Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/69723/Gau-31244.inp -scrdir=/home/scan-user-1/run/69723/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 31245. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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 C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64L-G09RevC.01 23-Sep-2011 21-Jan-2013 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.3661759.cx1b/rwf --------------------------------------------------------- # opt=tight freq b3lyp/6-31g(d,p) integral=grid=ultrafine --------------------------------------------------------- 1/7=10,14=-1,18=20,19=15,26=3,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/7=10,14=-1,18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/7=10,14=-1,18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------------------------- [N(CH3)3(CH2CN)]+ freq+opt -------------------------- Charge = 1 Multiplicity = 1 Symbolic Z-Matrix: N 0.51898 -0.41899 0. C 1.02159 0.29384 1.23749 H 0.66016 -0.23506 2.11994 H 2.11111 0.28752 1.21712 H 0.65055 1.31839 1.23276 C 1.02159 0.29384 -1.23749 H 2.11111 0.28752 -1.21712 H 0.66016 -0.23506 -2.11994 H 0.65055 1.31839 -1.23276 C 1.02159 -1.8447 0. H 0.65818 -2.35073 0.89489 H 0.65818 -2.35073 -0.89489 H 2.11111 -1.82593 0. C -1.00669 -0.4576 0. H -1.32674 -1.0086 0.88873 H -1.32674 -1.0086 -0.88873 C -1.58117 0.8845 0. N -2.01598 1.95951 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.514 estimate D2E/DX2 ! ! R2 R(1,6) 1.514 estimate D2E/DX2 ! ! R3 R(1,10) 1.5117 estimate D2E/DX2 ! ! R4 R(1,14) 1.5262 estimate D2E/DX2 ! ! R5 R(2,3) 1.0905 estimate D2E/DX2 ! ! R6 R(2,4) 1.0897 estimate D2E/DX2 ! ! R7 R(2,5) 1.0897 estimate D2E/DX2 ! ! R8 R(6,7) 1.0897 estimate D2E/DX2 ! ! R9 R(6,8) 1.0905 estimate D2E/DX2 ! ! R10 R(6,9) 1.0897 estimate D2E/DX2 ! ! R11 R(10,11) 1.0904 estimate D2E/DX2 ! ! R12 R(10,12) 1.0904 estimate D2E/DX2 ! ! R13 R(10,13) 1.0897 estimate D2E/DX2 ! ! R14 R(14,15) 1.0936 estimate D2E/DX2 ! ! R15 R(14,16) 1.0936 estimate D2E/DX2 ! ! R16 R(14,17) 1.4599 estimate D2E/DX2 ! ! R17 R(17,18) 1.1596 estimate D2E/DX2 ! ! A1 A(2,1,6) 109.6463 estimate D2E/DX2 ! ! A2 A(2,1,10) 109.4922 estimate D2E/DX2 ! ! A3 A(2,1,14) 110.1073 estimate D2E/DX2 ! ! A4 A(6,1,10) 109.4922 estimate D2E/DX2 ! ! A5 A(6,1,14) 110.1073 estimate D2E/DX2 ! ! A6 A(10,1,14) 107.9694 estimate D2E/DX2 ! ! A7 A(1,2,3) 108.8485 estimate D2E/DX2 ! ! A8 A(1,2,4) 108.2944 estimate D2E/DX2 ! ! A9 A(1,2,5) 109.0326 estimate D2E/DX2 ! ! A10 A(3,2,4) 110.1021 estimate D2E/DX2 ! ! A11 A(3,2,5) 110.2857 estimate D2E/DX2 ! ! A12 A(4,2,5) 110.2311 estimate D2E/DX2 ! ! A13 A(1,6,7) 108.2944 estimate D2E/DX2 ! ! A14 A(1,6,8) 108.8485 estimate D2E/DX2 ! ! A15 A(1,6,9) 109.0326 estimate D2E/DX2 ! ! A16 A(7,6,8) 110.1021 estimate D2E/DX2 ! ! A17 A(7,6,9) 110.2311 estimate D2E/DX2 ! ! A18 A(8,6,9) 110.2857 estimate D2E/DX2 ! ! A19 A(1,10,11) 109.079 estimate D2E/DX2 ! ! A20 A(1,10,12) 109.079 estimate D2E/DX2 ! ! A21 A(1,10,13) 108.4318 estimate D2E/DX2 ! ! A22 A(11,10,12) 