Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4772. 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=E:\3rdyearlab\Aromaticity\N+\Nbenz_for symm.chk Default route: MaxDisk=10GB ---------------------------------------- # opt b3lyp/6-31g(d,p) geom=connectivity ---------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------- optNsymm -------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C 0. 0. 1.41555 C 0. 1.21179 0.7166 C 0. 1.19014 -0.66707 C 0. -1.19014 -0.66707 C 0. -1.21179 0.7166 H 0. 0. 2.50075 H 0. 2.16377 1.23404 H 0. 2.07934 -1.28573 H 0. 0. -2.32595 H 0. -2.07934 -1.28573 H 0. -2.16377 1.23404 N 0. 0. -1.30903 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3989 estimate D2E/DX2 ! ! R2 R(1,5) 1.3989 estimate D2E/DX2 ! ! R3 R(1,6) 1.0852 estimate D2E/DX2 ! ! R4 R(2,3) 1.3838 estimate D2E/DX2 ! ! R5 R(2,7) 1.0835 estimate D2E/DX2 ! ! R6 R(3,8) 1.0832 estimate D2E/DX2 ! ! R7 R(3,12) 1.3522 estimate D2E/DX2 ! ! R8 R(4,5) 1.3838 estimate D2E/DX2 ! ! R9 R(4,10) 1.0832 estimate D2E/DX2 ! ! R10 R(4,12) 1.3522 estimate D2E/DX2 ! ! R11 R(5,11) 1.0835 estimate D2E/DX2 ! ! R12 R(9,12) 1.0169 estimate D2E/DX2 ! ! A1 A(2,1,5) 120.0484 estimate D2E/DX2 ! ! A2 A(2,1,6) 119.9758 estimate D2E/DX2 ! ! A3 A(5,1,6) 119.9758 estimate D2E/DX2 ! ! A4 A(1,2,3) 119.0798 estimate D2E/DX2 ! ! A5 A(1,2,7) 121.4988 estimate D2E/DX2 ! ! A6 A(3,2,7) 119.4215 estimate D2E/DX2 ! ! A7 A(2,3,8) 123.9325 estimate D2E/DX2 ! ! A8 A(2,3,12) 119.2384 estimate D2E/DX2 ! ! A9 A(8,3,12) 116.8291 estimate D2E/DX2 ! ! A10 A(5,4,10) 123.9325 estimate D2E/DX2 ! ! A11 A(5,4,12) 119.2384 estimate D2E/DX2 ! ! A12 A(10,4,12) 116.8291 estimate D2E/DX2 ! ! A13 A(1,5,4) 119.0798 estimate D2E/DX2 ! ! A14 A(1,5,11) 121.4988 estimate D2E/DX2 ! ! A15 A(4,5,11) 119.4215 estimate D2E/DX2 ! ! A16 A(3,12,4) 123.3153 estimate D2E/DX2 ! ! A17 A(3,12,9) 118.3423 estimate D2E/DX2 ! ! A18 A(4,12,9) 118.3423 estimate D2E/DX2 ! ! D1 D(5,1,2,3) 0.0 estimate D2E/DX2 ! ! D2 D(5,1,2,7) 180.0 estimate D2E/DX2 ! ! D3 D(6,1,2,3) 180.0 estimate D2E/DX2 ! ! D4 D(6,1,2,7) 0.0 estimate D2E/DX2 ! ! D5 D(2,1,5,4) 0.0 estimate D2E/DX2 ! ! D6 D(2,1,5,11) 180.0 estimate D2E/DX2 ! ! D7 D(6,1,5,4) 180.0 estimate D2E/DX2 ! ! D8 D(6,1,5,11) 0.0 estimate D2E/DX2 ! ! D9 D(1,2,3,8) 180.0 estimate D2E/DX2 ! ! D10 D(1,2,3,12) 0.0 estimate D2E/DX2 ! ! D11 D(7,2,3,8) 0.0 estimate D2E/DX2 ! ! D12 D(7,2,3,12) 180.0 estimate D2E/DX2 ! ! D13 D(2,3,12,4) 0.0 estimate D2E/DX2 ! ! D14 D(2,3,12,9) 180.0 estimate D2E/DX2 ! ! D15 D(8,3,12,4) 180.0 estimate D2E/DX2 ! ! D16 D(8,3,12,9) 0.0 estimate D2E/DX2 ! ! D17 D(10,4,5,1) 180.0 estimate D2E/DX2 ! ! D18 D(10,4,5,11) 0.0 estimate D2E/DX2 ! ! D19 D(12,4,5,1) 0.0 estimate D2E/DX2 ! ! D20 D(12,4,5,11) 180.0 estimate D2E/DX2 ! ! D21 D(5,4,12,3) 0.0 estimate D2E/DX2 ! ! D22 