 2.506688 0.000000 9 H 4.934937 4.326904 2.506663 0.000000 10 H 4.158796 4.934943 4.319758 2.521701 0.000000 11 H 2.325120 4.166345 4.826661 4.166347 2.325108 12 N 2.079530 3.339334 3.809801 3.339339 2.079530 11 12 11 H 0.000000 12 N 1.016860 0.000000 Symmetry turned off by external request. Stoichiometry C5H6N(1+) Framework group C1[X(C5H6N)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 5.7832447 5.6654316 2.8618660 Standard basis: 6-31G(d,p) (6D, 7F) 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 215.9884561079 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 off. 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: "\\ic.ac.uk\homes\wj811\Desktop\WILLIAM JOYCE TRYING OUT GAUSSIAN\new folder\Aromaticity\pyridine\pyridine opt.chk" B after Tr= -0.000074 -0.000001 -0.000004 Rot= 1.000000 -0.000001 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=27367010. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -248.668060914 A.U. after 7 cycles NFock= 7 Conv=0.87D-09 -V/T= 2.0101 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000025856 -0.000003320 -0.000000803 2 6 -0.000044935 -0.000017797 -0.000000156 3 6 0.000022405 0.000004859 0.000000426 4 6 -0.000036354 0.000014356 0.000000769 5 6 0.000018214 -0.000003565 -0.000002614 6 1 0.000001539 -0.000003306 -0.000000135 7 1 0.000006787 0.000003655 0.000000233 8 1 -0.000003629 -0.000000761 -0.000000347 9 1 0.000005604 -0.000002998 0.000000306 10 1 0.000002741 0.000004353 0.000000281 11 1 -0.000012493 -0.000000531 0.000000257 12 7 0.000014265 0.000005055 0.000001782 ------------------------------------------------------------------- Cartesian Forces: Max 0.000044935 RMS 0.000012871 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000027253 RMS 0.000006328 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= -7.23D-08 DEPred=-7.02D-08 R= 1.03D+00 Trust test= 1.03D+00 RLast= 9.21D-04 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 0 Eigenvalues --- 0.01758 0.01834 0.01955 0.01993 0.02071 Eigenvalues --- 0.02153 0.02154 0.02155 0.02156 0.11648 Eigenvalues --- 0.15058 0.16000 0.16000 0.16000 0.16007 Eigenvalues --- 0.21184 0.21997 0.22272 0.33709 0.33719 Eigenvalues --- 0.33720 0.33748 0.33873 0.35739 0.42134 Eigenvalues --- 0.43207 0.46405 0.46451 0.48438 0.52308 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.01619 -0.00406 -0.01704 0.00490 Iteration 1 RMS(Cart)= 0.00002138 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61514 -0.00003 -0.00003 -0.00003 -0.00006 2.61508 R2 2.04702 0.00000 0.00000 0.00001 0.00001 2.04702 R3 2.55568 0.00001 0.00001 0.00001 0.00002 2.55570 R4 2.64318 0.00002 -0.00002 0.00005 0.00003 2.64321 R5 2.04758 0.00000 0.00000 0.00000 0.00000 2.04758 R6 2.64320 0.00001 -0.00002 0.00004 0.00002 2.64322 R7 2.05082 0.00000 0.00001 -0.00002 -0.00001 2.05081 R8 2.61512 -0.00002 -0.00003 -0.00002 -0.00005 2.61507 R9 2.04758 0.00000 0.00000 0.00000 0.00000 2.04758 R10 2.04702 0.00000 0.00000 0.00001 0.00001 2.04702 R11 2.55570 0.00000 0.00001 0.00000 0.00001 