Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1256. 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 21-Nov-2013 ****************************************** %chk=\\ic.ac.uk\homes\kk2311\Desktop\CN\KK_CN_OPT1.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=tight b3lyp/6-31g(d,p) geom=connectivity int=ultrafine scf=conve r=9 ---------------------------------------------------------------------- 1/7=10,14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,6=9,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/7=10,14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,6=9,38=5/2; 7//1,2,3,16; 1/7=10,14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------- KK_CN_opt2 ---------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C -1.9748 0.73924 0. H -2.02692 1.36003 0.89481 H -2.02692 1.36003 -0.89481 H -2.79153 0.01782 0. C -0.58588 -0.88688 -1.23746 C -0.58588 -0.88688 1.23746 H 0.36335 -1.4219 -1.23474 H -1.41631 -1.59211 -1.21477 H -0.65891 -0.25039 -2.11985 H -1.41631 -1.59211 1.21477 H 0.36335 -1.4219 1.23474 H -0.65891 -0.25039 2.11985 C 0.46841 1.00193 0. H 0.35422 1.6287 -0.8887 H 0.35422 1.6287 0.8887 N -0.66687 -0.01851 0. C 1.77685 0.35434 0. N 2.80548 -0.18104 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0903 estimate D2E/DX2 ! ! R2 R(1,3) 1.0903 estimate D2E/DX2 ! ! R3 R(1,4) 1.0897 estimate D2E/DX2 ! ! R4 R(1,16) 1.5116 estimate D2E/DX2 ! ! R5 R(5,7) 1.0896 estimate D2E/DX2 ! ! R6 R(5,8) 1.0897 estimate D2E/DX2 ! ! R7 R(5,9) 1.0904 estimate D2E/DX2 ! ! R8 R(5,16) 1.5139 estimate D2E/DX2 ! ! R9 R(6,10) 1.0897 estimate D2E/DX2 ! ! R10 R(6,11) 1.0896 estimate D2E/DX2 ! ! R11 R(6,12) 1.0904 estimate D2E/DX2 ! ! R12 R(6,16) 1.5139 estimate D2E/DX2 ! ! R13 R(13,14) 1.0935 estimate D2E/DX2 ! ! R14 R(13,15) 1.0935 estimate D2E/DX2 ! ! R15 R(13,16) 1.5265 estimate D2E/DX2 ! ! R16 R(13,17) 1.4599 estimate D2E/DX2 ! ! R17 R(17,18) 1.1596 estimate D2E/DX2 ! ! A1 A(2,1,3) 110.3075 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.9444 estimate D2E/DX2 ! ! A3 A(2,1,16) 109.0741 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.9444 estimate D2E/DX2 ! ! A5 A(3,1,16) 109.0741 estimate D2E/DX2 ! ! A6 A(4,1,16) 108.4597 estimate D2E/DX2 ! ! A7 A(7,5,8) 110.246 estimate D2E/DX2 ! ! A8 A(7,5,9) 110.302 estimate D2E/DX2 ! ! A9 A(7,5,16) 109.0386 estimate D2E/DX2 ! ! A10 A(8,5,9) 110.0936 estimate D2E/DX2 ! ! A11 A(8,5,16) 108.2659 estimate D2E/DX2 ! ! A12 A(9,5,16) 108.8474 estimate D2E/DX2 ! ! A13 A(10,6,11) 110.246 estimate D2E/DX2 ! ! A14 A(10,6,12) 110.0936 estimate D2E/DX2 ! ! A15 A(10,6,16) 108.2659 estimate D2E/DX2 ! ! A16 A(11,6,12) 110.302 estimate D2E/DX2 ! ! A17 A(11,6,16) 109.0386 estimate D2E/DX2 ! ! A18 A(12,6,16) 108.8474 estimate D2E/DX2 ! ! A19 A(14,13,15) 108.728 estimate D2E/DX2 ! ! A20 A(14,13,16) 107.7885 estimate D2E/DX2 ! ! A21 A(14,13,17) 110.3563 estimate D2E/DX2 ! ! A22 A(15,13,16) 107.7885 estimate D2E/DX2 ! ! A23 A(15,13,17) 110.3563 estimate D2E/DX2 ! ! A24 A(16,13,17) 111.7172 estimate D2E/DX2 ! ! A25 A(1,16,5) 109.5015 estimate D2E/DX2 ! ! A26 A(1,16,6) 109.5015 estimate D2E/DX2 ! ! A27 A(1,16,13) 107.9634 estimate D2E/DX2 ! ! A28 A(5,16,6) 109.6492 estimate D2E/DX2 ! ! A29 A(5,16,13) 110.0996 estimate D2E/DX2 ! ! A30 A(6,16,13) 110.0996 estimate D2E/DX2 ! ! A31 L(13,17,18,7,-1) 178.9824 estimate D2E/DX2 ! ! A32 L(13,17,18,7,-2) 180.5741 estimate D2E/DX2 ! ! D1 D(2,1,16,5) 179.8586 estimate D2E/DX2 ! ! D2 D(2,1,16,6) 59.6032 estimate D2E/DX2 ! ! D3 D(2,1,16,13) -60.2691 estimate D2E/DX2 ! ! D4 D(3,1,16,5) -59.6032 estimate D2E/DX2 ! ! D5 D(3,1,16,6) -179.8586 estimate D2E/DX2 ! ! D6 D(3,1,16,13) 60.2691 estimate D2E/DX2 ! ! D7 D(4,1,16,5) 60.1277 estimate D2E/DX2 ! ! D8 D(4,1,16,6) -60.1277 estimate D2E/DX2 ! ! D9 D(4,1,16,13) 180.0 estimate D2E/DX2 ! ! D10 D(7,5,16,1) 179.4529 estimate D2E/DX2 ! ! D11 D(7,5,16,6) -60.3819 estimate D2E/DX2 ! ! D12 D(7,5,16,13) 60.8984 estimate D2E/DX2 ! ! D13 D(8,5,16,1) -60.5869 estimate D2E/DX2 ! ! D14 D(8,5,16,6) 59.5783 estimate D2E/DX2 ! ! D15 D(8,5,16,13) -179.1414 estimate D2E/DX2 ! ! D16 D(9,5,16,1) 59.0793 estimate D2E/DX2 ! ! D17 D(9,5,16,6) 179.2445 estimate D2E/DX2 ! ! D18 D(9,5,16,13) -59.4752 estimate D2E/DX2 ! ! D19 D(10,6,16,1) 60.5869 estimate D2E/DX2 ! ! D20 D(10,6,16,5) -59.5783 estimate D2E/DX2 ! ! D21 D(10,6,16,13) 179.1414 estimate D2E/DX2 ! ! D22 D(11,6,16,1) -179.4529 estimate D2E/DX2 ! ! D23 D(11,6,16,5) 60.3819 estimate D2E/DX2 ! ! D24 D(11,6,16,13) -60.8984 estimate D2E/DX2 ! ! D25 D(12,6,16,1) -59.0793 estimate D2E/DX2 ! ! D26 D(12,6,16,5) -179.2445 estimate D2E/DX2 ! ! D27 D(12,6,16,13) 59.4752 estimate D2E/DX2 ! ! D28 D(14,13,16,1) -58.599 estimate D2E/DX2 ! ! D29 D(14,13,16,5) 60.8955 estimate D2E/DX2 ! ! D30 D(14,13,16,6) -178.0936 estimate D2E/DX2 ! ! D31 D(15,13,16,1) 58.599 estimate D2E/DX2 ! ! D32 D(15,13,16,5) 178.0936 estimate D2E/DX2 ! ! D33 D(15,13,16,6) -60.8955 estimate D2E/DX2 ! ! D34 D(17,13,16,1) 180.0 estimate D2E/DX2 ! ! D35 D(17,13,16,5) -60.5054 estimate D2E/DX2 ! ! D36 D(17,13,16,6) 60.5054 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 95 maximum allowed number of steps= 108. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.974797 0.739239 0.000000 2 1 0 -2.026920 1.360033 0.894807 3 1 0 -2.026920 1.360033 -0.894807 4 1 0 -2.791527 0.017818 0.000000 5 6 0 -0.585879 -0.886879 -1.237456 6 6 0 -0.585879 -0.886879 1.237456 7 1 0 0.363346 -1.421902 -1.234735 8 1 0 -1.416314 -1.592105 -1.214775 9 1 0 -0.658909 -0.250389 -2.119846 10 1 0 -1.416314 -1.592105 1.214775 11 1 0 0.363346 -1.421902 1.234735 12 1 0 -0.658909 -0.250389 2.119846 13 6 0 0.468415 1.001928 0.000000 14 1 0 0.354216 1.628702 -0.888702 15 1 0 0.354216 1.628702 0.888702 16 7 0 -0.666870 -0.018514 0.000000 17 6 0 1.776849 0.354343 0.000000 18 7 0 2.805478 -0.181040 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090313 0.000000 3 H 1.090313 1.789613 0.000000 4 H 1.089723 1.785174 1.785174 0.000000 5 C 2.470759 3.416396 2.691213 2.686011 0.000000 6 C 2.470759 2.691213 3.416396 2.686011 2.474913 7 H 3.414969 4.241166 3.683489 3.681112 1.089626 8 H 2.687517 3.679443 3.031558 2.441053 1.089716 9 H 2.684152 3.681446 2.442465 3.018898 1.090443 10 H 2.687517 3.031558 3.679443 2.441053 2.683357 11 H 3.414969 3.683489 4.241166 3.681112 2.701668 12 H 2.684152 2.442465 3.681446 3.018898 3.417885 13 C 2.457293 2.674998 2.674998 3.405245 2.492073 14 H 2.646741 2.987121 2.396253 3.644234 2.708055 15 H 2.646741 2.396253 2.987121 3.644234 3.425271 16 N 1.511576 2.133262 2.133262 2.124968 1.513907 17 C 3.771338 4.034941 4.034941 4.580754 2.941839 18 N 4.868053 5.150501 5.150501 5.600537 3.678425 6 7 8 9 10 6 C 0.000000 7 H 2.701668 0.000000 8 H 2.683357 1.787892 0.000000 9 H 3.417885 1.789098 1.786902 0.000000 10 H 1.089716 3.032533 2.429550 3.673359 0.000000 11 H 1.089626 2.469471 3.032533 3.697387 1.787892 12 H 1.090443 3.697387 3.673359 4.239693 1.786902 13 C 2.492073 2.722235 3.428832 2.707934 3.428832 14 H 3.425271 3.070181 3.689811 2.464371 4.234737 15 H 2.708055 3.716888 4.234737 3.689007 3.689811 16 N 1.513907 2.134342 2.124508 2.132505 2.124508 17 C 2.941839 2.584107 3.932001 3.285174 3.932001 18 N 3.678425 3.004716 4.614143 4.062085 4.614143 11 12 13 14 15 11 H 0.000000 12 H 1.789098 0.000000 13 C 2.722235 2.707934 0.000000 14 H 3.716888 3.689007 1.093471 0.000000 15 H 3.070181 2.464371 1.093471 1.777404 0.000000 16 N 2.134342 2.132505 1.526491 2.132072 2.132072 17 C 2.584107 3.285174 1.459920 2.106577 2.106577 18 N 3.004716 4.062085 2.619404 3.173901 3.173901 16 17 18 16 N 0.000000 17 C 2.472000 0.000000 18 N 3.476150 1.159617 0.000000 Stoichiometry C5H11N2(1+) Framework group CS[SG(C3HN2),X(C2H10)] Deg. of freedom 27 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.021523 1.844699 0.000000 2 1 0 -0.657969 2.350596 0.894807 3 1 0 -0.657969 2.350596 -0.894807 4 1 0 -2.111096 1.826582 0.000000 5 6 0 -1.021523 -0.293841 -1.237456 6 6 0 -1.021523 -0.293841 1.237456 7 1 0 -0.647226 -1.317159 -1.234735 8 1 0 -2.110998 -0.290743 -1.214775 9 1 0 -0.663673 0.237569 -2.119846 10 1 0 -2.110998 -0.290743 1.214775 11 1 0 -0.647226 -1.317159 1.234735 12 1 0 -0.663673 0.237569 2.119846 13 6 0 1.006872 0.457651 0.000000 14 1 0 1.327108 1.008411 -0.888702 15 1 0 1.327108 1.008411 0.888702 16 7 0 -0.519130 0.419054 0.000000 17 6 0 1.581202 -0.884553 0.000000 18 7 0 2.015643 -1.959715 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4765025 1.7564791 1.7397216 Standard basis: 6-31G(d,p) (6D, 7F) There are 99 symmetry adapted cartesian basis functions of A' symmetry. There are 61 symmetry adapted cartesian basis functions of A" symmetry. There are 99 symmetry adapted basis functions of A' symmetry. There are 61 symmetry adapted basis functions of A" symmetry. 