D(5,4,12,9) 180.0 estimate D2E/DX2 ! ! D23 D(10,4,12,3) 180.0 estimate D2E/DX2 ! ! D24 D(10,4,12,9) 0.0 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 0.000000 0.000000 1.415548 2 6 0 0.000000 1.211786 0.716605 3 6 0 0.000000 1.190145 -0.667066 4 6 0 0.000000 -1.190145 -0.667066 5 6 0 0.000000 -1.211786 0.716605 6 1 0 0.000000 0.000000 2.500752 7 1 0 0.000000 2.163772 1.234037 8 1 0 0.000000 2.079337 -1.285730 9 1 0 0.000000 0.000000 -2.325947 10 1 0 0.000000 -2.079337 -1.285730 11 1 0 0.000000 -2.163772 1.234037 12 7 0 0.000000 0.000000 -1.309028 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398909 0.000000 3 C 2.398693 1.383840 0.000000 4 C 2.398693 2.771970 2.380289 0.000000 5 C 1.398909 2.423572 2.771970 1.383840 0.000000 6 H 1.085204 2.156759 3.384009 3.384009 2.156759 7 H 2.171372 1.083519 2.135918 3.855250 3.414986 8 H 3.408892 2.182198 1.083240 3.327500 3.852381 9 H 3.741495 3.274988 2.041649 2.041649 3.274988 10 H 3.408892 3.852381 3.327500 1.083240 2.182198 11 H 2.171372 3.414986 3.855250 2.135918 1.083519 12 N 2.724576 2.360426 1.352242 1.352242 2.360426 6 7 8 9 10 6 H 0.000000 7 H 2.507285 0.000000 8 H 4.319848 2.521181 0.000000 9 H 4.826699 4.165981 2.325015 0.000000 10 H 4.319848 4.934897 4.158675 2.325015 0.000000 11 H 2.507285 4.327545 4.934897 4.165981 2.521181 12 N 3.809780 3.339026 2.079468 1.016919 2.079468 11 12 11 H 0.000000 12 N 3.339026 0.000000 Stoichiometry C5H6N(1+) Framework group C2V[C2(HCNH),SGV(C4H4)] Deg. of freedom 11 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 -1.415642 2 6 0 0.000000 1.211786 -0.716698 3 6 0 0.000000 1.190145 0.666973 4 6 0 0.000000 -1.190145 0.666973 5 6 0 0.000000 -1.211786 -0.716698 6 1 0 0.000000 0.000000 -2.500846 7 1 0 0.000000 2.163772 -1.234131 8 1 0 0.000000 2.079337 1.285636 9 1 0 0.000000 0.000000 2.325853 10 1 0 0.000000 -2.079337 1.285636 11 1 0 0.000000 -2.163772 -1.234131 12 7 0 0.000000 0.000000 1.308934 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7831012 5.6656261 2.8618805 Standard basis: 6-31G(d,p) (6D, 7F) There are 52 symmetry adapted cartesian basis functions of A1 symmetry. There are 12 symmetry adapted cartesian basis functions of A2 symmetry. There are 18 symmetry adapted cartesian basis functions of B1 symmetry. There are 38 symmetry adapted cartesian basis functions of B2 symmetry. There are 52 symmetry adapted basis functions of A1 symmetry. There are 12 symmetry adapted basis functions of A2 symmetry. There are 18 symmetry adapted basis functions of B1 symmetry. There are 38 symmetry adapted basis functions of B2 symmetry. 