2.55571 R12 1.92159 0.00001 0.00001 0.00002 0.00003 1.92162 A1 2.16319 0.00000 -0.00001 0.00000 -0.00001 2.16318 A2 2.08107 0.00000 0.00000 0.00000 -0.00001 2.08107 A3 2.03893 0.00000 0.00002 0.00000 0.00001 2.03894 A4 2.07834 0.00000 0.00001 0.00000 0.00000 2.07834 A5 2.08464 0.00001 0.00001 0.00005 0.00006 2.08471 A6 2.12021 -0.00001 -0.00002 -0.00005 -0.00007 2.12014 A7 2.09548 0.00000 0.00001 -0.00001 -0.00001 2.09547 A8 2.09386 0.00000 0.00000 0.00000 0.00000 2.09386 A9 2.09384 0.00000 0.00000 0.00001 0.00001 2.09385 A10 2.07834 0.00000 0.00000 -0.00001 0.00000 2.07834 A11 2.12019 -0.00001 -0.00001 -0.00004 -0.00005 2.12013 A12 2.08466 0.00001 0.00001 0.00005 0.00006 2.08471 A13 2.16321 0.00000 -0.00001 -0.00001 -0.00002 2.16318 A14 2.08107 0.00000 0.00000 0.00000 0.00000 2.08107 A15 2.03891 0.00000 0.00002 0.00000 0.00002 2.03893 A16 2.15207 0.00000 -0.00001 0.00001 0.00001 2.15208 A17 2.06556 0.00000 0.00000 -0.00001 -0.00001 2.06556 A18 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 D1 3.14159 0.00000 0.00000 0.00000 0.00001 -3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 -3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14159 D5 -0.00002 0.00000 0.00000 0.00002 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 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 D10 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D12 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D13 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 D14 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 -3.14158 0.00000 0.00000 -0.00001 -0.00001 3.14159 D16 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D17 -3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14159 D18 -0.00002 0.00000 0.00000 0.00003 0.00003 0.00001 D19 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D20 3.14158 0.00000 0.00000 0.00002 0.00002 -3.14159 D21 0.00003 0.00000 0.00000 -0.00004 -0.00004 -0.00001 D22 -3.14158 0.00000 0.00000 -0.00002 -0.00002 3.14159 D23 -3.14159 0.00000 0.00000 0.00000 -0.00001 3.14159 D24 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 Item Value Threshold Converged? Maximum Force 0.000027 0.000015 NO RMS Force 0.000006 0.000010 YES Maximum Displacement 0.000064 0.000060 NO RMS Displacement 0.000021 0.000040 YES Predicted change in Energy=-3.087315D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.015782 0.857579 0.000043 2 6 0 0.367890 0.836038 0.000505 3 6 0 1.066662 2.047713 -0.000042 4 6 0 0.368011 3.259461 -0.001042 5 6 0 -1.015660 3.238063 -0.001480 6 1 0 -1.634510 -0.031568 0.000412 7 1 0 0.885787 -0.115711 0.001280 8 1 0 2.151905 2.047662 0.000309 9 1 0 0.886012 4.211154 -0.001481 10 1 0 -1.634303 4.127268 -0.002246 11 1 0 -2.674749 2.047904 -0.001247 12 7 0 -1.657874 2.047851 -0.000922 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383840 0.000000 3 C 2.398539 1.398727 0.000000 4 C 2.771989 2.423423 1.398731 0.000000 5 C 2.380485 2.771992 2.398541 1.383836 0.000000 6 H 1.083239 2.182280 3.408774 3.852397 