110.3105 estimate D2E/DX2 ! ! A23 A(11,10,13) 109.9517 estimate D2E/DX2 ! ! A24 A(12,10,13) 109.9517 estimate D2E/DX2 ! ! A25 A(1,14,15) 107.7776 estimate D2E/DX2 ! ! A26 A(1,14,16) 107.7776 estimate D2E/DX2 ! ! A27 A(1,14,17) 111.7235 estimate D2E/DX2 ! ! A28 A(15,14,16) 108.7203 estimate D2E/DX2 ! ! A29 A(15,14,17) 110.3672 estimate D2E/DX2 ! ! A30 A(16,14,17) 110.3672 estimate D2E/DX2 ! ! A31 L(14,17,18,5,-1) 178.9929 estimate D2E/DX2 ! ! A32 L(14,17,18,5,-2) 179.4336 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -179.4785 estimate D2E/DX2 ! ! D2 D(6,1,2,4) -59.7847 estimate D2E/DX2 ! ! D3 D(6,1,2,5) 60.1708 estimate D2E/DX2 ! ! D4 D(10,1,2,3) -59.3323 estimate D2E/DX2 ! ! D5 D(10,1,2,4) 60.3614 estimate D2E/DX2 ! ! D6 D(10,1,2,5) -179.6831 estimate D2E/DX2 ! ! D7 D(14,1,2,3) 59.2285 estimate D2E/DX2 ! ! D8 D(14,1,2,4) 178.9222 estimate D2E/DX2 ! ! D9 D(14,1,2,5) -61.1223 estimate D2E/DX2 ! ! D10 D(2,1,6,7) 59.7847 estimate D2E/DX2 ! ! D11 D(2,1,6,8) 179.4785 estimate D2E/DX2 ! ! D12 D(2,1,6,9) -60.1708 estimate D2E/DX2 ! ! D13 D(10,1,6,7) -60.3614 estimate D2E/DX2 ! ! D14 D(10,1,6,8) 59.3323 estimate D2E/DX2 ! ! D15 D(10,1,6,9) 179.6831 estimate D2E/DX2 ! ! D16 D(14,1,6,7) -178.9222 estimate D2E/DX2 ! ! D17 D(14,1,6,8) -59.2285 estimate D2E/DX2 ! ! D18 D(14,1,6,9) 61.1223 estimate D2E/DX2 ! ! D19 D(2,1,10,11) 59.6059 estimate D2E/DX2 ! ! D20 D(2,1,10,12) -179.8462 estimate D2E/DX2 ! ! D21 D(2,1,10,13) -60.1202 estimate D2E/DX2 ! ! D22 D(6,1,10,11) 179.8462 estimate D2E/DX2 ! ! D23 D(6,1,10,12) -59.6059 estimate D2E/DX2 ! ! D24 D(6,1,10,13) 60.1202 estimate D2E/DX2 ! ! D25 D(14,1,10,11) -60.2739 estimate D2E/DX2 ! ! D26 D(14,1,10,12) 60.2739 estimate D2E/DX2 ! ! D27 D(14,1,10,13) 180.0 estimate D2E/DX2 ! ! D28 D(2,1,14,15) -60.9026 estimate D2E/DX2 ! ! D29 D(2,1,14,16) -178.0801 estimate D2E/DX2 ! ! D30 D(2,1,14,17) 60.5087 estimate D2E/DX2 ! ! D31 D(6,1,14,15) 178.0801 estimate D2E/DX2 ! ! D32 D(6,1,14,16) 60.9026 estimate D2E/DX2 ! ! D33 D(6,1,14,17) -60.5087 estimate D2E/DX2 ! ! D34 D(10,1,14,15) 58.5888 estimate D2E/DX2 ! ! D35 D(10,1,14,16) -58.5888 estimate D2E/DX2 ! ! D36 D(10,1,14,17) 180.0 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 7 0 0.518984 -0.418994 0.000000 2 6 0 1.021586 0.293840 1.237490 3 1 0 0.660163 -0.235063 2.119945 4 1 0 2.111111 0.287520 1.217118 5 1 0 0.650551 1.318388 1.232755 6 6 0 1.021586 0.293840 -1.237490 7 1 0 2.111111 0.287520 -1.217118 8 1 0 0.660163 -0.235063 -2.119945 9 1 0 0.650551 1.318388 -1.232755 10 6 0 1.021586 -1.844700 0.000000 11 1 0 0.658180 -2.350727 0.894885 12 1 0 0.658180 -2.350727 -0.894885 13 1 0 2.111106 -1.825926 0.000000 14 6 0 -1.006693 -0.457602 0.000000 15 1 0 -1.326744 -1.008596 0.888728 16 1 0 -1.326744 -1.008596 -0.888728 17 6 0 -1.581172 0.884501 0.000000 18 7 0 -2.015983 1.959509 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.513976 0.000000 3 H 2.132587 1.090455 0.000000 4 H 2.124949 1.089734 1.787020 0.000000 5 H 2.134360 1.089673 1.788969 1.787783 0.000000 6 C 1.513976 2.474980 3.418002 