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 215.9896213453 Hartrees. NAtoms= 12 NActive= 12 NUniq= 8 SFac= 2.25D+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= 9.12D-04 NBF= 52 12 18 38 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 52 12 18 38 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. Initial guess orbital symmetries: Occupied (A1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (B2) (A1) (B1) (A2) Virtual (B1) (A2) (B1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (B1) (A1) (A1) (B2) (A1) (A2) (A1) (B1) (B2) (A2) (B1) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (A2) (B1) (A1) (A2) (B1) (A2) (B1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A2) (B1) (B2) (A1) (B1) (B2) (A1) (B1) (A2) (B2) (B1) (A1) (A2) (B2) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (A2) (B1) (A2) (B1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=33472662. 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) = -248.668073849 A.U. after 14 cycles NFock= 14 Conv=0.26D-08 -V/T= 2.0101 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (B2) (A1) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (B2) (A1) (B1) (A2) Virtual (B1) (A2) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (A2) (A1) (B1) (B2) (A1) (B2) (A2) (B1) (B1) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (A2) (B1) (A1) (B1) (A2) (A2) (B1) (B2) (A1) (A1) (A1) (B2) (B2) (A1) (A1) (A2) (A1) (B1) (B2) (B1) (B2) (A1) (B1) (A2) (B2) (B1) (A1) (A2) (B2) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (A2) (B1) (A2) (B1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -14.63690 -10.45805 -10.45804 -10.41811 -10.40824 Alpha occ. eigenvalues -- -10.40823 -1.21407 -1.02627 -0.99323 -0.86405 Alpha occ. eigenvalues -- -0.85983 -0.79013 -0.70594 -0.69952 -0.66588 Alpha occ. eigenvalues -- -0.65084 -0.64067 -0.57740 -0.57433 -0.50844 Alpha occ. eigenvalues -- -0.47886 Alpha virt. eigenvalues -- -0.25840 -0.22034 -0.12818 -0.07319 -0.05980 Alpha virt. eigenvalues -- -0.04343 -0.03527 -0.00495 0.01200 0.06135 Alpha virt. eigenvalues -- 0.08177 0.09929 0.10518 0.22784 0.25357 Alpha virt. eigenvalues -- 0.31049 0.32160 0.34492 0.36224 0.38381 Alpha virt. eigenvalues -- 0.38780 0.39753 0.40259 0.41018 0.43116 Alpha virt. eigenvalues -- 0.45704 0.49002 0.59053 0.60566 0.61128 Alpha virt. eigenvalues -- 0.62264 0.63203 0.64883 0.70352 0.71890 Alpha virt. eigenvalues -- 0.76125 0.78770 0.86486 0.90185 0.94540 Alpha virt. eigenvalues -- 0.96119 1.01904 1.05305 1.05614 1.17130 Alpha virt. eigenvalues -- 1.17288 1.19576 1.19720 1.22932 1.27449 Alpha virt. eigenvalues -- 1.49181 1.52415 1.55291 1.67949 1.68147 Alpha virt. eigenvalues -- 1.74586 1.75805 1.76370 1.76523 1.77662 Alpha virt. eigenvalues -- 1.81695 1.87614 1.91160 2.06881 2.08225 Alpha virt. eigenvalues -- 2.13626 2.15860 2.16480 2.19605 2.20169 Alpha virt. eigenvalues -- 2.20807 2.22533 2.22917 2.26427 2.26484 Alpha virt. eigenvalues -- 2.27925 2.36161 2.39381 2.39825 2.45313 Alpha virt. eigenvalues -- 2.57583 2.60418 2.61721 2.83165 2.85820 Alpha virt. eigenvalues -- 2.90804 3.03114 3.03178 3.04326 3.17191 Alpha virt. eigenvalues -- 3.28348 3.32200 3.75442 3.86416 3.94841 Alpha virt. eigenvalues -- 3.98241 4.13673 4.22311 4.57601 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.757962 0.514011 -0.034411 -0.034411 0.514011 0.381153 2 C 0.514011 4.781433 0.544355 -0.035848 -0.018867 -0.034055 3 C -0.034411 0.544355 4.712221 -0.053562 -0.035848 0.004482 4 C -0.034411 -0.035848 -0.053562 4.712221 0.544355 0.004482 5 C 0.514011 -0.018867 -0.035848 0.544355 4.781433 -0.034055 6 H 0.381153 -0.034055 0.004482 0.004482 -0.034055 0.496668 7 H -0.026765 0.384675 -0.034464 0.000292 0.003879 -0.004558 8 H 0.003233 -0.024923 0.382046 0.003087 0.000146 -0.000107 9 H -0.000052 0.003912 -0.027784 -0.027784 0.003912 0.000013 10 H 0.003233 0.000146 0.003087 0.382046 -0.024923 -0.000107 11 H -0.026765 0.003879 0.000292 -0.034464 0.384675 -0.004558 12 N -0.042660 -0.013254 0.360942 0.360942 -0.013254 -0.000012 7 8 9 10 11 12 1 C -0.026765 0.003233 -0.000052 0.003233 -0.026765 -0.042660 2 C 0.384675 -0.024923 0.003912 0.000146 0.003879 -0.013254 3 C -0.034464 0.382046 -0.027784 0.003087 0.000292 0.360942 4 C 0.000292 0.003087 -0.027784 0.382046 -0.034464 0.360942 5 C 0.003879 0.000146 0.003912 -0.024923 0.384675 -0.013254 6 H -0.004558 -0.000107 0.000013 -0.000107 -0.004558 -0.000012 7 H 0.487322 -0.003081 -0.000105 0.000009 -0.000109 0.003386 8 H -0.003081 0.473733 -0.004812 -0.000135 0.000009 -0.040615 9 H -0.000105 -0.004812 0.358402 -0.004812 -0.000105 0.357173 10 H 0.000009 -0.000135 -0.004812 0.473733 -0.003081 -0.040615 11 H -0.000109 0.000009 -0.000105 -0.003081 0.487322 0.003386 12 N 0.003386 -0.040615 0.357173 -0.040615 0.003386 6.536974 Mulliken charges: 1 1 C -0.008539 2 C -0.105464 3 C 0.178643 4 C 0.178643 5 C -0.105464 6 H 0.190655 7 H 0.189518 8 H 0.211419 9 H 0.342044 10 H 0.211419 11 H 0.189518 12 N -0.472393 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.182116 2 C 0.084054 3 C 0.390062 4 C 0.390062 5 C 0.084054 12 N -0.130349 Electronic spatial extent (au): = 433.1663 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 1.8727 Tot= 1.8727 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.4046 YY= -20.5257 ZZ= -16.7620 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -11.1738 YY= 3.7051 ZZ= 7.4687 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 13.2110 XYY= 0.0000 XXY= 0.0000 XXZ= 1.7593 XZZ= 0.0000 YZZ= 0.0000 YYZ= 2.8383 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.0057 YYYY= -204.3977 ZZZZ= -173.5988 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -53.7613 XXZZ= -51.4851 YYZZ= -64.6993 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.159896213453D+02 E-N=-9.985023083097D+02 KE= 2.461911227317D+02 