3.327682 7 H 2.136179 1.083533 2.170972 3.414657 3.855296 8 H 3.383864 2.156558 1.085243 2.156557 3.383862 9 H 3.855294 3.414654 2.170971 1.083534 2.136179 10 H 3.327678 3.852399 3.408778 2.182281 1.083239 11 H 2.041825 3.275099 3.741411 3.275097 2.041826 12 N 1.352417 2.360553 2.724535 2.360552 1.352421 6 7 8 9 10 6 H 0.000000 7 H 2.521702 0.000000 8 H 4.319738 2.506639 0.000000 9 H 4.934949 4.326866 2.506629 0.000000 10 H 4.158837 4.934951 4.319738 2.521711 0.000000 11 H 2.325146 4.166372 4.826654 4.166373 2.325142 12 N 2.079551 3.339344 3.809779 3.339346 2.079551 11 12 11 H 0.000000 12 N 1.016875 0.000000 Symmetry turned off by external request. Stoichiometry C5H6N(1+) Framework group C1[X(C5H6N)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 5.7831692 5.6655275 2.8618720 Standard basis: 6-31G(d,p) (6D, 7F) 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 215.9885706384 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 off. 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: "\\ic.ac.uk\homes\wj811\Desktop\WILLIAM JOYCE TRYING OUT GAUSSIAN\new folder\Aromaticity\pyridine\pyridine opt.chk" B after Tr= -0.000012 0.000000 0.000001 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=27367010. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -248.668060917 A.U. after 7 cycles NFock= 7 Conv=0.52D-09 -V/T= 2.0101 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001349 0.000001422 0.000000449 2 6 -0.000006211 -0.000004859 -0.000000065 3 6 0.000005514 0.000001968 -0.000000012 4 6 -0.000002923 0.000003278 -0.000000395 5 6 -0.000001787 -0.000004058 0.000001136 6 1 0.000000369 -0.000000138 0.000000031 7 1 0.000000892 0.000001021 -0.000000095 8 1 -0.000000944 -0.000000316 0.000000105 9 1 0.000000396 -0.000000784 -0.000000124 10 1 0.000000808 0.000000522 -0.000000133 11 1 0.000001249 -0.000000156 -0.000000118 12 7 0.000001288 0.000002100 -0.000000780 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006211 RMS 0.000002068 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003890 RMS 0.000000958 Search for a local minimum. Step number 6 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -3.34D-09 DEPred=-3.09D-09 R= 1.08D+00 Trust test= 1.08D+00 RLast= 1.70D-04 DXMaxT set to 5.05D-01 ITU= 0 0 1 1 1 0 Eigenvalues --- 0.01759 0.01848 0.01957 0.01999 0.02075 Eigenvalues --- 0.02153 0.02154 0.02155 0.02158 0.11518 Eigenvalues --- 0.13883 0.16000 0.16000 0.16000 0.16025 Eigenvalues --- 0.21176 0.21992 0.22311 0.33707 0.33719 Eigenvalues --- 0.33722 0.33738 0.33921 0.36066 0.42133 Eigenvalues --- 0.43681 0.45554 0.46455 0.48300 0.52456 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.14357 -0.14227 -0.00449 0.00388 -0.00069 Iteration 1 RMS(Cart)= 0.00000415 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61508 0.00000 0.00000 0.00000 -0.00001 2.61507 R2 2.04702 0.00000 0.00000 0.00000 0.00000 2.04702 R3 2.55570 0.00000 0.00000 0.00000 0.00000 2.55570 R4 2.64321 0.00000 0.00001 0.00000 0.00001 2.64322 R5 2.04758 0.00000 0.00000 0.00000 0.00000 