160 basis functions, 273 primitive gaussians, 160 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 315.9063988808 Hartrees. NAtoms= 18 NActive= 18 NUniq= 12 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= 160 RedAO= T EigKep= 1.55D-03 NBF= 99 61 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 99 61 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") Virtual (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=124719753. 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) = -306.393761908 A.U. after 15 cycles NFock= 15 Conv=0.51D-09 -V/T= 2.0099 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") Virtual (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -14.66835 -14.51515 -10.47138 -10.42985 -10.42455 Alpha occ. eigenvalues -- -10.42454 -10.40308 -1.21468 -1.07876 -0.97240 Alpha occ. eigenvalues -- -0.94005 -0.93739 -0.83534 -0.74398 -0.72370 Alpha occ. eigenvalues -- -0.71780 -0.66919 -0.65226 -0.61722 -0.60853 Alpha occ. eigenvalues -- -0.60035 -0.59334 -0.59179 -0.59114 -0.52555 Alpha occ. eigenvalues -- -0.50892 -0.50048 Alpha virt. eigenvalues -- -0.18183 -0.14115 -0.12383 -0.08298 -0.07807 Alpha virt. eigenvalues -- -0.07103 -0.06116 -0.04151 -0.03685 -0.03556 Alpha virt. eigenvalues -- -0.02103 -0.02011 -0.01681 0.00425 0.01274 Alpha virt. eigenvalues -- 0.02376 0.03357 0.03899 0.17199 0.27891 Alpha virt. eigenvalues -- 0.27961 0.28840 0.29385 0.34992 0.36061 Alpha virt. eigenvalues -- 0.39382 0.41905 0.44266 0.47135 0.49020 Alpha virt. eigenvalues -- 0.51997 0.52648 0.54761 0.57841 0.58822 Alpha virt. eigenvalues -- 0.60937 0.61923 0.63664 0.64213 0.66890 Alpha virt. eigenvalues -- 0.68193 0.68249 0.69543 0.71481 0.72661 Alpha virt. eigenvalues -- 0.73277 0.74522 0.77621 0.77834 0.80153 Alpha virt. eigenvalues -- 0.81862 0.82386 0.99763 1.02749 1.09781 Alpha virt. eigenvalues -- 1.24655 1.25278 1.26101 1.26314 1.29061 Alpha virt. eigenvalues -- 1.30713 1.34492 1.37106 1.45168 1.52367 Alpha virt. eigenvalues -- 1.55020 1.60002 1.60936 1.61371 1.63373 Alpha virt. eigenvalues -- 1.65744 1.66723 1.68682 1.68972 1.76406 Alpha virt. eigenvalues -- 1.77198 1.81556 1.82010 1.82649 1.83818 Alpha virt. eigenvalues -- 1.86034 1.86802 1.89074 1.89080 1.90521 Alpha virt. eigenvalues -- 1.90858 1.92022 1.94671 1.97169 2.07536 Alpha virt. eigenvalues -- 2.10267 2.11239 2.16844 2.20410 2.21357 Alpha virt. eigenvalues -- 2.31459 2.38772 2.40797 2.43294 2.43651 Alpha virt. eigenvalues -- 2.45544 2.46558 2.47913 2.49437 2.53364 Alpha virt. eigenvalues -- 2.61615 2.65562 2.67035 2.67473 2.71168 Alpha virt. eigenvalues -- 2.71226 2.73181 2.76835 2.80027 2.94408 Alpha virt. eigenvalues -- 2.99820 3.03136 3.03364 3.15016 3.19426 Alpha virt. eigenvalues -- 3.20236 3.21978 3.22351 3.23270 3.29892 Alpha virt. eigenvalues -- 3.31102 3.90471 3.97327 4.09726 4.30694 Alpha virt. eigenvalues -- 4.32293 4.33553 4.54456 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.926270 0.389369 0.389369 0.391932 -0.043507 -0.043507 2 H 0.389369 0.495953 -0.023109 -0.022242 0.003737 -0.002941 3 H 0.389369 -0.023109 0.495953 -0.022242 -0.002941 0.003737 4 H 0.391932 -0.022242 -0.022242 0.488261 -0.003003 -0.003003 5 C -0.043507 0.003737 -0.002941 -0.003003 4.953243 -0.044237 6 C -0.043507 -0.002941 0.003737 -0.003003 -0.044237 4.953243 7 H 0.003514 -0.000174 0.000025 -0.000007 0.387876 -0.002668 8 H -0.002939 0.000031 -0.000403 0.002962 0.389955 -0.003304 9 H -0.002731 0.000012 0.003114 -0.000381 0.388592 0.003664 10 H -0.002939 -0.000403 0.000031 0.002962 -0.003304 0.389955 11 H 0.003514 0.000025 -0.000174 -0.000007 -0.002668 0.387876 12 H -0.002731 0.003114 0.000012 -0.000381 0.003664 0.388592 13 C -0.045872 -0.003098 -0.003098 0.003616 -0.042372 -0.042372 14 H -0.002244 -0.000470 0.003450 -0.000018 -0.002909 0.003575 15 H -0.002244 0.003450 -0.000470 -0.000018 0.003575 -0.002909 16 N 0.234985 -0.028721 -0.028721 -0.028053 0.229821 0.229821 17 C 0.004178 0.000126 0.000126 -0.000215 -0.005735 -0.005735 18 N -0.000044 0.000001 0.000001 0.000000 -0.001590 -0.001590 7 8 9 10 11 12 1 C 0.003514 -0.002939 -0.002731 -0.002939 0.003514 -0.002731 2 H -0.000174 0.000031 0.000012 -0.000403 0.000025 0.003114 3 H 0.000025 -0.000403 0.003114 0.000031 -0.000174 0.000012 4 H -0.000007 0.002962 -0.000381 0.002962 -0.000007 -0.000381 5 C 0.387876 0.389955 0.388592 -0.003304 -0.002668 0.003664 6 C -0.002668 -0.003304 0.003664 0.389955 0.387876 0.388592 7 H 0.469096 -0.020520 -0.021631 -0.000364 0.002644 0.000028 8 H -0.020520 0.490818 -0.022781 0.003294 -0.000364 0.000031 9 H -0.021631 -0.022781 0.497758 0.000031 0.000028 -0.000188 10 H -0.000364 0.003294 0.000031 0.490818 -0.020520 -0.022781 11 H 0.002644 -0.000364 0.000028 -0.020520 0.469096 -0.021631 12 H 0.000028 0.000031 -0.000188 -0.022781 -0.021631 0.497758 13 C -0.006130 0.003879 -0.001308 0.003879 -0.006130 -0.001308 14 H -0.000258 -0.000047 0.003114 -0.000144 0.000104 0.000015 15 H 0.000104 -0.000144 0.000015 -0.000047 -0.000258 0.003114 16 N -0.027983 -0.028161 -0.029748 -0.028161 -0.027983 -0.029748 17 C 0.009709 0.000175 -0.001195 0.000175 0.009709 -0.001195 18 N 0.002236 0.000025 -0.000019 0.000025 0.002236 -0.000019 13 14 15 16 17 18 1 C -0.045872 -0.002244 -0.002244 0.234985 0.004178 -0.000044 2 H -0.003098 -0.000470 0.003450 -0.028721 0.000126 0.000001 3 H -0.003098 0.003450 -0.000470 -0.028721 0.000126 0.000001 4 H 0.003616 -0.000018 -0.000018 -0.028053 -0.000215 0.000000 5 C -0.042372 -0.002909 0.003575 0.229821 -0.005735 -0.001590 6 C -0.042372 0.003575 -0.002909 0.229821 -0.005735 -0.001590 7 H -0.006130 -0.000258 0.000104 -0.027983 0.009709 0.002236 8 H 0.003879 -0.000047 -0.000144 -0.028161 0.000175 0.000025 9 H -0.001308 0.003114 0.000015 -0.029748 -0.001195 -0.000019 10 H 0.003879 -0.000144 -0.000047 -0.028161 0.000175 0.000025 11 H -0.006130 0.000104 -0.000258 -0.027983 0.009709 0.002236 12 H -0.001308 0.000015 0.003114 -0.029748 -0.001195 -0.000019 13 C 5.056289 0.386233 0.386233 0.221282 0.258900 -0.080143 14 H 0.386233 0.471631 -0.020940 -0.030996 -0.029254 -0.000373 15 H 0.386233 -0.020940 0.471631 -0.030996 -0.029254 -0.000373 16 N 0.221282 -0.030996 -0.030996 6.853210 -0.037552 -0.001099 17 C 0.258900 -0.029254 -0.029254 -0.037552 4.680741 0.792209 18 N -0.080143 -0.000373 -0.000373 -0.001099 0.792209 6.683029 Mulliken charges: 1 1 C -0.194372 2 H 0.185339 3 H 0.185339 4 H 0.189837 5 C -0.208197 6 C -0.208197 7 H 0.204502 8 H 0.187490 9 H 0.183653 10 H 0.187490 11 H 0.204502 12 H 0.183653 13 C -0.088479 14 H 0.219531 15 H 0.219531 16 N -0.411197 17 C 0.354087 18 N -0.394513 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.366142 5 C 0.367448 6 C 0.367448 13 C 0.350583 16 N -0.411197 17 C 0.354087 18 N -0.394513 Electronic spatial extent (au): = 802.1921 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.6577 Y= 4.4548 Z= 0.0000 Tot= 5.7640 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.0194 YY= -38.5514 ZZ= -34.6178 XY= 3.8616 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.3768 YY= -2.1552 ZZ= 1.7784 XY= 3.8616 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -19.8507 YYY= 24.6418 ZZZ= 0.0000 XYY= -15.9661 XXY= 14.3758 XXZ= 0.0000 XZZ= -5.0191 YZZ= 2.9748 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -429.9911 YYYY= -380.2182 ZZZZ= -178.0697 XXXY= 120.6024 XXXZ= 0.0000 YYYX= 119.2705 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -152.1790 XXZZ= -101.4476 YYZZ= -89.2218 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 38.9083 N-N= 3.159063988808D+02 E-N=-1.330072043374D+03 KE= 3.033946857711D+02 Symmetry A' KE= 2.542687255467D+02 Symmetry A" KE= 4.912596022438D+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 -0.000029740 -0.000042252 0.000000000 2 1 0.000008265 0.000004852 0.000050049 3 1 0.000008265 0.000004852 -0.000050049 4 1 0.000005478 0.000004394 0.000000000 5 6 -0.000084433 0.000022402 0.000028117 6 6 -0.000084433 0.000022402 -0.000028117 7 1 0.000026248 -0.000008104 0.000007642 8 1 -0.000003324 -0.000018744 -0.000030801 9 1 0.000035126 -0.000002070 -0.000014727 10 1 -0.000003324 -0.000018744 0.000030801 11 1 0.000026248 -0.000008104 -0.000007642 12 1 0.000035126 -0.000002070 0.000014727 13 6 0.000041348 -0.000065560 0.000000000 14 1 -0.000033941 0.000011992 -0.000039560 15 1 -0.000033941 0.000011992 0.000039560 16 7 0.000094853 0.000083574 0.000000000 17 6 0.000002329 -0.000013207 0.000000000 18 7 -0.000010151 0.000012395 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000094853 RMS 0.000033350 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000055230 RMS 0.000019927 Search for a local minimum. Step number 1 out of a maximum of 95 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 --- 0.00230 0.00230 0.00230 0.00230 0.04557 Eigenvalues --- 0.04744 0.04872 0.04872 0.04904 0.05521 Eigenvalues --- 0.05784 0.05813 0.05813 0.05869 0.05897 Eigenvalues --- 0.05897 0.06259 0.14256 0.14509 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.22524 0.29750 0.30961 0.30961 0.31193 Eigenvalues --- 0.34415 0.34415 0.34762 0.34762 0.34777 Eigenvalues --- 0.34777 0.34845 0.34846 0.34846 0.34856 Eigenvalues --- 0.34856 0.36974 1.28044 RFO step: Lambda=-7.59108158D-07 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00187344 RMS(Int)= 0.00000308 Iteration 2 RMS(Cart)= 0.00000316 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 ClnCor: largest displacement from symmetrization is 4.78D-05 for atom 18. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06039 0.00004 0.00000 0.00013 0.00013 2.06052 R2 2.06039 0.00004 0.00000 0.00013 0.00013 2.06052 R3 2.05928 -0.00001 0.00000 -0.00002 -0.00002 2.05926 R4 2.85647 -0.00001 0.00000 -0.00002 -0.00002 2.85644 R5 2.05909 0.00003 0.00000 0.00008 0.00008 2.05917 R6 2.05926 0.00001 0.00000 0.00004 0.00004 2.05930 R7 2.06064 0.00001 0.00000 0.00002 0.00002 2.06066 R8 2.86087 0.00001 0.00000 0.00003 0.00004 2.86091 R9 2.05926 0.00001 0.00000 0.00004 0.00004 2.05930 R10 2.05909 0.00003 0.00000 0.00008 0.00008 2.05917 R11 2.06064 0.00001 0.00000 0.00002 0.00002 2.06066 R12 2.86087 0.00001 0.00000 0.00003 0.00004 2.86091 R13 2.06636 0.00004 0.00000 0.00012 0.00013 2.06649 R14 2.06636 0.00004 0.00000 0.00012 0.00013 2.06649 R15 2.88465 -0.00005 0.00000 -0.00018 -0.00018 2.88447 R16 2.75885 -0.00001 0.00000 -0.00002 -0.00002 2.75883 R17 2.19136 -0.00001 0.00000 -0.00001 -0.00001 2.19135 A1 1.92523 0.00003 0.00000 0.00025 0.00026 1.92548 A2 1.91889 0.00001 0.00000 0.00000 0.00000 1.91889 A3 1.90370 -0.00002 0.00000 -0.00013 -0.00013 1.90357 A4 1.91889 0.00001 0.00000 0.00000 0.00000 1.91889 A5 1.90370 -0.00002 0.00000 -0.00013 -0.00013 1.90357 A6 1.89298 0.00001 0.00000 0.00000 0.00000 1.89298 A7 1.92416 -0.00001 0.00000 -0.00005 -0.00005 1.92411 A8 1.92513 -0.00001 0.00000 -0.00025 -0.00025 1.92489 A9 1.90308 -0.00003 0.00000 -0.00026 -0.00026 1.90282 A10 1.92150 -0.00002 0.00000 0.00006 0.00006 1.92156 A11 1.88960 0.00006 0.00000 0.00043 0.00043 1.89003 A12 1.89975 0.00001 0.00000 0.00008 0.00008 1.89982 A13 1.92416 -0.00001 0.00000 -0.00005 -0.00005 1.92411 A14 1.92150 -0.00002 0.00000 0.00006 0.00006 1.92156 A15 1.88960 0.00006 0.00000 0.00043 0.00043 1.89003 A16 1.92513 -0.00001 0.00000 -0.00025 -0.00025 1.92489 A17 1.90308 -0.00003 0.00000 -0.00026 -0.00026 1.90282 A18 1.89975 0.00001 0.00000 0.00008 0.00008 1.89982 A19 1.89766 0.00003 0.00000 0.00008 0.00008 1.89775 A20 1.88126 -0.00004 0.00000 -0.00028 -0.00028 1.88098 A21 1.92608 0.00002 0.00000 0.00017 0.00017 1.92626 A22 1.88126 -0.00004 0.00000 -0.00028 -0.00028 1.88098 A23 1.92608 0.00002 0.00000 0.00017 0.00017 1.92626 A24 1.94983 0.00002 0.00000 0.00011 0.00011 1.94994 A25 1.91116 0.00000 0.00000 -0.00003 -0.00003 1.91113 A26 1.91116 0.00000 0.00000 -0.00003 -0.00003 1.91113 A27 1.88432 0.00000 0.00000 0.00001 0.00001 1.88433 A28 1.91374 0.00000 0.00000 0.00002 0.00003 1.91376 A29 1.92160 0.00000 0.00000 0.00001 0.00001 1.92161 A30 1.92160 0.00000 0.00000 0.00001 0.00001 1.92161 A31 3.12383 0.00001 0.00000 0.00023 0.00022 3.12405 A32 3.15161 -0.00001 0.00000 -0.00013 -0.00015 3.15146 D1 3.13912 0.00000 0.00000 -0.00008 -0.00008 3.13905 D2 1.04027 0.00000 0.00000 -0.00007 -0.00007 1.04020 D3 -1.05189 0.00000 0.00000 -0.00008 -0.00008 -1.05197 D4 -1.04027 0.00000 0.00000 0.00007 0.00007 -1.04020 D5 -3.13912 0.00000 0.00000 0.00008 0.00008 -3.13905 D6 1.05189 0.00000 0.00000 0.00008 0.00008 1.05197 D7 1.04943 0.00000 0.00000 0.00000 0.00000 1.04942 D8 -1.04943 0.00000 0.00000 0.00000 0.00000 -1.04942 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 3.13204 0.00000 0.00000 0.00352 0.00352 3.13557 D11 -1.05386 0.00000 0.00000 0.00349 0.00349 -1.05038 D12 1.06288 0.00000 0.00000 0.00352 0.00352 1.06640 D13 -1.05744 0.00000 0.00000 0.00357 0.00357 -1.05388 D14 1.03984 0.00000 0.00000 0.00353 0.00353 1.04337 D15 -3.12661 0.00000 0.00000 0.00356 0.00356 -3.12305 D16 1.03113 0.00002 0.00000 0.00394 0.00393 1.03506 D17 3.12841 0.00002 0.00000 0.00390 0.00390 3.13231 D18 -1.03804 0.00002 0.00000 0.00393 0.00393 -1.03411 D19 1.05744 0.00000 0.00000 -0.00357 -0.00357 1.05388 D20 -1.03984 0.00000 0.00000 -0.00353 -0.00353 -1.04337 D21 3.12661 0.00000 0.00000 -0.00356 -0.00356 3.12305 D22 -3.13204 0.00000 0.00000 -0.00352 -0.00352 -3.13557 D23 1.05386 0.00000 0.00000 -0.00349 -0.00349 1.05038 D24 -1.06288 0.00000 0.00000 -0.00352 -0.00352 -1.06640 D25 -1.03113 -0.00002 0.00000 -0.00394 -0.00393 -1.03506 D26 -3.12841 -0.00002 0.00000 -0.00390 -0.00390 -3.13231 D27 1.03804 -0.00002 0.00000 -0.00393 -0.00393 1.03411 D28 -1.02275 0.00001 0.00000 0.00010 0.00010 -1.02265 D29 1.06283 0.00001 0.00000 0.00008 0.00008 1.06290 D30 -3.10832 0.00001 0.00000 0.00012 0.00012 -3.10820 D31 1.02275 -0.00001 0.00000 -0.00010 -0.00010 1.02265 D32 3.10832 -0.00001 0.00000 -0.00012 -0.00012 3.10820 D33 -1.06283 -0.00001 0.00000 -0.00008 -0.00008 -1.06290 D34 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D35 -1.05602 0.00000 0.00000 -0.00002 -0.00002 -1.05604 D36 1.05602 0.00000 0.00000 0.00002 0.00002 1.05604 Item Value Threshold Converged? Maximum Force 0.000055 0.000015 NO RMS Force 0.000020 0.000010 NO Maximum Displacement 0.007610 0.000060 NO RMS Displacement 0.001873 0.000040 NO Predicted change in Energy=-3.795180D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.975024 0.738826 0.000000 2 1 0 -2.027222 1.359538 0.894942 3 1 0 -2.027222 1.359538 -0.894942 4 1 0 -2.791549 0.017190 0.000000 5 6 0 -0.585713 -0.886906 -1.237483 6 6 0 -0.585713 -0.886906 1.237483 7 1 0 0.362204 -1.424310 -1.232723 8 1 0 -1.417934 -1.590125 -1.217031 9 1 0 -0.654882 -0.250070 -2.119950 10 1 0 -1.417934 -1.590125 1.217031 11 1 0 0.362204 -1.424310 1.232723 12 1 0 -0.654882 -0.250070 2.119950 13 6 0 0.468048 1.002107 0.000000 14 1 0 0.353370 1.628797 -0.888784 15 1 0 0.353370 1.628797 0.888784 16 7 0 -0.666902 -0.018564 0.000000 17 6 0 1.776712 0.355007 0.000000 18 7 0 2.805672 -0.179724 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090380 0.000000 3 H 1.090380 1.789884 0.000000 4 H 1.089712 1.785222 1.785222 0.000000 5 C 2.470739 3.416386 2.691058 2.685976 0.000000 6 C 2.470739 2.691058 3.416386 2.685976 2.474965 7 H 3.414880 4.241005 3.684191 3.680176 1.089667 8 H 2.686173 3.678610 3.029106 2.439558 1.089737 9 H 2.686053 3.682897 2.444340 3.021748 1.090456 10 H 2.686173 3.029106 3.678610 2.439558 2.685470 11 H 3.414880 3.684191 4.241005 3.680176 2.699864 12 H 2.686053 2.444340 3.682897 3.021748 3.417996 13 C 2.457217 2.674892 2.674892 3.405148 2.492017 14 H 2.646395 2.986871 2.395779 3.643862 2.707809 15 H 2.646395 2.395779 2.986871 3.643862 3.425150 16 N 1.511564 2.133204 2.133204 2.124949 1.513926 17 C 3.771318 4.034837 4.034837 4.580735 2.941898 18 N 4.868141 5.150448 5.150448 5.600685 3.678718 6 7 8 9 10 6 C 0.000000 7 H 2.699864 0.000000 8 H 2.685470 1.787914 0.000000 9 H 3.417996 1.788988 1.786969 0.000000 10 H 1.089737 3.032769 2.434062 3.676063 0.000000 11 H 1.089667 2.465446 3.032769 3.695095 1.787914 12 H 1.090456 3.695095 3.676063 4.239900 1.786969 13 C 2.492017 2.723658 3.428959 2.706124 3.428959 14 H 3.425150 3.072431 3.688729 2.462211 4.234789 15 H 2.707809 3.717840 4.234789 3.687709 3.688729 16 N 1.513926 2.134195 2.124857 2.132587 2.124857 17 C 2.941898 2.585809 3.933251 3.282218 3.933251 18 N 3.678718 3.006515 4.616194 4.058889 4.616194 11 12 13 14 15 11 H 0.000000 12 H 1.788988 0.000000 13 C 2.723658 2.706124 0.000000 14 H 3.717840 3.687709 1.093539 0.000000 15 H 3.072431 2.462211 1.093539 1.777569 0.000000 16 N 2.134195 2.132587 1.526394 2.131828 2.131828 17 C 2.585809 3.282218 1.459911 2.106746 2.106746 18 N 3.006515 4.058889 2.619392 3.174031 3.174031 16 17 18 16 N 0.000000 17 C 2.472003 0.000000 18 N 3.476312 1.159611 0.000000 Stoichiometry C5H11N2(1+) Framework group CS[SG(C3HN2),X(C2H10)] Deg. of freedom 27 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.021587 1.844652 0.000000 2 1 0 -0.658014 2.350441 0.894942 3 1 0 -0.658014 2.350441 -0.894942 4 1 0 -2.111148 1.826518 0.000000 5 6 0 -1.021587 -0.293850 -1.237483 6 6 0 -1.021587 -0.293850 1.237483 7 1 0 -0.650094 -1.318225 -1.232723 8 1 0 -2.111116 -0.287786 -1.217031 9 1 0 -0.660441 0.235223 -2.119950 10 1 0 -2.111116 -0.287786 1.217031 11 1 0 -0.650094 -1.318225 1.232723 12 1 0 -0.660441 0.235223 2.119950 13 6 0 1.006730 0.457624 0.000000 14 1 0 1.326688 1.008548 -0.888784 15 1 0 1.326688 1.008548 0.888784 16 7 0 -0.519177 0.419026 0.000000 17 6 0 1.581204 -0.884508 0.000000 18 7 0 2.016044 -1.959502 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4765230 1.7563849 1.7396837 Standard basis: 6-31G(d,p) (6D, 7F) There are 99 symmetry adapted cartesian basis functions of A' symmetry. There are 61 symmetry adapted cartesian basis functions of A" symmetry. There are 99 symmetry adapted basis functions of A' symmetry. There are 61 symmetry adapted basis functions of A" symmetry. 