Symmetry A1 KE= 1.602107667620D+02 Symmetry A2 KE= 2.340152673823D+00 Symmetry B1 KE= 5.025403108481D+00 Symmetry B2 KE= 7.861480018737D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000000000 0.000000000 -0.000151082 2 6 0.000000000 -0.000121869 0.000014701 3 6 0.000000000 0.000108883 0.000112215 4 6 0.000000000 -0.000108883 0.000112215 5 6 0.000000000 0.000121869 0.000014701 6 1 0.000000000 0.000000000 0.000024340 7 1 0.000000000 -0.000016904 0.000058577 8 1 0.000000000 -0.000002886 -0.000008977 9 1 0.000000000 0.000000000 0.000039786 10 1 0.000000000 0.000002886 -0.000008977 11 1 0.000000000 0.000016904 0.000058577 12 7 0.000000000 0.000000000 -0.000266076 ------------------------------------------------------------------- Cartesian Forces: Max 0.000266076 RMS 0.000071189 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000146353 RMS 0.000047652 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 -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.02103 0.02145 0.02192 0.02211 0.02267 Eigenvalues --- 0.02310 0.02312 0.02319 0.02324 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.22000 0.22000 0.22000 0.35373 0.35572 Eigenvalues --- 0.35572 0.35606 0.35606 0.42857 0.43371 Eigenvalues --- 0.44833 0.46614 0.48406 0.52254 0.54015 RFO step: Lambda=-3.43602802D-07 EMin= 2.10318225D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00023928 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.71D-12 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64356 -0.00015 0.00000 -0.00036 -0.00036 2.64320 R2 2.64356 -0.00015 0.00000 -0.00036 -0.00036 2.64320 R3 2.05074 0.00002 0.00000 0.00007 0.00007 2.05081 R4 2.61508 0.00001 0.00000 0.00002 0.00002 2.61510 R5 2.04755 0.00001 0.00000 0.00004 0.00004 2.04759 R6 2.04703 0.00000 0.00000 0.00001 0.00001 2.04703 R7 2.55537 0.00014 0.00000 0.00029 0.00029 2.55566 R8 2.61508 0.00001 0.00000 0.00002 0.00002 2.61510 R9 2.04703 0.00000 0.00000 0.00001 0.00001 2.04703 R10 2.55537 0.00014 0.00000 0.00029 0.00029 2.55566 R11 2.04755 0.00001 0.00000 0.00004 0.00004 2.04759 R12 1.92170 -0.00004 0.00000 -0.00009 -0.00009 1.92161 A1 2.09524 0.00005 0.00000 0.00010 0.00010 2.09533 A2 2.09397 -0.00003 0.00000 -0.00005 -0.00005 2.09393 A3 2.09397 -0.00003 0.00000 -0.00005 -0.00005 2.09393 A4 2.07833 0.00003 0.00000 0.00008 0.00008 2.07841 A5 2.12055 -0.00008 0.00000 -0.00042 -0.00042 2.12013 A6 2.08430 0.00004 0.00000 0.00034 0.00034 2.08464 A7 2.16303 0.00002 0.00000 0.00005 0.00005 2.16308 A8 2.08110 -0.00001 0.00000 0.00002 0.00002 2.08112 A9 2.03905 0.00000 0.00000 -0.00007 -0.00007 2.03898 A10 2.16303 0.00002 0.00000 0.00005 0.00005 2.16308 A11 2.08110 -0.00001 0.00000 0.00002 0.00002 2.08112 A12 2.03905 0.00000 0.00000 -0.00007 -0.00007 2.03898 A13 2.07833 0.00003 0.00000 0.00008 0.00008 2.07841 