2.04758 R6 2.64322 0.00000 0.00001 0.00000 0.00001 2.64322 R7 2.05081 0.00000 0.00000 0.00000 0.00000 2.05081 R8 2.61507 0.00000 0.00000 0.00000 0.00000 2.61507 R9 2.04758 0.00000 0.00000 0.00000 0.00000 2.04758 R10 2.04702 0.00000 0.00000 0.00000 0.00000 2.04702 R11 2.55571 0.00000 0.00000 -0.00001 -0.00001 2.55570 R12 1.92162 0.00000 0.00000 -0.00001 0.00000 1.92161 A1 2.16318 0.00000 0.00000 0.00000 0.00000 2.16317 A2 2.08107 0.00000 0.00000 0.00000 0.00000 2.08107 A3 2.03894 0.00000 0.00000 0.00000 0.00000 2.03894 A4 2.07834 0.00000 0.00000 0.00000 0.00000 2.07834 A5 2.08471 0.00000 0.00001 0.00000 0.00001 2.08472 A6 2.12014 0.00000 -0.00001 0.00000 -0.00001 2.12013 A7 2.09547 0.00000 -0.00001 0.00000 0.00000 2.09547 A8 2.09386 0.00000 0.00000 0.00000 0.00000 2.09386 A9 2.09385 0.00000 0.00000 0.00000 0.00000 2.09386 A10 2.07834 0.00000 0.00000 0.00000 0.00000 2.07834 A11 2.12013 0.00000 -0.00001 0.00000 -0.00001 2.12012 A12 2.08471 0.00000 0.00001 0.00000 0.00001 2.08472 A13 2.16318 0.00000 -0.00001 0.00000 -0.00001 2.16318 A14 2.08107 0.00000 0.00000 0.00000 0.00000 2.08107 A15 2.03893 0.00000 0.00000 0.00000 0.00001 2.03894 A16 2.15208 0.00000 0.00000 0.00000 0.00000 2.15208 A17 2.06556 0.00000 0.00000 0.00000 0.00000 2.06555 A18 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 D1 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14159 D5 0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00001 D6 -3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14159 D7 -3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D11 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D15 3.14159 0.00000 0.00000 0.00001 0.00000 -3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 3.14159 0.00000 0.00000 0.00001 0.00000 -3.14159 D18 0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00001 D19 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 D20 -3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14159 D21 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00001 D22 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D24 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 Item Value Threshold Converged? Maximum Force 0.000004 0.000015 YES RMS Force 0.000001 0.000010 YES Maximum Displacement 0.000014 0.000060 YES RMS Displacement 0.000004 0.000040 YES Predicted change in Energy=-9.661138D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3838 -DE/DX = 0.0 ! ! R2 R(1,6) 1.0832 -DE/DX = 0.0 ! ! R3 R(1,12) 1.3524 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3987 -DE/DX = 0.0 ! ! R5 R(2,7) 1.0835 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3987 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0852 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3838 -DE/DX = 0.0 ! ! R9 R(4,9) 1.0835 -DE/DX = 0.0 ! ! R10 R(5,10) 1.0832 -DE/DX = 0.0 ! ! R11 R(5,12) 1.3524 -DE/DX = 0.0 ! ! R12 R(11,12) 1.0169 -DE/DX = 0.0 ! ! A1 A(2,1,6) 123.9409 -DE/DX = 0.0 ! ! A2 A(2,1,12) 119.2365 -DE/DX = 0.0 ! ! A3 A(6,1,12) 116.8226 