160 basis functions, 273 primitive gaussians, 160 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 315.9041266200 Hartrees. NAtoms= 18 NActive= 18 NUniq= 12 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= 160 RedAO= T EigKep= 1.55D-03 NBF= 99 61 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 99 61 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\kk2311\Desktop\CN\KK_CN_OPT1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000015 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") Keep R1 ints in memory in symmetry-blocked form, NReq=124719753. 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) = -306.393762082 A.U. after 9 cycles NFock= 9 Conv=0.43D-09 -V/T= 2.0099 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 -0.000010816 0.000015707 0.000000000 2 1 -0.000002767 -0.000001789 -0.000000480 3 1 -0.000002767 -0.000001789 0.000000480 4 1 0.000002942 0.000004697 0.000000000 5 6 -0.000003256 -0.000003574 0.000019348 6 6 -0.000003256 -0.000003574 -0.000019348 7 1 0.000006742 0.000008958 -0.000013948 8 1 0.000003913 -0.000001759 0.000010645 9 1 -0.000001870 -0.000001401 -0.000003124 10 1 0.000003913 -0.000001759 -0.000010645 11 1 0.000006742 0.000008958 0.000013948 12 1 -0.000001870 -0.000001401 0.000003124 13 6 0.000001049 -0.000018941 0.000000000 14 1 0.000004879 0.000000870 0.000005340 15 1 0.000004879 0.000000870 -0.000005340 16 7 0.000003567 -0.000007384 0.000000000 17 6 -0.000006283 0.000002474 0.000000000 18 7 -0.000005742 0.000000839 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019348 RMS 0.000007148 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000020099 RMS 0.000006009 Search for a local minimum. Step number 2 out of a maximum of 95 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 DE= -1.74D-07 DEPred=-3.80D-07 R= 4.59D-01 Trust test= 4.59D-01 RLast= 1.56D-02 DXMaxT set to 3.00D-01 ITU= 0 0 Eigenvalues --- 0.00230 0.00230 0.00230 0.00371 0.04570 Eigenvalues --- 0.04744 0.04870 0.04880 0.04904 0.05521 Eigenvalues --- 0.05610 0.05788 0.05814 0.05870 0.05888 Eigenvalues --- 0.05894 0.06261 0.14256 0.14507 0.15689 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16191 Eigenvalues --- 0.22580 0.29514 0.30961 0.30999 0.31264 Eigenvalues --- 0.34188 0.34415 0.34633 0.34762 0.34764 Eigenvalues --- 0.34777 0.34832 0.34846 0.34849 0.34854 Eigenvalues --- 0.34856 0.36980 1.28024 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-1.47788347D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.65338 0.34662 Iteration 1 RMS(Cart)= 0.00076505 RMS(Int)= 0.00000050 Iteration 2 RMS(Cart)= 0.00000052 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 4.48D-06 for atom 18. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06052 0.00000 -0.00004 0.00005 0.00000 2.06052 R2 2.06052 0.00000 -0.00004 0.00005 0.00000 2.06052 R3 2.05926 -0.00001 0.00001 -0.00002 -0.00001 2.05925 R4 2.85644 0.00002 0.00001 0.00003 0.00004 2.85648 R5 2.05917 0.00000 -0.00003 0.00003 0.00001 2.05918 R6 2.05930 0.00000 -0.00001 0.00001 0.00000 2.05930 R7 2.06066 0.00000 -0.00001 0.00001 0.00000 2.06067 R8 2.86091 -0.00001 -0.00001 -0.00001 -0.00002 2.86088 R9 2.05930 0.00000 -0.00001 0.00001 0.00000 2.05930 R10 2.05917 0.00000 -0.00003 0.00003 0.00001 2.05918 R11 2.06066 0.00000 -0.00001 0.00001 0.00000 2.06067 R12 2.86091 -0.00001 -0.00001 -0.00001 -0.00002 2.86088 R13 2.06649 0.00000 -0.00004 0.00004 -0.00001 2.06648 R14 2.06649 0.00000 -0.00004 0.00004 -0.00001 2.06648 R15 2.88447 -0.00001 0.00006 -0.00009 -0.00003 2.88444 R16 2.75883 -0.00001 0.00001 -0.00003 -0.00002 2.75881 R17 2.19135 -0.00001 0.00000 -0.00001 0.00000 2.19134 A1 1.92548 0.00000 -0.00009 0.00010 0.00001 1.92550 A2 1.91889 0.00000 0.00000 -0.00001 -0.00001 1.91888 A3 1.90357 0.00000 0.00005 -0.00004 0.00001 1.90358 A4 1.91889 0.00000 0.00000 -0.00001 -0.00001 1.91888 A5 1.90357 0.00000 0.00005 -0.00004 0.00001 1.90358 A6 1.89298 0.00000 0.00000 0.00000 0.00000 1.89298 A7 1.92411 0.00000 0.00002 0.00000 0.00002 1.92413 A8 1.92489 -0.00001 0.00009 -0.00014 -0.00006 1.92483 A9 1.90282 0.00001 0.00009 -0.00006 0.00003 1.90285 A10 1.92156 0.00000 -0.00002 0.00004 0.00002 1.92158 A11 1.89003 -0.00001 -0.00015 0.00012 -0.00003 1.89000 A12 1.89982 0.00000 -0.00003 0.00004 0.00001 1.89983 A13 1.92411 0.00000 0.00002 0.00000 0.00002 1.92413 A14 1.92156 0.00000 -0.00002 0.00004 0.00002 1.92158 A15 1.89003 -0.00001 -0.00015 0.00012 -0.00003 1.89000 A16 1.92489 -0.00001 0.00009 -0.00014 -0.00006 1.92483 A17 1.90282 0.00001 0.00009 -0.00006 0.00003 1.90285 A18 1.89982 0.00000 -0.00003 0.00004 0.00001 1.89983 A19 1.89775 -0.00001 -0.00003 0.00002 -0.00001 1.89773 A20 1.88098 0.00001 0.00010 -0.00007 0.00003 1.88101 A21 1.92626 0.00000 -0.00006 0.00006 0.00000 1.92625 A22 1.88098 0.00001 0.00010 -0.00007 0.00003 1.88101 A23 1.92626 0.00000 -0.00006 0.00006 0.00000 1.92625 A24 1.94994 -0.00001 -0.00004 0.00000 -0.00004 1.94990 A25 1.91113 0.00000 0.00001 0.00001 0.00002 1.91116 A26 1.91113 0.00000 0.00001 0.00001 0.00002 1.91116 A27 1.88433 0.00000 0.00000 0.00005 0.00004 1.88438 A28 1.91376 0.00000 -0.00001 -0.00004 -0.00005 1.91372 A29 1.92161 0.00000 0.00000 -0.00002 -0.00002 1.92159 A30 1.92161 0.00000 0.00000 -0.00002 -0.00002 1.92159 A31 3.12405 0.00000 -0.00008 0.00003 -0.00005 3.12400 A32 3.15146 0.00000 0.00005 -0.00002 0.00004 3.15150 D1 3.13905 0.00000 0.00003 -0.00005 -0.00003 3.13902 D2 1.04020 0.00000 0.00003 -0.00002 0.00000 1.04020 D3 -1.05197 0.00000 0.00003 -0.00004 -0.00001 -1.05198 D4 -1.04020 0.00000 -0.00003 0.00002 0.00000 -1.04020 D5 -3.13905 0.00000 -0.00003 0.00005 0.00003 -3.13902 D6 1.05197 0.00000 -0.00003 0.00004 0.00001 1.05198 D7 1.04942 0.00000 0.00000 -0.00002 -0.00001 1.04941 D8 -1.04942 0.00000 0.00000 0.00002 0.00001 -1.04941 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 3.13557 -0.00001 -0.00122 -0.00030 -0.00152 3.13404 D11 -1.05038 -0.00001 -0.00121 -0.00030 -0.00151 -1.05189 D12 1.06640 -0.00001 -0.00122 -0.00036 -0.00158 1.06482 D13 -1.05388 0.00000 -0.00124 -0.00026 -0.00150 -1.05537 D14 1.04337 0.00000 -0.00122 -0.00026 -0.00148 1.04188 D15 -3.12305 -0.00001 -0.00123 -0.00032 -0.00155 -3.12460 D16 1.03506 0.00000 -0.00136 -0.00012 -0.00148 1.03358 D17 3.13231 0.00000 -0.00135 -0.00012 -0.00147 3.13084 D18 -1.03411 -0.00001 -0.00136 -0.00017 -0.00154 -1.03564 D19 1.05388 0.00000 0.00124 0.00026 0.00150 1.05537 D20 -1.04337 0.00000 0.00122 0.00026 0.00148 -1.04188 D21 3.12305 0.00001 0.00123 0.00032 0.00155 3.12460 D22 -3.13557 0.00001 0.00122 0.00030 0.00152 -3.13404 D23 1.05038 0.00001 0.00121 0.00030 0.00151 1.05189 D24 -1.06640 0.00001 0.00122 0.00036 0.00158 -1.06482 D25 -1.03506 0.00000 0.00136 0.00012 0.00148 -1.03358 D26 -3.13231 0.00000 0.00135 0.00012 0.00147 -3.13084 D27 1.03411 0.00001 0.00136 0.00017 0.00154 1.03564 D28 -1.02265 0.00000 -0.00003 0.00003 -0.00001 -1.02266 D29 1.06290 0.00000 -0.00003 0.00006 0.00003 1.06294 D30 -3.10820 0.00000 -0.00004 -0.00001 -0.00005 -3.10825 D31 1.02265 0.00000 0.00003 -0.00003 0.00001 1.02266 D32 3.10820 0.00000 0.00004 0.00001 0.00005 3.10825 D33 -1.06290 0.00000 0.00003 -0.00006 -0.00003 -1.06294 D34 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D35 -1.05604 0.00000 0.00001 0.00003 0.00004 -1.05600 D36 1.05604 0.00000 -0.00001 -0.00003 -0.00004 1.05600 Item Value Threshold Converged? Maximum Force 0.000020 0.000015 NO RMS Force 0.000006 0.000010 YES Maximum Displacement 0.002900 0.000060 NO RMS Displacement 0.000765 0.000040 NO Predicted change in Energy=-8.395511D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.974969 0.739052 0.000000 2 1 0 -2.027109 1.359763 0.894947 3 1 0 -2.027109 1.359763 -0.894947 4 1 0 -2.791572 0.017513 0.000000 5 6 0 -0.585802 -0.886868 -1.237452 6 6 0 -0.585802 -0.886868 1.237452 7 1 0 0.362728 -1.423203 -1.233488 8 1 0 -1.417225 -1.591005 -1.216197 9 1 0 -0.656417 -0.250207 -2.119935 10 1 0 -1.417225 -1.591005 1.216197 11 1 0 0.362728 -1.423203 1.233488 12 1 0 -0.656417 -0.250207 2.119935 13 6 0 0.468185 1.001985 0.000000 14 1 0 0.353638 1.628702 -0.888778 15 1 0 0.353638 1.628702 0.888778 16 7 0 -0.666913 -0.018497 0.000000 17 6 0 1.776712 0.354634 0.000000 18 7 0 2.805535 -0.180359 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090381 0.000000 3 H 1.090381 1.789893 0.000000 4 H 1.089706 1.785208 1.785208 0.000000 5 C 2.470766 3.416407 2.691101 2.686003 0.000000 6 C 2.470766 2.691101 3.416407 2.686003 2.474904 7 H 3.414918 4.241044 3.683861 3.680593 1.089670 8 H 2.686890 3.679119 3.030213 2.440347 1.089736 9 H 2.685393 3.682432 2.443644 3.020709 1.090458 10 H 2.686890 3.030213 3.679119 2.440347 2.684673 11 H 3.414918 3.683861 4.241044 3.680593 2.700539 12 H 2.685393 2.443644 3.682432 3.020709 3.417948 13 C 2.457262 2.674963 2.674963 3.405173 2.491975 14 H 2.646472 2.986965 2.395897 3.643927 2.707805 15 H 2.646472 2.395897 2.986965 3.643927 3.425127 16 N 1.511586 2.133229 2.133229 2.124965 1.513913 17 C 3.771324 4.034882 4.034882 4.580707 2.941783 18 N 4.868114 5.150471 5.150471 5.600604 3.678533 6 7 8 9 10 6 C 0.000000 7 H 2.700539 0.000000 8 H 2.684673 1.787928 0.000000 9 H 3.417948 1.788956 1.786983 0.000000 10 H 