A14 2.12055 -0.00008 0.00000 -0.00042 -0.00042 2.12013 A15 2.08430 0.00004 0.00000 0.00034 0.00034 2.08464 A16 2.15226 -0.00010 0.00000 -0.00029 -0.00029 2.15197 A17 2.06546 0.00005 0.00000 0.00014 0.00014 2.06561 A18 2.06546 0.00005 0.00000 0.00014 0.00014 2.06561 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000146 0.000450 YES RMS Force 0.000048 0.000300 YES Maximum Displacement 0.000819 0.001800 YES RMS Displacement 0.000239 0.001200 YES Predicted change in Energy=-1.718001D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3989 -DE/DX = -0.0001 ! ! R2 R(1,5) 1.3989 -DE/DX = -0.0001 ! ! R3 R(1,6) 1.0852 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3838 -DE/DX = 0.0 ! ! R5 R(2,7) 1.0835 -DE/DX = 0.0 ! ! R6 R(3,8) 1.0832 -DE/DX = 0.0 ! ! R7 R(3,12) 1.3522 -DE/DX = 0.0001 ! ! R8 R(4,5) 1.3838 -DE/DX = 0.0 ! ! R9 R(4,10) 1.0832 -DE/DX = 0.0 ! ! R10 R(4,12) 1.3522 -DE/DX = 0.0001 ! ! R11 R(5,11) 1.0835 -DE/DX = 0.0 ! ! R12 R(9,12) 1.0169 -DE/DX = 0.0 ! ! A1 A(2,1,5) 120.0484 -DE/DX = 0.0001 ! ! A2 A(2,1,6) 119.9758 -DE/DX = 0.0 ! ! A3 A(5,1,6) 119.9758 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.0798 -DE/DX = 0.0 ! ! A5 A(1,2,7) 121.4988 -DE/DX = -0.0001 ! ! A6 A(3,2,7) 119.4215 -DE/DX = 0.0 ! ! A7 A(2,3,8) 123.9325 -DE/DX = 0.0 ! ! A8 A(2,3,12) 119.2384 -DE/DX = 0.0 ! ! A9 A(8,3,12) 116.8291 -DE/DX = 0.0 ! ! A10 A(5,4,10) 123.9325 -DE/DX = 0.0 ! ! A11 A(5,4,12) 119.2384 -DE/DX = 0.0 ! ! A12 A(10,4,12) 116.8291 -DE/DX = 0.0 ! ! A13 A(1,5,4) 119.0798 -DE/DX = 0.0 ! ! A14 A(1,5,11) 121.4988 -DE/DX = -0.0001 ! ! A15 A(4,5,11) 119.4215 -DE/DX = 0.0 ! ! A16 A(3,12,4) 123.3153 -DE/DX = -0.0001 ! ! A17 A(3,12,9) 118.3423 -DE/DX = 0.0 ! ! A18 A(4,12,9) 118.3423 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(5,1,2,7) 180.0 -DE/DX = 0.0 ! ! D3 D(6,1,2,3) 180.0 -DE/DX = 0.0 ! ! D4 D(6,1,2,7) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,5,4) 0.0 -DE/DX = 0.0 ! ! D6 D(2,1,5,11) 180.0 -DE/DX = 0.0 ! ! D7 D(6,1,5,4) 180.0 -DE/DX = 0.0 ! ! D8 D(6,1,5,11) 0.0 -DE/DX = 0.0 ! ! D9 D(1,2,3,8) 180.0 -DE/DX = 0.0 ! ! D10 D(1,2,3,12) 0.0 -DE/DX = 0.0 ! ! D11 D(7,2,3,8) 0.0 -DE/DX = 0.0 ! ! D12 D(7,2,3,12) 180.0 -DE/DX = 0.0 ! ! D13 D(2,3,12,4) 0.0 -DE/DX = 0.0 ! ! D14 D(2,3,12,9) 180.0 -DE/DX = 0.0 ! ! D15 D(8,3,12,4) 180.0 -DE/DX = 0.0 ! ! D16 D(8,3,12,9) 0.0 -DE/DX = 0.0 ! ! D17 D(10,4,5,1) 180.0 -DE/DX = 0.0 ! ! D18 D(10,4,5,11) 0.0 -DE/DX = 0.0 ! ! D19 D(12,4,5,1) 0.0 -DE/DX = 0.0 ! ! D20 D(12,4,5,11) 180.0 -DE/DX = 0.0 ! ! D21 D(5,4,12,3) 0.0 -DE/DX = 0.0 ! ! D22 D(5,4,12,9) 180.0 -DE/DX = 0.0 ! ! D23 D(10,4,12,3) 180.0 -DE/DX = 0.0 ! ! D24 D(10,4,12,9) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 1.415548 2 6 0 0.000000 1.211786 0.716605 3 6 0 0.000000 1.190145 -0.667066 4 6 0 0.000000 -1.190145 -0.667066 5 6 0 