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.0801 -DE/DX = 0.0 ! ! A5 A(1,2,7) 119.4448 -DE/DX = 0.0 ! ! A6 A(3,2,7) 121.475 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.0618 -DE/DX = 0.0 ! ! A8 A(2,3,8) 119.9693 -DE/DX = 0.0 ! ! A9 A(4,3,8) 119.9689 -DE/DX = 0.0 ! ! A10 A(3,4,5) 119.0802 -DE/DX = 0.0 ! ! A11 A(3,4,9) 121.4746 -DE/DX = 0.0 ! ! A12 A(5,4,9) 119.4452 -DE/DX = 0.0 ! ! A13 A(4,5,10) 123.9414 -DE/DX = 0.0 ! ! A14 A(4,5,12) 119.2364 -DE/DX = 0.0 ! ! A15 A(10,5,12) 116.8223 -DE/DX = 0.0 ! ! A16 A(1,12,5) 123.305 -DE/DX = 0.0 ! ! A17 A(1,12,11) 118.3476 -DE/DX = 0.0 ! ! A18 A(5,12,11) 118.3474 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 180.0001 -DE/DX = 0.0 ! ! D2 D(6,1,2,7) 0.0 -DE/DX = 0.0 ! ! D3 D(12,1,2,3) -0.0001 -DE/DX = 0.0 ! ! D4 D(12,1,2,7) -180.0002 -DE/DX = 0.0 ! ! D5 D(2,1,12,5) 0.0005 -DE/DX = 0.0 ! ! D6 D(2,1,12,11) 180.0002 -DE/DX = 0.0 ! ! D7 D(6,1,12,5) 180.0003 -DE/DX = 0.0 ! ! D8 D(6,1,12,11) 0.0 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.0001 -DE/DX = 0.0 ! ! D10 D(1,2,3,8) -180.0 -DE/DX = 0.0 ! ! D11 D(7,2,3,4) 180.0 -DE/DX = 0.0 ! ! D12 D(7,2,3,8) 0.0001 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.0001 -DE/DX = 0.0 ! ! D14 D(2,3,4,9) -180.0001 -DE/DX = 0.0 ! ! D15 D(8,3,4,5) -180.0002 -DE/DX = 0.0 ! ! D16 D(8,3,4,9) -0.0001 -DE/DX = 0.0 ! ! D17 D(3,4,5,10) -180.0001 -DE/DX = 0.0 ! ! D18 D(3,4,5,12) 0.0004 -DE/DX = 0.0 ! ! D19 D(9,4,5,10) -0.0002 -DE/DX = 0.0 ! ! D20 D(9,4,5,12) 180.0004 -DE/DX = 0.0 ! ! D21 D(4,5,12,1) -0.0006 -DE/DX = 0.0 ! ! D22 D(4,5,12,11) -180.0004 -DE/DX = 0.0 ! ! D23 D(10,5,12,1) -180.0001 -DE/DX = 0.0 ! ! D24 D(10,5,12,11) 0.0002 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.015782 0.857579 0.000043 2 6 0 0.367890 0.836038 0.000505 3 6 0 1.066662 2.047713 -0.000042 4 6 0 0.368011 3.259461 -0.001042 5 6 0 -1.015660 3.238063 -0.001480 6 1 0 -1.634510 -0.031568 0.000412 7 1 0 0.885787 -0.115711 0.001280 8 1 0 2.151905 2.047662 0.000309 9 1 0 0.886012 4.211154 -0.001481 10 1 0 -1.634303 4.127268 -0.002246 11 1 0 -2.674749 2.047904 -0.001247 12 7 0 -1.657874 2.047851 -0.000922 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383840 0.000000 3 C 2.398539 1.398727 0.000000 4 C 2.771989 2.423423 1.398731 0.000000 5 C 2.380485 2.771992 2.398541 1.383836 0.000000 6 H 1.083239 2.182280 3.408774 3.852397 3.327682 7 H 2.136179 1.083533 2.170972 3.414657 3.855296 8 H 3.383864 2.156558 1.085243 2.156557 3.383862 9 H 3.855294 3.414654 2.170971 1.083534 2.136179 10 H 3.327678 3.852399 3.408778 2.182281 1.083239 11 H 2.041825 3.275099 3.741411 3.275097 2.041826 12 N 1.352417 2.360553 2.724535 2.360552 1.352421 6 7 8 9 10 6 H 0.000000 7 H 2.521702 0.000000 8 H 4.319738 2.506639 0.000000 9 H 4.934949 4.326866 2.506629 0.000000 10 H 4.158837 4.934951 4.319738 2.521711 0.000000 11 H 2.325146 4.166372 4.826654 4.166373 2.325142 12 N 2.079551 3.339344 3.809779 3.339346 2.079551 11 12 11 H 0.000000 12 N 1.016875 0.000000 Symmetry turned off by external request. Stoichiometry