1.089736 3.032713 2.432394 3.675098 0.000000 11 H 1.089670 2.466976 3.032713 3.695946 1.787928 12 H 1.090458 3.695946 3.675098 4.239869 1.786983 13 C 2.491975 2.722894 3.428922 2.706813 3.428922 14 H 3.425127 3.071324 3.689129 2.462977 4.234783 15 H 2.707805 3.717287 4.234783 3.688206 3.689129 16 N 1.513913 2.134210 2.124826 2.132586 2.124826 17 C 2.941783 2.584870 3.932669 3.283302 3.932669 18 N 3.678533 3.005572 4.615275 4.060063 4.615275 11 12 13 14 15 11 H 0.000000 12 H 1.788956 0.000000 13 C 2.722894 2.706813 0.000000 14 H 3.717287 3.688206 1.093536 0.000000 15 H 3.071324 2.462977 1.093536 1.777556 0.000000 16 N 2.134210 2.132586 1.526379 2.131834 2.131834 17 C 2.584870 3.283302 1.459899 2.106731 2.106731 18 N 3.005572 4.060063 2.619379 3.174024 3.174024 16 17 18 16 N 0.000000 17 C 2.471949 0.000000 18 N 3.476218 1.159610 0.000000 Stoichiometry C5H11N2(1+) Framework group CS[SG(C3HN2),X(C2H10)] Deg. of freedom 27 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.021535 1.844728 0.000000 2 1 0 -0.657973 2.350518 0.894947 3 1 0 -0.657973 2.350518 -0.894947 4 1 0 -2.111091 1.826601 0.000000 5 6 0 -1.021535 -0.293822 -1.237452 6 6 0 -1.021535 -0.293822 1.237452 7 1 0 -0.648772 -1.317742 -1.233488 8 1 0 -2.111054 -0.289093 -1.216197 9 1 0 -0.661659 0.236095 -2.119935 10 1 0 -2.111054 -0.289093 1.216197 11 1 0 -0.648772 -1.317742 1.233488 12 1 0 -0.661659 0.236095 2.119935 13 6 0 1.006768 0.457602 0.000000 14 1 0 1.326784 1.008496 -0.888778 15 1 0 1.326784 1.008496 0.888778 16 7 0 -0.519124 0.419079 0.000000 17 6 0 1.581120 -0.884570 0.000000 18 7 0 2.015801 -1.959627 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4766198 1.7564516 1.7397368 Standard basis: 6-31G(d,p) (6D, 7F) There are 99 symmetry adapted cartesian basis functions of A' symmetry. There are 61 symmetry adapted cartesian basis functions of A" symmetry. There are 99 symmetry adapted basis functions of A' symmetry. There are 61 symmetry adapted basis functions of A" symmetry. 160 basis functions, 273 primitive gaussians, 160 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 315.9070727088 Hartrees. NAtoms= 18 NActive= 18 NUniq= 12 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= 160 RedAO= T EigKep= 1.55D-03 NBF= 99 61 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 99 61 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\kk2311\Desktop\CN\KK_CN_OPT1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000003 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") Keep R1 ints in memory in symmetry-blocked form, NReq=124719753. 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) = -306.393762166 A.U. after 8 cycles NFock= 8 Conv=0.43D-09 -V/T= 2.0099 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 -0.000004171 0.000007854 0.000000000 2 1 -0.000000154 -0.000002500 -0.000001806 3 1 -0.000000154 -0.000002500 0.000001806 4 1 0.000000322 -0.000001665 0.000000000 5 6 -0.000004410 -0.000001502 0.000005108 6 6 -0.000004410 -0.000001502 -0.000005108 7 1 0.000000566 -0.000001030 -0.000003100 8 1 0.000001926 0.000002324 0.000001995 9 1 0.000001755 0.000000557 -0.000001091 10 1 0.000001926 0.000002324 -0.000001995 11 1 0.000000566 -0.000001030 0.000003100 12 1 0.000001755 0.000000557 0.000001091 13 6 -0.000003380 -0.000004968 0.000000000 14 1 0.000002552 0.000001827 0.000002415 15 1 0.000002552 0.000001827 -0.000002415 16 7 0.000002466 -0.000007352 0.000000000 17 6 -0.000000068 0.000006707 0.000000000 18 7 0.000000358 0.000000074 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007854 RMS 0.000002811 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000009089 RMS 0.000002235 Search for a local minimum. Step number 3 out of a maximum of 95 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= -8.41D-08 DEPred=-8.40D-08 R= 1.00D+00 Trust test= 1.00D+00 RLast= 6.43D-03 DXMaxT set to 3.00D-01 ITU= 0 0 0 Eigenvalues --- 0.00230 0.00230 0.00230 0.00378 0.04664 Eigenvalues --- 0.04720 0.04870 0.04879 0.04903 0.05521 Eigenvalues --- 0.05592 0.05792 0.05814 0.05870 0.05887 Eigenvalues --- 0.05894 0.06264 0.14256 0.14516 0.15755 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16042 0.16075 Eigenvalues --- 0.22833 0.29720 0.30921 0.30961 0.31131 Eigenvalues --- 0.34247 0.34415 0.34655 0.34762 0.34770 Eigenvalues --- 0.34777 0.34824 0.34846 0.34848 0.34856 Eigenvalues --- 0.34877 0.36929 1.28030 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-9.95626814D-10. DidBck=F Rises=F RFO-DIIS coefs: 0.85648 0.09047 0.05305 Iteration 1 RMS(Cart)= 0.00004155 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.68D-08 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06052 0.00000 -0.00001 0.00000 -0.00001 2.06051 R2 2.06052 0.00000 -0.00001 0.00000 -0.00001 2.06051 R3 2.05925 0.00000 0.00000 0.00000 0.00000 2.05925 R4 2.85648 0.00000 0.00000 0.00002 0.00001 2.85650 R5 2.05918 0.00000 0.00000 0.00001 0.00000 2.05918 R6 2.05930 0.00000 0.00000 -0.00001 -0.00001 2.05930 R7 2.06067 0.00000 0.00000 0.00000 0.00000 2.06067 R8 2.86088 0.00000 0.00000 -0.00001 -0.00001 2.86087 R9 2.05930 0.00000 0.00000 -0.00001 -0.00001 2.05930 R10 2.05918 0.00000 0.00000 0.00001 0.00000 2.05918 R11 2.06067 0.00000 0.00000 0.00000 0.00000 2.06067 R12 2.86088 0.00000 0.00000 -0.00001 -0.00001 2.86087 R13 2.06648 0.00000 -0.00001 0.00000 0.00000 2.06648 R14 2.06648 0.00000 -0.00001 0.00000 0.00000 2.06648 R15 2.88444 0.00000 0.00001 0.00000 0.00001 2.88445 R16 2.75881 0.00000 0.00000 -0.00001 -0.00001 2.75880 R17 2.19134 0.00000 0.00000 0.00000 0.00000 2.19135 A1 1.92550 0.00000 -0.00002 0.00003 0.00001 1.92551 A2 1.91888 0.00000 0.00000 0.00000 0.00000 1.91888 A3 1.90358 0.00000 0.00001 0.00000 0.00000 1.90358 A4 1.91888 0.00000 0.00000 0.00000 0.00000 1.91888 A5 1.90358 0.00000 0.00001 0.00000 0.00000 1.90358 A6 1.89298 0.00000 0.00000 -0.00001 -0.00001 1.89297 A7 1.92413 0.00000 0.00000 0.00000 0.00000 1.92413 A8 1.92483 0.00000 0.00002 -0.00004 -0.00001 1.92481 A9 1.90285 0.00001 0.00001 0.00002 0.00003 1.90288 A10 1.92158 0.00000 -0.00001 0.00001 0.00001 1.92159 A11 1.89000 0.00000 -0.00002 0.00000 -0.00002 1.88998 A12 1.89983 0.00000 -0.00001 0.00001 0.00000 1.89983 A13 1.92413 0.00000 0.00000 0.00000 0.00000 1.92413 A14 1.92158 0.00000 -0.00001 0.00001 0.00001 1.92159 A15 1.89000 0.00000 -0.00002 0.00000 -0.00002 1.88998 A16 1.92483 0.00000 0.00002 -0.00004 -0.00001 1.92481 A17 1.90285 0.00001 0.00001 0.00002 0.00003 1.90288 A18 1.89983 0.00000 -0.00001 0.00001 0.00000 1.89983 A19 1.89773 0.00000 0.00000 -0.00003 -0.00003 1.89771 A20 1.88101 0.00000 0.00001 0.00001 0.00002 1.88103 A21 1.92625 -0.00001 -0.00001 -0.00001 -0.00002 1.92623 A22 1.88101 0.00000 0.00001 0.00001 0.00002 1.88103 A23 1.92625 -0.00001 -0.00001 -0.00001 -0.00002 1.92623 A24 1.94990 0.00001 0.00000 0.00004 0.00004 1.94994 A25 1.91116 0.00000 0.00000 -0.00001 -0.00002 1.91114 A26 1.91116 0.00000 0.00000 -0.00001 -0.00002 1.91114 A27 1.88438 0.00000 -0.00001 0.00000 -0.00001 1.88437 A28 1.91372 0.00000 0.00001 -0.00001 -0.00001 1.91371 A29 1.92159 0.00000 0.00000 0.00002 0.00002 1.92161 A30 1.92159 0.00000 0.00000 0.00002 0.00002 1.92161 A31 3.12400 0.00000 0.00000 0.00000 -0.00001 3.12399 A32 3.15150 0.00000 0.00000 0.00000 0.00000 3.15150 D1 3.13902 0.00000 0.00001 -0.00003 -0.00002 3.13900 D2 1.04020 0.00000 0.00000 0.00000 0.00001 1.04021 D3 -1.05198 0.00000 0.00001 -0.00001 -0.00001 -1.05199 D4 -1.04020 0.00000 0.00000 0.00000 -0.00001 -1.04021 D5 -3.13902 0.00000 -0.00001 0.00003 0.00002 -3.13900 D6 1.05198 0.00000 -0.00001 0.00001 0.00001 1.05199 D7 1.04941 0.00000 0.00000 -0.00002 -0.00001 1.04940 D8 -1.04941 0.00000 0.00000 0.00002 0.00001 -1.04940 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 3.13404 0.00000 0.00003 0.00000 0.00003 3.13407 D11 -1.05189 0.00000 0.00003 -0.00004 -0.00001 -1.05189 D12 1.06482 0.00000 0.00004 -0.00001 0.00003 1.06485 D13 -1.05537 0.00000 0.00003 0.00001 0.00003 -1.05534 D14 1.04188 0.00000 0.00003 -0.00003 0.00000 1.04188 D15 -3.12460 0.00000 0.00003 0.00000 0.00004 -3.12456 D16 1.03358 0.00000 0.00000 0.00002 0.00003 1.03361 D17 3.13084 0.00000 0.00000 -0.00001 -0.00001 3.13083 D18 -1.03564 0.00000 0.00001 0.00002 0.00003 -1.03561 D19 1.05537 0.00000 -0.00003 -0.00001 -0.00003 1.05534 D20 -1.04188 0.00000 -0.00003 0.00003 0.00000 -1.04188 D21 3.12460 0.00000 -0.00003 0.00000 -0.00004 3.12456 D22 -3.13404 0.00000 -0.00003 0.00000 -0.00003 -3.13407 D23 1.05189 0.00000 -0.00003 0.00004 0.00001 1.05189 D24 -1.06482 0.00000 -0.00004 0.00001 -0.00003 -1.06485 D25 -1.03358 0.00000 0.00000 -0.00002 -0.00003 -1.03361 D26 -3.13084 0.00000 0.00000 0.00001 0.00001 -3.13083 D27 1.03564 0.00000 -0.00001 -0.00002 -0.00003 1.03561 D28 -1.02266 0.00000 0.00000 0.00001 0.00001 -1.02265 D29 1.06294 0.00000 -0.00001 0.00001 0.00000 1.06293 D30 -3.10825 0.00000 0.00000 0.00002 0.00002 -3.10823 D31 1.02266 0.00000 0.00000 -0.00001 -0.00001 1.02265 D32 3.10825 0.00000 0.00000 -0.00002 -0.00002 3.10823 D33 -1.06294 0.00000 0.00001 -0.00001 0.00000 -1.06293 D34 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D35 -1.05600 0.00000 0.00000 -0.00001 -0.00001 -1.05601 D36 1.05600 0.00000 0.00000 0.00001 0.00001 1.05601 Item Value Threshold Converged? Maximum Force 0.000009 0.000015 YES RMS Force 0.000002 0.000010 YES Maximum Displacement 0.000178 0.000060 NO RMS Displacement 0.000042 0.000040 NO Predicted change in Energy=-1.268713D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.974958 0.739047 0.000000 2 1 0 -2.027101 1.359752 0.894947 3 1 0 -2.027101 1.359752 -0.894947 4 1 0 -2.791554 0.017499 0.000000 5 6 0 -0.585819 -0.886884 -1.237446 6 6 0 -0.585819 -0.886884 1.237446 7 1 0 0.362686 -1.423264 -1.233509 8 1 0 -1.417272 -1.590979 -1.216167 9 1 0 -0.656416 -0.250223 -2.119932 10 1 0 -1.417272 -1.590979 1.216167 11 1 0 0.362686 -1.423264 1.233509 12 1 0 -0.656416 -0.250223 2.119932 13 6 0 0.468198 1.001987 0.000000 14 1 0 0.353659 1.628717 -0.888767 15 1 0 0.353659 1.628717 0.888767 16 7 0 -0.666898 -0.018508 0.000000 17 6 0 1.776750 0.354694 0.000000 18 7 0 2.805591 -0.180265 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090377 0.000000 3 H 1.090377 1.789894 0.000000 4 H 1.089707 1.785206 1.785206 0.000000 5 C 2.470755 3.416396 2.691091 2.685972 0.000000 6 C 2.470755 2.691091 3.416396 2.685972 2.474891 7 H 3.414925 4.241060 3.683868 3.680567 1.089671 8 H 2.686838 3.679064 3.030163 2.440270 1.089733 9 H 2.685390 3.682430 2.443642 3.020695 1.090460 10 H 2.686838 3.030163 3.679064 2.440270 2.684638 11 H 3.414925 3.683868 4.241060 3.680567 2.700553 12 H 2.685390 2.443642 3.682430 3.020695 3.417938 13 C 2.457264 2.674966 2.674966 3.405172 2.491999 14 H 2.646483 2.986971 2.395912 3.643939 2.707848 15 H 2.646483 2.395912 2.986971 3.643939 3.425149 16 N 1.511592 2.133233 2.133233 2.124961 1.513909 17 C 3.771344 4.034892 4.034892 4.580732 2.941857 18 N 4.868139 5.150485 5.150485 5.600638 3.678620 6 7 8 9 10 6 C 0.000000 7 H 2.700553 0.000000 8 H 2.684638 1.787926 0.000000 9 H 3.417938 1.788949 1.786986 0.000000 10 H 1.089733 3.032704 2.432335 3.675063 0.000000 11 H 1.089671 2.467019 3.032704 3.695966 1.787926 12 H 1.090460 3.695966 3.675063 4.239863 1.786986 13 C 2.491999 2.722962 3.428926 2.706824 3.428926 14 H 3.425149 3.071404 3.689151 2.463013 4.234784 15 H 2.707848 3.717356 4.234784 3.688216 3.689151 16 N 1.513909 2.134228 2.124804 2.132583 2.124804 17 C 2.941857 2.585007 3.932745 3.283342 3.932745 18 N 3.678620 3.005724 4.615382 4.060111 4.615382 11 12 13 14 15 11 H 0.000000 12 H 1.788949 0.000000 13 C 2.722962 2.706824 0.000000 14 H 3.717356 3.688216 1.093534 0.000000 15 H 3.071404 2.463013 1.093534 1.777535 0.000000 16 N 2.134228 2.132583 1.526386 2.131852 2.131852 17 C 2.585007 3.283342 1.459896 2.106711 2.106711 18 N 3.005724 4.060111 2.619375 3.174004 3.174004 16 17 18 16 N 0.000000 17 C 2.471982 0.000000 18 N 3.476254 1.159610 0.000000 Stoichiometry C5H11N2(1+) Framework group CS[SG(C3HN2),X(C2H10)] Deg. of freedom 27 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.021570 1.844701 0.000000 2 1 0 -0.658022 2.350494 0.894947 3 1 0 -0.658022 2.350494 -0.894947 4 1 0 -2.111125 1.826548 0.000000 5 6 0 -1.021570 -0.293839 -1.237446 6 6 0 -1.021570 -0.293839 1.237446 7 1 0 -0.648840 -1.317773 -1.233509 8 1 0 -2.111084 -0.289074 -1.216167 9 1 0 -0.661687 0.236071 -2.119932 10 1 0 -2.111084 -0.289074 1.216167 11 1 0 -0.648840 -1.317773 1.233509 12 1 0 -0.661687 0.236071 2.119932 13 6 0 1.006758 0.457607 0.000000 14 1 0 1.326781 1.008511 -0.888767 15 1 0 1.326781 1.008511 0.888767 16 7 0 -0.519141 0.419052 0.000000 17 6 0 1.581185 -0.884530 0.000000 18 7 0 2.015917 -1.959567 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4766042 1.7564197 1.7396974 Standard basis: 6-31G(d,p) (6D, 7F) There are 99 symmetry adapted cartesian basis functions of A' symmetry. There are 61 symmetry adapted cartesian basis functions of A" symmetry. There are 99 symmetry adapted basis functions of A' symmetry. There are 61 symmetry adapted basis functions of A" symmetry. 160 basis functions, 273 primitive gaussians, 160 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 315.9058156805 Hartrees. NAtoms= 18 NActive= 18 NUniq= 12 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= 160 RedAO= T EigKep= 1.55D-03 NBF= 99 61 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 99 61 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\kk2311\Desktop\CN\KK_CN_OPT1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000013 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") Keep R1 ints in memory in symmetry-blocked form, NReq=124719753. 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) = -306.393762167 A.U. after 7 cycles NFock= 7 Conv=0.47D-09 -V/T= 2.0099 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 -0.000003041 0.000003210 0.000000000 2 1 0.000000090 -0.000000906 -0.000000257 3 1 0.000000090 -0.000000906 0.000000257 4 1 0.000000027 -0.000000630 0.000000000 5 6 -0.000001022 0.000001101 0.000001584 6 6 -0.000001022 0.000001101 -0.000001584 7 1 0.000000813 0.000000252 -0.000000297 8 1 0.000000679 0.000000063 0.000000123 9 1 0.000000837 -0.000000156 -0.000000433 10 1 0.000000679 0.000000063 -0.000000123 11 1 0.000000813 0.000000252 0.000000297 12 1 0.000000837 -0.000000156 0.000000433 13 6 -0.000001607 -0.000002673 0.000000000 14 1 -0.000000649 0.000000446 -0.000000073 15 1 -0.000000649 0.000000446 0.000000073 16 7 0.000004709 -0.000001570 0.000000000 17 6 -0.000002036 -0.000000453 0.000000000 18 7 0.000000450 0.000000513 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004709 RMS 0.000001187 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000004797 RMS 0.000000785 Search for a local minimum. Step number 4 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.26D-09 DEPred=-1.27D-09 R= 9.94D-01 Trust test= 9.94D-01 RLast= 1.58D-04 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 Eigenvalues --- 0.00230 0.00230 0.00230 0.00379 0.04707 Eigenvalues --- 0.04841 0.04872 0.04903 0.05020 0.05513 Eigenvalues --- 0.05521 0.05814 0.05818 0.05870 0.05894 Eigenvalues --- 0.05928 0.06266 0.14256 0.14511 0.14927 Eigenvalues --- 0.15894 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16041 0.16370 Eigenvalues --- 0.23953 0.29963 0.30961 0.31058 0.33544 Eigenvalues --- 0.34383 0.34415 0.34587 0.34762 0.34777 Eigenvalues --- 0.34786 0.34801 0.34846 0.34851 0.34856 Eigenvalues --- 0.35561 0.36831 1.28022 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-9.92371919D-11. DidBck=F Rises=F RFO-DIIS coefs: 0.96966 0.05864 -0.01595 -0.01236 Iteration 1 RMS(Cart)= 0.00000928 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.30D-07 for atom 18. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06051 0.00000 0.00000 0.00000 0.00000 2.06051 R2 2.06051 0.00000 0.00000 0.00000 0.00000 2.06051 R3 2.05925 0.00000 0.00000 0.00000 0.00000 2.05925 R4 2.85650 0.00000 0.00000 0.00001 0.00001 2.85651 R5 2.05918 0.00000 0.00000 0.00000 0.00000 2.05918 R6 2.05930 0.00000 0.00000 0.00000 0.00000 2.05929 R7 2.06067 0.00000 0.00000 0.00000 0.00000 2.06067 R8 2.86087 0.00000 0.00000 -0.00001 -0.00001 2.86087 R9 2.05930 0.00000 0.00000 0.00000 0.00000 2.05929 R10 2.05918 0.00000 0.00000 0.00000 0.00000 2.05918 R11 2.06067 0.00000 0.00000 0.00000 0.00000 2.06067 R12 2.86087 0.00000 0.00000 -0.00001 -0.00001 2.86087 R13 2.06648 0.00000 0.00000 0.00000 0.00000 2.06648 R14 2.06648 0.00000 0.00000 0.00000 0.00000 2.06648 R15 2.88445 0.00000 0.00000 -0.00001 -0.00001 2.88444 R16 2.75880 0.00000 0.00000 0.00000 0.00000 2.75880 R17 2.19135 0.00000 0.00000 0.00000 0.00000 2.19135 A1 1.92551 0.00000 0.00000 0.00000 0.00001 1.92551 A2 1.91888 0.00000 0.00000 0.00000 0.00000 1.91888 A3 1.90358 0.00000 0.00000 0.00000 0.00000 1.90358 A4 1.91888 0.00000 0.00000 0.00000 0.00000 1.91888 A5 1.90358 0.00000 0.00000 0.00000 0.00000 1.90358 A6 1.89297 0.00000 0.00000 0.00000 0.00000 1.89296 A7 1.92413 0.00000 0.00000 0.00000 0.00000 1.92413 A8 1.92481 0.00000 0.00000 -0.00001 -0.00001 1.92481 A9 1.90288 0.00000 0.00000 0.00000 0.00000 1.90288 A10 1.92159 0.00000 0.00000 0.00000 0.00000 1.92159 A11 1.88998 0.00000 0.00001 -0.00001 0.00000 1.88998 A12 1.89983 0.00000 0.00000 0.00000 0.00000 1.89984 A13 1.92413 0.00000 0.00000 0.00000 0.00000 1.92413 A14 1.92159 0.00000 0.00000 0.00000 0.00000 1.92159 A15 1.88998 0.00000 0.00001 -0.00001 0.00000 1.88998 A16 1.92481 0.00000 0.00000 -0.00001 -0.00001 1.92481 A17 1.90288 0.00000 0.00000 0.00000 0.00000 1.90288 A18 1.89983 0.00000 0.00000 0.00000 0.00000 1.89984 A19 1.89771 0.00000 0.00000 -0.00001 0.00000 1.89770 A20 1.88103 0.00000 0.00000 0.00001 0.00000 1.88103 A21 1.92623 0.00000 0.00000 0.00000 0.00000 1.92623 A22 1.88103 0.00000 0.00000 0.00001 0.00000 1.88103 A23 1.92623 0.00000 0.00000 0.00000 0.00000 1.92623 A24 1.94994 0.00000 0.00000 0.00000 -0.00001 1.94993 A25 1.91114 0.00000 0.00000 0.00000 