0.000000 -1.211786 0.716605 6 1 0 0.000000 0.000000 2.500752 7 1 0 0.000000 2.163772 1.234037 8 1 0 0.000000 2.079337 -1.285730 9 1 0 0.000000 0.000000 -2.325947 10 1 0 0.000000 -2.079337 -1.285730 11 1 0 0.000000 -2.163772 1.234037 12 7 0 0.000000 0.000000 -1.309028 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398909 0.000000 3 C 2.398693 1.383840 0.000000 4 C 2.398693 2.771970 2.380289 0.000000 5 C 1.398909 2.423572 2.771970 1.383840 0.000000 6 H 1.085204 2.156759 3.384009 3.384009 2.156759 7 H 2.171372 1.083519 2.135918 3.855250 3.414986 8 H 3.408892 2.182198 1.083240 3.327500 3.852381 9 H 3.741495 3.274988 2.041649 2.041649 3.274988 10 H 3.408892 3.852381 3.327500 1.083240 2.182198 11 H 2.171372 3.414986 3.855250 2.135918 1.083519 12 N 2.724576 2.360426 1.352242 1.352242 2.360426 6 7 8 9 10 6 H 0.000000 7 H 2.507285 0.000000 8 H 4.319848 2.521181 0.000000 9 H 4.826699 4.165981 2.325015 0.000000 10 H 4.319848 4.934897 4.158675 2.325015 0.000000 11 H 2.507285 4.327545 4.934897 4.165981 2.521181 12 N 3.809780 3.339026 2.079468 1.016919 2.079468 11 12 11 H 0.000000 12 N 3.339026 0.000000 Stoichiometry C5H6N(1+) Framework group C2V[C2(HCNH),SGV(C4H4)] Deg. of freedom 11 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 -1.415642 2 6 0 0.000000 1.211786 -0.716698 3 6 0 0.000000 1.190145 0.666973 4 6 0 0.000000 -1.190145 0.666973 5 6 0 0.000000 -1.211786 -0.716698 6 1 0 0.000000 0.000000 -2.500846 7 1 0 0.000000 2.163772 -1.234131 8 1 0 0.000000 2.079337 1.285636 9 1 0 0.000000 0.000000 2.325853 10 1 0 0.000000 -2.079337 1.285636 11 1 0 0.000000 -2.163772 -1.234131 12 7 0 0.000000 0.000000 1.308934 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7831012 5.6656261 2.8618805 1|1| IMPERIAL COLLEGE-CHWS-134|FOpt|RB3LYP|6-31G(d,p)|C5H6N1(1+)|JK191 1|19-Nov-2013|0||# opt b3lyp/6-31g(d,p) geom=connectivity||optNsymm||1 ,1|C,0.,0.,1.41554805|C,0.,1.21178613,0.71660464|C,0.,1.19014466,-0.66 706636|C,0.,-1.19014466,-0.66706636|C,0.,-1.21178613,0.71660464|H,0.,0 .,2.50075205|H,0.,2.1637723,1.23403731|H,0.,2.07933745,-1.28572966|H,0 .,0.,-2.32594695|H,0.,-2.07933745,-1.28572966|H,0.,-2.1637723,1.234037 31|N,0.,0.,-1.30902795||Version=EM64W-G09RevD.01|State=1-A1|HF=-248.66 80738|RMSD=2.593e-009|RMSF=7.119e-005|Dipole=0.,0.,-0.7367949|Quadrupo le=-8.3074579,2.7546261,5.5528318,0.,0.,0.|PG=C02V [C2(H1C1N1H1),SGV(C 4H4)]||@ The juvenile sea squirt wanders through the sea searching for a suitable rock or hunk of coral to cling to and make its home for life. For this task it has a rudimentary nervous system. When it finds its spot and takes root, it doesn't need its brain any more so it eats it. It's rather like getting tenure. -- source unknown Job cpu time: 0 days 0 hours 0 minutes 11.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 19 16:35:32 2013.