C5H6N(1+) Framework group C1[X(C5H6N)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 5.7831692 5.6655275 2.8618720 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.63690 -10.45807 -10.45806 -10.41807 -10.40822 Alpha occ. eigenvalues -- -10.40821 -1.21399 -1.02631 -0.99321 -0.86406 Alpha occ. eigenvalues -- -0.85982 -0.79009 -0.70595 -0.69953 -0.66589 Alpha occ. eigenvalues -- -0.65086 -0.64062 -0.57739 -0.57433 -0.50847 Alpha occ. eigenvalues -- -0.47886 Alpha virt. eigenvalues -- -0.25841 -0.22034 -0.12817 -0.07316 -0.05980 Alpha virt. eigenvalues -- -0.04343 -0.03531 -0.00499 0.01205 0.06131 Alpha virt. eigenvalues -- 0.08174 0.09930 0.10521 0.22792 0.25360 Alpha virt. eigenvalues -- 0.31051 0.32155 0.34487 0.36223 0.38380 Alpha virt. eigenvalues -- 0.38782 0.39754 0.40257 0.41022 0.43119 Alpha virt. eigenvalues -- 0.45704 0.49004 0.59052 0.60566 0.61128 Alpha virt. eigenvalues -- 0.62264 0.63202 0.64883 0.70354 0.71889 Alpha virt. eigenvalues -- 0.76127 0.78771 0.86484 0.90177 0.94544 Alpha virt. eigenvalues -- 0.96121 1.01904 1.05306 1.05616 1.17129 Alpha virt. eigenvalues -- 1.17285 1.19579 1.19721 1.22933 1.27444 Alpha virt. eigenvalues -- 1.49193 1.52415 1.55290 1.67957 1.68147 Alpha virt. eigenvalues -- 1.74584 1.75802 1.76379 1.76529 1.77670 Alpha virt. eigenvalues -- 1.81692 1.87589 1.91155 2.06878 2.08232 Alpha virt. eigenvalues -- 2.13637 2.15860 2.16469 2.19600 2.20174 Alpha virt. eigenvalues -- 2.20811 2.22522 2.22923 2.26428 2.26479 Alpha virt. eigenvalues -- 2.27923 2.36176 2.39382 2.39821 2.45313 Alpha virt. eigenvalues -- 2.57584 2.60413 2.61735 2.83152 2.85810 Alpha virt. eigenvalues -- 2.90814 3.03117 3.03178 3.04319 3.17194 Alpha virt. eigenvalues -- 3.28334 3.32208 3.75444 3.86415 3.94837 Alpha virt. eigenvalues -- 3.98237 4.13668 4.22312 4.57601 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.712183 0.544370 -0.034422 -0.035865 -0.053536 0.382042 2 C 0.544370 4.781444 0.514062 -0.018861 -0.035865 -0.024918 3 C -0.034422 0.514062 4.757777 0.514059 -0.034422 0.003233 4 C -0.035865 -0.018861 0.514059 4.781444 0.544373 0.000146 5 C -0.053536 -0.035865 -0.034422 0.544373 4.712183 0.003086 6 H 0.382042 -0.024918 0.003233 0.000146 0.003086 0.473724 7 H -0.034452 0.384663 -0.026777 0.003884 0.000292 -0.003077 8 H 0.004486 -0.034069 0.381148 -0.034069 0.004486 -0.000107 9 H 0.000292 0.003884 -0.026777 0.384663 -0.034452 0.000009 10 H 0.003086 0.000146 0.003233 -0.024917 0.382042 -0.000135 11 H -0.027770 0.003909 -0.000051 0.003909 -0.027770 -0.004808 12 N 0.360818 -0.013199 -0.042681 -0.013199 0.360816 -0.040620 7 8 9 10 11 12 1 C -0.034452 0.004486 0.000292 0.003086 -0.027770 0.360818 2 C 0.384663 -0.034069 0.003884 0.000146 0.003909 -0.013199 3 C -0.026777 0.381148 -0.026777 0.003233 -0.000051 -0.042681 4 C 0.003884 -0.034069 0.384663 -0.024917 0.003909 -0.013199 5 C 0.000292 0.004486 -0.034452 0.382042 -0.027770 0.360816 6 H -0.003077 -0.000107 0.000009 -0.000135 -0.004808 -0.040620 7 H 0.487327 -0.004567 -0.000109 0.000009 -0.000105 