0.00000 1.91114 A26 1.91114 0.00000 0.00000 0.00000 0.00000 1.91114 A27 1.88437 0.00000 0.00000 0.00000 0.00000 1.88436 A28 1.91371 0.00000 0.00000 0.00000 0.00000 1.91371 A29 1.92161 0.00000 0.00000 0.00000 0.00000 1.92161 A30 1.92161 0.00000 0.00000 0.00000 0.00000 1.92161 A31 3.12399 0.00000 0.00000 0.00001 0.00001 3.12400 A32 3.15150 0.00000 0.00000 0.00000 0.00000 3.15150 D1 3.13900 0.00000 0.00000 0.00000 0.00000 3.13900 D2 1.04021 0.00000 0.00000 0.00000 -0.00001 1.04020 D3 -1.05199 0.00000 0.00000 0.00000 0.00000 -1.05199 D4 -1.04021 0.00000 0.00000 0.00000 0.00001 -1.04020 D5 -3.13900 0.00000 0.00000 0.00000 0.00000 -3.13900 D6 1.05199 0.00000 0.00000 0.00000 0.00000 1.05199 D7 1.04940 0.00000 0.00000 0.00000 0.00000 1.04940 D8 -1.04940 0.00000 0.00000 0.00000 0.00000 -1.04940 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 3.13407 0.00000 0.00000 0.00000 0.00000 3.13407 D11 -1.05189 0.00000 0.00000 0.00001 0.00001 -1.05188 D12 1.06485 0.00000 0.00000 0.00001 0.00001 1.06486 D13 -1.05534 0.00000 0.00000 0.00000 0.00001 -1.05533 D14 1.04188 0.00000 0.00000 0.00001 0.00001 1.04189 D15 -3.12456 0.00000 0.00000 0.00001 0.00001 -3.12455 D16 1.03361 0.00000 0.00001 0.00001 0.00001 1.03362 D17 3.13083 0.00000 0.00001 0.00001 0.00002 3.13085 D18 -1.03561 0.00000 0.00000 0.00001 0.00001 -1.03560 D19 1.05534 0.00000 0.00000 0.00000 -0.00001 1.05533 D20 -1.04188 0.00000 0.00000 -0.00001 -0.00001 -1.04189 D21 3.12456 0.00000 0.00000 -0.00001 -0.00001 3.12455 D22 -3.13407 0.00000 0.00000 0.00000 0.00000 -3.13407 D23 1.05189 0.00000 0.00000 -0.00001 -0.00001 1.05188 D24 -1.06485 0.00000 0.00000 -0.00001 -0.00001 -1.06486 D25 -1.03361 0.00000 -0.00001 -0.00001 -0.00001 -1.03362 D26 -3.13083 0.00000 -0.00001 -0.00001 -0.00002 -3.13085 D27 1.03561 0.00000 0.00000 -0.00001 -0.00001 1.03560 D28 -1.02265 0.00000 0.00000 0.00000 0.00000 -1.02265 D29 1.06293 0.00000 0.00000 0.00000 0.00000 1.06294 D30 -3.10823 0.00000 0.00000 0.00000 0.00000 -3.10823 D31 1.02265 0.00000 0.00000 0.00000 0.00000 1.02265 D32 3.10823 0.00000 0.00000 0.00000 0.00000 3.10823 D33 -1.06293 0.00000 0.00000 0.00000 0.00000 -1.06294 D34 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D35 -1.05601 0.00000 0.00000 0.00000 0.00000 -1.05601 D36 1.05601 0.00000 0.00000 0.00000 0.00000 1.05601 Item Value Threshold Converged? Maximum Force 0.000005 0.000015 YES RMS Force 0.000001 0.000010 YES Maximum Displacement 0.000040 0.000060 YES RMS Displacement 0.000009 0.000040 YES Predicted change in Energy=-1.055798D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0904 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0904 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0897 -DE/DX = 0.0 ! ! R4 R(1,16) 1.5116 -DE/DX = 0.0 ! ! R5 R(5,7) 1.0897 -DE/DX = 0.0 ! ! R6 R(5,8) 1.0897 -DE/DX = 0.0 ! ! R7 R(5,9) 1.0905 -DE/DX = 0.0 ! ! R8 R(5,16) 1.5139 -DE/DX = 0.0 ! ! R9 R(6,10) 1.0897 -DE/DX = 0.0 ! ! R10 R(6,11) 1.0897 -DE/DX = 0.0 ! ! R11 R(6,12) 1.0905 -DE/DX = 0.0 ! ! R12 R(6,16) 1.5139 -DE/DX = 0.0 ! ! R13 R(13,14) 1.0935 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0935 -DE/DX = 0.0 ! ! R15 R(13,16) 1.5264 -DE/DX = 0.0 ! ! R16 R(13,17) 1.4599 -DE/DX = 0.0 ! ! R17 R(17,18) 1.1596 -DE/DX = 0.0 ! ! A1 A(2,1,3) 110.3235 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.9437 -DE/DX = 0.0 ! ! A3 A(2,1,16) 109.067 -DE/DX = 0.0 ! ! A4 A(3,1,4) 109.9437 -DE/DX = 0.0 ! ! A5 A(3,1,16) 109.067 -DE/DX = 0.0 ! ! A6 A(4,1,16) 108.459 -DE/DX = 0.0 ! ! A7 A(7,5,8) 110.2445 -DE/DX = 0.0 ! ! A8 A(7,5,9) 110.2838 -DE/DX = 0.0 ! ! A9 A(7,5,16) 109.027 -DE/DX = 0.0 ! ! A10 A(8,5,9) 110.0987 -DE/DX = 0.0 ! ! A11 A(8,5,16) 108.2877 -DE/DX = 0.0 ! ! A12 A(9,5,16) 108.8524 -DE/DX = 0.0 ! ! A13 A(10,6,11) 110.2445 -DE/DX = 0.0 ! ! A14 A(10,6,12) 110.0987 -DE/DX = 0.0 ! ! A15 A(10,6,16) 108.2877 -DE/DX = 0.0 ! ! A16 A(11,6,12) 110.2838 -DE/DX = 0.0 ! ! A17 A(11,6,16) 109.027 -DE/DX = 0.0 ! ! A18 A(12,6,16) 108.8524 -DE/DX = 0.0 ! ! A19 A(14,13,15) 108.7305 -DE/DX = 0.0 ! ! A20 A(14,13,16) 107.7751 -DE/DX = 0.0 ! ! A21 A(14,13,17) 110.3649 -DE/DX = 0.0 ! ! A22 A(15,13,16) 107.7751 -DE/DX = 0.0 ! ! A23 A(15,13,17) 110.3649 -DE/DX = 0.0 ! ! A24 A(16,13,17) 111.7233 -DE/DX = 0.0 ! ! A25 A(1,16,5) 109.5003 -DE/DX = 0.0 ! ! A26 A(1,16,6) 109.5003 -DE/DX = 0.0 ! ! A27 A(1,16,13) 107.9662 -DE/DX = 0.0 ! ! A28 A(5,16,6) 109.6476 -DE/DX = 0.0 ! ! A29 A(5,16,13) 110.1002 -DE/DX = 0.0 ! ! A30 A(6,16,13) 110.1002 -DE/DX = 0.0 ! ! A31 L(13,17,18,7,-1) 178.9917 -DE/DX = 0.0 ! ! A32 L(13,17,18,7,-2) 180.5679 -DE/DX = 0.0 ! ! D1 D(2,1,16,5) 179.8514 -DE/DX = 0.0 ! ! D2 D(2,1,16,6) 59.5995 -DE/DX = 0.0 ! ! D3 D(2,1,16,13) -60.2746 -DE/DX = 0.0 ! ! D4 D(3,1,16,5) -59.5995 -DE/DX = 0.0 ! ! D5 D(3,1,16,6) -179.8514 -DE/DX = 0.0 ! ! D6 D(3,1,16,13) 60.2746 -DE/DX = 0.0 ! ! D7 D(4,1,16,5) 60.126 -DE/DX = 0.0 ! ! D8 D(4,1,16,6) -60.126 -DE/DX = 0.0 ! ! D9 D(4,1,16,13) 180.0 -DE/DX = 0.0 ! ! D10 D(7,5,16,1) 179.569 -DE/DX = 0.0 ! ! D11 D(7,5,16,6) -60.2691 -DE/DX = 0.0 ! ! D12 D(7,5,16,13) 61.0114 -DE/DX = 0.0 ! ! D13 D(8,5,16,1) -60.4665 -DE/DX = 0.0 ! ! D14 D(8,5,16,6) 59.6954 -DE/DX = 0.0 ! ! D15 D(8,5,16,13) -179.024 -DE/DX = 0.0 ! ! D16 D(9,5,16,1) 59.2215 -DE/DX = 0.0 ! ! D17 D(9,5,16,6) 179.3834 -DE/DX = 0.0 ! ! D18 D(9,5,16,13) -59.336 -DE/DX = 0.0 ! ! D19 D(10,6,16,1) 60.4665 -DE/DX = 0.0 ! ! D20 D(10,6,16,5) -59.6954 -DE/DX = 0.0 ! ! D21 D(10,6,16,13) 179.024 -DE/DX = 0.0 ! ! D22 D(11,6,16,1) -179.569 -DE/DX = 0.0 ! ! D23 D(11,6,16,5) 60.2691 -DE/DX = 0.0 ! ! D24 D(11,6,16,13) -61.0114 -DE/DX = 0.0 ! ! D25 D(12,6,16,1) -59.2215 -DE/DX = 0.0 ! ! D26 D(12,6,16,5) -179.3834 -DE/DX = 0.0 ! ! D27 D(12,6,16,13) 59.336 -DE/DX = 0.0 ! ! D28 D(14,13,16,1) -58.5935 -DE/DX = 0.0 ! ! D29 D(14,13,16,5) 60.9016 -DE/DX = 0.0 ! ! D30 D(14,13,16,6) -178.0886 -DE/DX = 0.0 ! ! D31 D(15,13,16,1) 58.5935 -DE/DX = 0.0 ! ! D32 D(15,13,16,5) 178.0886 -DE/DX = 0.0 ! ! D33 D(15,13,16,6) -60.9016 -DE/DX = 0.0 ! ! D34 D(17,13,16,1) 180.0 -DE/DX = 0.0 ! ! D35 D(17,13,16,5) -60.5049 -DE/DX = 0.0 ! ! D36 D(17,13,16,6) 60.5049 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.974958 0.739047 0.000000 2 1 0 -2.027101 1.359752 0.894947 3 1 0 -2.027101 1.359752 -0.894947 4 1 0 -2.791554 0.017499 0.000000 5 6 0 -0.585819 -0.886884 -1.237446 6 6 0 -0.585819 -0.886884 1.237446 7 1 0 0.362686 -1.423264 -1.233509 8 1 0 -1.417272 -1.590979 -1.216167 9 1 0 -0.656416 -0.250223 -2.119932 10 1 0 -1.417272 -1.590979 1.216167 11 1 0 0.362686 -1.423264 1.233509 12 1 0 -0.656416 -0.250223 2.119932 13 6 0 0.468198 1.001987 0.000000 14 1 0 0.353659 1.628717 -0.888767 15 1 0 0.353659 1.628717 0.888767 16 7 0 -0.666898 -0.018508 0.000000 17 6 0 1.776750 0.354694 0.000000 18 7 0 2.805591 -0.180265 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090377 0.000000 3 H 1.090377 1.789894 0.000000 4 H 1.089707 1.785206 1.785206 0.000000 5 C 2.470755 3.416396 2.691091 2.685972 0.000000 6 C 2.470755 2.691091 3.416396 2.685972 2.474891 7 H 3.414925 4.241060 3.683868 3.680567 1.089671 8 H 2.686838 3.679064 3.030163 2.440270 1.089733 9 H 2.685390 3.682430 2.443642 3.020695 1.090460 10 H 2.686838 3.030163 3.679064 2.440270 2.684638 11 H 3.414925 3.683868 4.241060 3.680567 2.700553 12 H 2.685390 2.443642 3.682430 3.020695 3.417938 13 C 2.457264 2.674966 2.674966 3.405172 2.491999 14 H 2.646483 2.986971 2.395912 3.643939 2.707848 15 H 2.646483 2.395912 2.986971 3.643939 3.425149 16 N 1.511592 2.133233 2.133233 2.124961 1.513909 17 C 3.771344 4.034892 4.034892 4.580732 2.941857 18 N 4.868139 5.150485 5.150485 5.600638 3.678620 6 7 8 9 10 6 C 0.000000 7 H 2.700553 0.000000 8 H 2.684638 1.787926 0.000000 9 H 3.417938 1.788949 1.786986 0.000000 10 H 1.089733 3.032704 2.432335 3.675063 0.000000 11 H 1.089671 2.467019 3.032704 3.695966 1.787926 12 H 1.090460 3.695966 3.675063 4.239863 1.786986 13 C 2.491999 2.722962 3.428926 2.706824 3.428926 14 H 3.425149 3.071404 3.689151 2.463013 4.234784 15 H 2.707848 3.717356 4.234784 3.688216 3.689151 16 N 1.513909 2.134228 2.124804 2.132583 2.124804 17 C 2.941857 2.585007 3.932745 3.283342 3.932745 18 N 3.678620 3.005724 4.615382 4.060111 4.615382 11 12 13 14 15 11 H 0.000000 12 H 1.788949 0.000000 13 C 2.722962 2.706824 0.000000 14 H 3.717356 3.688216 1.093534 0.000000 15 H 3.071404 2.463013 1.093534 1.777535 0.000000 16 N 2.134228 2.132583 1.526386 2.131852 2.131852 17 C 2.585007 3.283342 1.459896 2.106711 2.106711 18 N 3.005724 4.060111 2.619375 3.174004 3.174004 16 17 18 16 N 0.000000 17 C 2.471982 0.000000 18 N 3.476254 1.159610 0.000000 Stoichiometry C5H11N2(1+) Framework group CS[SG(C3HN2),X(C2H10)] Deg. of freedom 27 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.021570 1.844701 0.000000 2 1 0 -0.658022 2.350494 0.894947 3 1 0 -0.658022 2.350494 -0.894947 4 1 0 -2.111125 1.826548 0.000000 5 6 0 -1.021570 -0.293839 -1.237446 6 6 0 -1.021570 -0.293839 1.237446 7 1 0 -0.648840 -1.317773 -1.233509 8 1 0 -2.111084 -0.289074 -1.216167 9 1 0 -0.661687 0.236071 -2.119932 10 1 0 -2.111084 -0.289074 1.216167 11 1 0 -0.648840 -1.317773 1.233509 12 1 0 -0.661687 0.236071 2.119932 13 6 0 1.006758 0.457607 0.000000 14 1 0 1.326781 1.008511 -0.888767 15 1 0 1.326781 1.008511 0.888767 16 7 0 -0.519141 0.419052 0.000000 17 6 0 1.581185 -0.884530 0.000000 18 7 0 2.015917 -1.959567 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4766042 1.7564197 1.7396974 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") Virtual (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') 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Alpha occ. eigenvalues -- -14.66835 -14.51515 -10.47139 -10.42987 -10.42456 Alpha occ. eigenvalues -- -10.42455 -10.40307 -1.21469 -1.07876 -0.97239 Alpha occ. eigenvalues -- -0.94005 -0.93739 -0.83533 -0.74401 -0.72367 Alpha occ. eigenvalues -- -0.71781 -0.66917 -0.65224 -0.61722 -0.60855 Alpha occ. eigenvalues -- -0.60036 -0.59333 -0.59176 -0.59113 -0.52554 Alpha occ. eigenvalues -- -0.50892 -0.50047 Alpha virt. eigenvalues -- -0.18183 -0.14117 -0.12381 -0.08298 -0.07808 Alpha virt. eigenvalues -- -0.07107 -0.06115 -0.04149 -0.03692 -0.03558 Alpha virt. eigenvalues -- -0.02097 -0.02023 -0.01672 0.00412 0.01291 Alpha virt. eigenvalues -- 0.02380 0.03357 0.03897 0.17190 0.27894 Alpha virt. eigenvalues -- 0.27958 0.28843 0.29389 0.34991 0.36062 Alpha virt. eigenvalues -- 0.39367 0.41894 0.44265 0.47140 0.49042 Alpha virt. eigenvalues -- 0.51999 0.52642 0.54754 0.57855 0.58819 Alpha virt. eigenvalues -- 0.60939 0.61921 0.63651 0.64205 0.66895 Alpha virt. eigenvalues -- 0.68195 0.68247 0.69545 0.71482 0.72655 Alpha virt. eigenvalues -- 0.73281 0.74516 0.77622 0.77826 0.80149 Alpha virt. eigenvalues -- 0.81859 0.82387 0.99769 1.02748 1.09795 Alpha virt. eigenvalues -- 1.24653 1.25280 1.26100 1.26314 1.29063 Alpha virt. eigenvalues -- 1.30691 1.34489 1.37104 1.45171 1.52360 Alpha virt. eigenvalues -- 1.55027 1.60005 1.60936 1.61381 1.63369 Alpha virt. eigenvalues -- 1.65754 1.66702 1.68696 1.68960 1.76404 Alpha virt. eigenvalues -- 1.77187 1.81552 1.82005 1.82651 1.83825 Alpha virt. eigenvalues -- 1.86020 1.86803 1.89076 1.89090 1.90517 Alpha virt. eigenvalues -- 1.90877 1.92028 1.94658 1.97168 2.07532 Alpha virt. eigenvalues -- 2.10271 2.11241 2.16831 2.20412 2.21351 Alpha virt. eigenvalues -- 2.31451 2.38770 2.40795 2.43290 2.43651 Alpha virt. eigenvalues -- 2.45535 2.46556 2.47904 2.49433 2.53354 Alpha virt. eigenvalues -- 2.61615 2.65556 2.67042 2.67452 2.71159 Alpha virt. eigenvalues -- 2.71235 2.73172 2.76834 2.80023 2.94404 Alpha virt. eigenvalues -- 2.99814 3.03127 3.03351 3.15005 3.19421 Alpha virt. eigenvalues -- 3.20223 3.21973 3.22345 3.23270 3.29895 Alpha virt. eigenvalues -- 3.31094 3.90478 3.97323 4.09730 4.30694 Alpha virt. eigenvalues -- 4.32287 4.33552 4.54454 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.926290 0.389360 0.389360 0.391931 -0.043511 -0.043511 2 H 0.389360 0.495963 -0.023095 -0.022245 0.003738 -0.002932 3 H 0.389360 -0.023095 0.495963 -0.022245 -0.002932 0.003738 4 H 0.391931 -0.022245 -0.022245 0.488266 -0.003010 -0.003010 5 C -0.043511 0.003738 -0.002932 -0.003010 4.953245 -0.044240 6 C -0.043511 -0.002932 0.003738 -0.003010 -0.044240 4.953245 7 H 0.003515 -0.000174 0.000025 -0.000007 0.387881 -0.002683 8 H -0.002941 0.000032 -0.000404 0.002966 0.389953 -0.003285 9 H -0.002728 0.000011 0.003107 -0.000379 0.388589 0.003663 10 H -0.002941 -0.000404 0.000032 0.002966 -0.003285 0.389953 11 H 0.003515 0.000025 -0.000174 -0.000007 -0.002683 0.387881 12 H -0.002728 0.003107 0.000011 -0.000379 0.003663 0.388589 13 C -0.045879 -0.003098 -0.003098 0.003615 -0.042356 -0.042356 14 H -0.002246 -0.000470 0.003454 -0.000018 -0.002918 0.003578 15 H -0.002246 0.003454 -0.000470 -0.000018 0.003578 -0.002918 16 N 0.234961 -0.028731 -0.028731 -0.028043 0.229814 0.229814 17 C 0.004181 0.000126 0.000126 -0.000216 -0.005727 -0.005727 18 N -0.000043 0.000001 0.000001 0.000000 -0.001584 -0.001584 7 8 9 10 11 12 1 C 0.003515 -0.002941 -0.002728 -0.002941 0.003515 -0.002728 2 H -0.000174 0.000032 0.000011 -0.000404 0.000025 0.003107 3 H 0.000025 -0.000404 0.003107 0.000032 -0.000174 0.000011 4 H -0.000007 0.002966 -0.000379 0.002966 -0.000007 -0.000379 5 C 0.387881 0.389953 0.388589 -0.003285 -0.002683 0.003663 6 C -0.002683 -0.003285 0.003663 0.389953 0.387881 0.388589 7 H 0.469174 -0.020524 -0.021643 -0.000363 0.002660 0.000029 8 H -0.020524 0.490770 -0.022774 0.003274 -0.000363 0.000030 9 H -0.021643 -0.022774 0.497752 0.000030 0.000029 -0.000188 10 H -0.000363 0.003274 0.000030 0.490770 -0.020524 -0.022774 11 H 0.002660 -0.000363 0.000029 -0.020524 0.469174 -0.021643 12 H 0.000029 0.000030 -0.000188 -0.022774 -0.021643 0.497752 13 C -0.006127 0.003877 -0.001305 0.003877 -0.006127 -0.001305 14 H -0.000257 -0.000047 0.003119 -0.000144 0.000103 0.000016 15 H 0.000103 -0.000144 0.000016 -0.000047 -0.000257 0.003119 16 N -0.027986 -0.028144 -0.029743 -0.028144 -0.027986 -0.029743 17 C 0.009687 0.000176 -0.001203 0.000176 0.009687 -0.001203 18 N 0.002228 0.000025 -0.000019 0.000025 0.002228 -0.000019 13 14 15 16 17 18 1 C -0.045879 -0.002246 -0.002246 0.234961 0.004181 -0.000043 2 H -0.003098 -0.000470 0.003454 -0.028731 0.000126 0.000001 3 H -0.003098 0.003454 -0.000470 -0.028731 0.000126 0.000001 4 H 0.003615 -0.000018 -0.000018 -0.028043 -0.000216 0.000000 5 C -0.042356 -0.002918 0.003578 0.229814 -0.005727 -0.001584 6 C -0.042356 0.003578 -0.002918 0.229814 -0.005727 -0.001584 7 H -0.006127 -0.000257 0.000103 -0.027986 0.009687 0.002228 8 H 0.003877 -0.000047 -0.000144 -0.028144 0.000176 0.000025 9 H -0.001305 0.003119 0.000016 -0.029743 -0.001203 -0.000019 10 H 0.003877 -0.000144 -0.000047 -0.028144 0.000176 0.000025 11 H -0.006127 0.000103 -0.000257 -0.027986 0.009687 0.002228 12 H -0.001305 0.000016 0.003119 -0.029743 -0.001203 -0.000019 13 C 5.056415 0.386242 0.386242 0.221242 0.258837 -0.080163 14 H 0.386242 0.471656 -0.020932 -0.031020 -0.029257 -0.000374 15 H 0.386242 -0.020932 0.471656 -0.031020 -0.029257 -0.000374 16 N 0.221242 -0.031020 -0.031020 6.853268 -0.037540 -0.001096 17 C 0.258837 -0.029257 -0.029257 -0.037540 4.680691 0.792316 18 N -0.080163 -0.000374 -0.000374 -0.001096 0.792316 6.682910 Mulliken charges: 1 1 C -0.194339 2 H 0.185331 3 H 0.185331 4 H 0.189832 5 C -0.208214 6 C -0.208214 7 H 0.204461 8 H 0.187523 9 H 0.183665 10 H 0.187523 11 H 0.204461 12 H 0.183665 13 C -0.088532 14 H 0.219514 15 H 0.219514 16 N -0.411171 17 C 0.354126 18 N -0.394477 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.366155 5 C 0.367435 6 C 0.367435 13 C 0.350497 16 N -0.411171 17 C 0.354126 18 N -0.394477 Electronic spatial extent (au): = 802.2019 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.6588 Y= 4.4542 Z= 0.0000 Tot= 5.7642 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.0208 YY= -38.5523 ZZ= -34.6166 XY= 3.8615 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.3757 YY= -2.1557 ZZ= 1.7800 XY= 3.8615 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -19.8635 YYY= 24.6294 ZZZ= 0.0000 XYY= -15.9684 XXY= 14.3827 XXZ= 0.0000 XZZ= -5.0183 YZZ= 2.9729 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -430.0231 YYYY= -380.1905 ZZZZ= -178.0711 XXXY= 120.5870 XXXZ= 0.0000 YYYX= 119.2831 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -152.1864 XXZZ= -101.4406 YYZZ= -89.2340 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 38.9176 N-N= 3.159058156805D+02 E-N=-1.330070594644D+03 KE= 3.033943130282D+02 Symmetry A' KE= 2.542687164309D+02 Symmetry A" KE= 4.912559659731D+01 1|1| IMPERIAL COLLEGE-CHWS-131|FOpt|RB3LYP|6-31G(d,p)|C5H11N2(1+)|KK23 11|21-Nov-2013|0||# opt=tight b3lyp/6-31g(d,p) geom=connectivity int=u ltrafine scf=conver=9||KK_CN_opt2||1,1|C,-1.9749575169,0.7390472617,0. |H,-2.0271009841,1.359751728,0.8949468511|H,-2.0271009841,1.359751728, -0.8949468511|H,-2.7915536889,0.0174993072,0.|C,-0.5858189347,-0.88688 35957,-1.2374455612|C,-0.5858189347,-0.8868835957,1.2374455612|H,0.362 6864745,-1.4232642528,-1.2335094136|H,-1.4172716804,-1.5909793693,-1.2 161674224|H,-0.6564159329,-0.2502233721,-2.119931688|H,-1.4172716804,- 1.5909793693,1.2161674224|H,0.3626864745,-1.4232642528,1.2335094136|H, -0.6564159329,-0.2502233721,2.119931688|C,0.4681979162,1.0019873893,0. |H,0.3536585335,1.6287174226,-0.8887674833|H,0.3536585335,1.6287174226 ,0.8887674833|N,-0.6668976231,-0.0185082036,0.|C,1.7767502228,0.354694 4331,0.|N,2.8055911726,-0.1802648873,0.||Version=EM64W-G09RevD.01|Stat e=1-A'|HF=-306.3937622|RMSD=4.715e-010|RMSF=1.187e-006|Dipole=-2.23274 5,0.3973179,0.|Quadrupole=-3.3505191,2.0271557,1.3233634,1.3776867,0., 0.|PG=CS [SG(C3H1N2),X(C2H10)]||@ THAT'S WHAT MAKES US A GREAT COUNTRY. THE LITTLE THINGS ARE SERIOUS AND THE BIG ONES ARE NOT. WILL ROGERS Job cpu time: 0 days 0 hours 5 minutes 28.0 seconds. File lengths (MBytes): RWF= 15 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 21 14:10:53 2013.