0.003384 8 H -0.004567 0.496743 -0.004567 -0.000107 0.000013 -0.000012 9 H -0.000109 -0.004567 0.487327 -0.003077 -0.000105 0.003384 10 H 0.000009 -0.000107 -0.003077 0.473724 -0.004808 -0.040621 11 H -0.000105 0.000013 -0.000105 -0.004808 0.358365 0.357177 12 N 0.003384 -0.000012 0.003384 -0.040621 0.357177 6.537353 Mulliken charges: 1 1 C 0.178769 2 C -0.105564 3 C -0.008381 4 C -0.105565 5 C 0.178768 6 H 0.211425 7 H 0.189528 8 H 0.190622 9 H 0.189528 10 H 0.211425 11 H 0.342044 12 N -0.472598 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.390194 2 C 0.083963 3 C 0.182241 4 C 0.083963 5 C 0.390192 12 N -0.130554 Electronic spatial extent (au): = 1079.3928 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.5477 Y= 9.8360 Z= -0.0030 Tot= 10.4563 Quadrupole moment (field-independent basis, Debye-Ang): XX= -14.8701 YY= -0.3848 ZZ= -35.4044 XY= -7.2651 XZ= 0.0080 YZ= -0.0157 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.0163 YY= 16.5016 ZZ= -18.5180 XY= -7.2651 XZ= 0.0080 YZ= -0.0157 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.4388 YYY= -84.8572 ZZZ= 0.0515 XYY= -10.5554 XXY= -30.4502 XXZ= 0.0001 XZZ= 10.5909 YZZ= -72.5006 YYZ= -0.0421 XYZ= 0.0204 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -167.0137 YYYY= -636.4188 ZZZZ= -34.0054 XXXY= 7.0405 XXXZ= -0.0026 YYYX= -3.9141 YYYZ= -0.0602 ZZZX= -0.0543 ZZZY= 0.1867 XXYY= -127.5589 XXZZ= -54.5669 YYZZ= -202.2254 XXYZ= 0.0070 YYXZ= 0.0446 ZZXY= 21.6878 N-N= 2.159885706384D+02 E-N=-9.985004058524D+02 KE= 2.461911098602D+02 1|1| IMPERIAL COLLEGE-CHWS-133|FOpt|RB3LYP|6-31G(d,p)|C5H6N1(1+)|WJ811 |19-Nov-2013|0||# opt=tight b3lyp/6-31g(d,p) nosymm geom=connectivity int=ultrafine scf=conver=9||Pyridine||1,1|C,-1.0157820296,0.8575787375 ,0.0000431269|C,0.3678901435,0.836038262,0.0005045682|C,1.0666616864,2 .0477126498,-0.0000421121|C,0.3680109045,3.2594611762,-0.0010422737|C, -1.0156597909,3.2380629849,-0.0014797478|H,-1.6345101713,-0.0315678821 ,0.0004115044|H,0.885787292,-0.1157110127,0.0012803045|H,2.1519048847, 2.0476618954,0.0003091966|H,0.8860116202,4.2111543618,-0.0014806973|H, -1.6343031144,4.1272681357,-0.0022460075|H,-2.6747489701,2.0479040464, -0.0012473461|N,-1.6578735748,2.0478511251,-0.0009215161||Version=EM64 W-G09RevD.01|HF=-248.6680609|RMSD=5.199e-010|RMSF=2.068e-006|Dipole=-0 .7366303,0.0000342,-0.000236|Quadrupole=1.4991068,12.2685683,-13.76767 51,-5.4014008,0.0059497,-0.0116366|PG=C01 [X(C5H6N1)]||@ ARSENIC FOR SMELTER FUMES HAVE I BEEN NAMED, I AM AN EVIL POISONOUS SMOKE... BUT WHEN FROM POISON I AM FREED, THROUGH ART AND SLEIGHT OF HAND, THEN CAN I CURE BOTH MAN AND BEAST, FROM DIRE DISEASE OFTTIMES DIRECT THEM; BUT PREPARE ME CORRECTLY, AND TAKE GREAT CARE THAT YOU FAITHFULLY KEEP WATCHFUL GUARD OVER ME; FOR ELSE I AM POISON, AND POISON REMAIN, THAT PIERCES THE HEART OF MANY A ONE. ATTRIBUTED TO THE PROBABLY MYTHICAL 15TH CENTURY MONK, BASILIUS VALENTINUS Job cpu time: 0 days 0 hours 4 minutes 24.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 19 16:02:05 2013.