2.685555 2.699903 7 H 2.124949 2.685555 3.676185 2.434236 3.032788 8 H 2.132587 3.418002 4.239890 3.676185 3.695118 9 H 2.134360 2.699903 3.695118 3.032788 2.465510 10 C 1.511703 2.470776 2.686210 2.686039 3.415037 11 H 2.133492 2.691315 2.444752 3.029058 3.684646 12 H 2.133492 3.416551 3.683102 3.678575 4.241381 13 H 2.124691 2.685488 3.021630 2.438858 3.679622 14 C 1.526165 2.491980 2.705938 3.428890 2.724020 15 H 2.131708 2.707883 2.462123 3.688713 3.072931 16 H 2.131708 3.425171 3.687583 4.234779 3.718231 17 C 2.471792 2.941872 3.281947 3.933283 2.586219 18 N 3.476109 3.678676 4.058580 4.616257 3.006846 6 7 8 9 10 6 C 0.000000 7 H 1.089734 0.000000 8 H 1.090455 1.787020 0.000000 9 H 1.089673 1.787783 1.788969 0.000000 10 C 2.470776 2.686039 2.686210 3.415037 0.000000 11 H 3.416551 3.678575 3.683102 4.241381 1.090388 12 H 2.691315 3.029058 2.444752 3.684646 1.090388 13 H 2.685488 2.438858 3.021630 3.679622 1.089682 14 C 2.491980 3.428890 2.705938 2.724020 2.457225 15 H 3.425171 4.234779 3.687583 3.718231 2.646424 16 H 2.707883 3.688713 2.462123 3.072931 2.646424 17 C 2.941872 3.933283 3.281947 2.586219 3.771324 18 N 3.678676 4.616257 4.058580 3.006846 4.868145 11 12 13 14 15 11 H 0.000000 12 H 1.789770 0.000000 13 H 1.785281 1.785281 0.000000 14 C 2.675172 2.675172 3.404847 0.000000 15 H 2.396096 2.987058 3.643718 1.093556 0.000000 16 H 2.987058 2.396096 3.643718 1.093556 1.777456 17 C 4.035123 4.035123 4.580320 1.459886 2.106748 18 N 5.150738 5.150738 5.600213 2.619369 3.174041 16 17 18 16 H 0.000000 17 C 2.106748 0.000000 18 N 3.174041 1.159613 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 7 0 -0.518984 0.418994 0.000000 2 6 0 -1.021586 -0.293840 1.237490 3 1 0 -0.660163 0.235063 2.119945 4 1 0 -2.111111 -0.287520 1.217118 5 1 0 -0.650551 -1.318388 1.232755 6 6 0 -1.021586 -0.293840 -1.237490 7 1 0 -2.111111 -0.287520 -1.217118 8 1 0 -0.660163 0.235063 -2.119945 9 1 0 -0.650551 -1.318388 -1.232755 10 6 0 -1.021586 1.844700 0.000000 11 1 0 -0.658180 2.350727 0.894885 12 1 0 -0.658180 2.350727 -0.894885 13 1 0 -2.111106 1.825926 0.000000 14 6 0 1.006693 0.457602 0.000000 15 1 0 1.326744 1.008596 0.888728 16 1 0 1.326744 1.008596 -0.888728 17 6 0 1.581172 -0.884501 0.000000 18 7 0 2.015983 -1.959509 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4764408 1.7564201 1.7397126 Standard basis: 6-31G(d,p) (6D, 7F) There are 99 symmetry adapted basis functions of A' symmetry. There are 61 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 160 basis functions, 273 primitive gaussians, 160 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 315.9040571639 Hartrees. NAtoms= 18 NActive= 18 NUniq= 12 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 160 RedAO= T NBF= 99 61 NBsUse= 160 1.00D-06 NBFU= 99 61 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (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'. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=85542167. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -306.393761966 A.U. after 13 cycles Convg = 0.5409D-08 -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 -14.51513 -10.47138 -10.42988 -10.42457 Alpha occ. eigenvalues -- -10.42456 -10.40305 -1.21469 -1.07873 -0.97240 Alpha occ. eigenvalues -- -0.94003 -0.93738 -0.83535 -0.74403 -0.72367 Alpha occ. eigenvalues -- -0.71782 -0.66916 -0.65220 -0.61722 -0.60855 Alpha occ. eigenvalues -- -0.60041 -0.59332 -0.59177 -0.59113 -0.52552 Alpha occ. eigenvalues -- -0.50890 -0.50045 Alpha virt. eigenvalues -- -0.18179 -0.14117 -0.12380 -0.08301 -0.07811 Alpha virt. eigenvalues -- -0.07114 -0.06115 -0.04148 -0.03697 -0.03558 Alpha virt. eigenvalues -- -0.02095 -0.02031 -0.01662 0.00400 0.01308 Alpha virt. eigenvalues -- 0.02383 0.03357 0.03896 0.17182 0.27895 Alpha virt. eigenvalues -- 0.27953 0.28845 0.29391 0.34992 0.36061 Alpha virt. eigenvalues -- 0.39358 0.41886 0.44265 0.47142 0.49055 Alpha virt. eigenvalues -- 0.52003 0.52638 0.54748 0.57869 0.58814 Alpha virt. eigenvalues -- 0.60943 0.61924 0.63642 0.64204 0.66901 Alpha virt. eigenvalues -- 0.68199 0.68242 0.69542 0.71481 0.72651 Alpha virt. eigenvalues -- 0.73286 0.74510 0.77623 0.77819 0.80144 Alpha virt. eigenvalues -- 0.81858 0.82392 0.99773 1.02751 1.09801 Alpha virt. eigenvalues -- 1.24645 1.25297 1.26087 1.26314 1.29059 Alpha virt. eigenvalues -- 1.30667 1.34492 1.37104 1.45172 1.52353 Alpha virt. eigenvalues -- 1.55042 1.60007 1.60933 1.61376 1.63354 Alpha virt. eigenvalues -- 1.65758 1.66695 1.68696 1.68947 1.76403 Alpha virt. eigenvalues -- 1.77184 1.81552 1.82008 1.82652 1.83829 Alpha virt. eigenvalues -- 1.86019 1.86813 1.89076 1.89094 1.90511 Alpha virt. eigenvalues -- 1.90891 1.92042 1.94658 1.97163 2.07532 Alpha virt. eigenvalues -- 2.10270 2.11247 2.16828 2.20412 2.21343 Alpha virt. eigenvalues -- 2.31453 2.38767 2.40792 2.43277 2.43655 Alpha virt. eigenvalues -- 2.45535 2.46558 2.47903 2.49428 2.53353 Alpha virt. eigenvalues -- 2.61618 2.65555 2.67045 2.67447 2.71134 Alpha virt. eigenvalues -- 2.71248 2.73178 2.76836 2.80020 2.94404 Alpha virt. eigenvalues -- 2.99811 3.03126 3.03348 3.15004 3.19420 Alpha virt. eigenvalues -- 3.20221 3.21975 3.22339 3.23271 3.29893 Alpha virt. eigenvalues -- 3.31102 3.90480 3.97319 4.09733 4.30691 Alpha virt. eigenvalues -- 4.32283 4.33550 4.54450 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.853304 0.229802 -0.029747 -0.028134 -0.027970 0.229802 2 C 0.229802 4.953199 0.388593 0.389946 0.387891 -0.044233 3 H -0.029747 0.388593 0.497729 -0.022770 -0.021636 0.003662 4 H -0.028134 0.389946 -0.022770 0.490783 -0.020542 -0.003273 5 H -0.027970 0.387891 -0.021636 -0.020542 0.469183 -0.002689 6 C 0.229802 -0.044233 0.003662 -0.003273 -0.002689 4.953199 7 H -0.028134 -0.003273 0.000030 0.003260 -0.000363 0.389946 8 H -0.029747 0.003662 -0.000188 0.000030 0.000030 0.388593 9 H -0.027970 -0.002689 0.000030 -0.000363 0.002670 0.387891 10 C 0.234953 -0.043509 -0.002721 -0.002948 0.003514 -0.043509 11 H -0.028715 -0.002925 0.003100 -0.000405 0.000025 0.003736 12 H -0.028715 0.003736 0.000010 0.000033 -0.000173 -0.002925 13 H -0.028062 -0.003019 -0.000378 0.002973 -0.000007 -0.003019 14 C 0.221228 -0.042336 -0.001301 0.003876 -0.006116 -0.042336 15 H -0.031030 -0.002926 0.003123 -0.000046 -0.000255 0.003580 16 H -0.031030 0.003580 0.000016 -0.000144 0.000102 -0.002926 17 C -0.037560 -0.005714 -0.001210 0.000177 0.009659 -0.005714 18 N -0.001096 -0.001578 -0.000020 0.000025 0.002219 -0.001578 7 8 9 10 11 12 1 N -0.028134 -0.029747 -0.027970 0.234953 -0.028715 -0.028715 2 C -0.003273 0.003662 -0.002689 -0.043509 -0.002925 0.003736 3 H 0.000030 -0.000188 0.000030 -0.002721 0.003100 0.000010 4 H 0.003260 0.000030 -0.000363 -0.002948 -0.000405 0.000033 5 H -0.000363 0.000030 0.002670 0.003514 0.000025 -0.000173 6 C 0.389946 0.388593 0.387891 -0.043509 0.003736 -0.002925 7 H 0.490783 -0.022770 -0.020542 -0.002948 0.000033 -0.000405 8 H -0.022770 0.497729 -0.021636 -0.002721 0.000010 0.003100 9 H -0.020542 -0.021636 0.469183 0.003514 -0.000173 0.000025 10 C -0.002948 -0.002721 0.003514 4.926318 0.389355 0.389355 11 H 0.000033 0.000010 -0.000173 0.389355 0.495930 -0.023112 12 H -0.000405 0.003100 0.000025 0.389355 -0.023112 0.495930 13 H 0.002973 -0.000378 -0.000007 0.391933 -0.022236 -0.022236 14 C 0.003876 -0.001301 -0.006116 -0.045884 -0.003094 -0.003094 15 H -0.000144 0.000016 0.000102 -0.002248 0.003454 -0.000471 16 H -0.000046 0.003123 -0.000255 -0.002248 -0.000471 0.003454 17 C 0.000177 -0.001210 0.009659 0.004185 0.000126 0.000126 18 N 0.000025 -0.000020 0.002219 -0.000043 0.000001 0.000001 13 14 15 16 17 18 1 N -0.028062 0.221228 -0.031030 -0.031030 -0.037560 -0.001096 2 C -0.003019 -0.042336 -0.002926 0.003580 -0.005714 -0.001578 3 H -0.000378 -0.001301 0.003123 0.000016 -0.001210 -0.000020 4 H 0.002973 0.003876 -0.000046 -0.000144 0.000177 0.000025 5 H -0.000007 -0.006116 -0.000255 0.000102 0.009659 0.002219 6 C -0.003019 -0.042336 0.003580 -0.002926 -0.005714 -0.001578 7 H 0.002973 0.003876 -0.000144 -0.000046 0.000177 0.000025 8 H -0.000378 -0.001301 0.000016 0.003123 -0.001210 -0.000020 9 H -0.000007 -0.006116 0.000102 -0.000255 0.009659 0.002219 10 C 0.391933 -0.045884 -0.002248 -0.002248 0.004185 -0.000043 11 H -0.022236 -0.003094 0.003454 -0.000471 0.000126 0.000001 12 H -0.022236 -0.003094 -0.000471 0.003454 0.000126 0.000001 13 H 0.488306 0.003617 -0.000018 -0.000018 -0.000216 0.000000 14 C 0.003617 5.056427 0.386251 0.386251 0.258803 -0.080176 15 H -0.000018 0.386251 0.471680 -0.020939 -0.029259 -0.000375 16 H -0.000018 0.386251 -0.020939 0.471680 -0.029259 -0.000375 17 C -0.000216 0.258803 -0.029259 -0.029259 4.680684 0.792425 18 N 0.000000 -0.080176 -0.000375 -0.000375 0.792425 6.682797 Mulliken atomic charges: 1 1 N -0.411178 2 C -0.208207 3 H 0.183679 4 H 0.187525 5 H 0.204460 6 C -0.208207 7 H 0.187525 8 H 0.183679 9 H 0.204460 10 C -0.194346 11 H 0.185361 12 H 0.185361 13 H 0.189790 14 C -0.088576 15 H 0.219504 16 H 0.219504 17 C 0.354121 18 N -0.394453 Sum of Mulliken atomic charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.411178 2 C 0.367457 6 C 0.367457 10 C 0.366165 14 C 0.350432 17 C 0.354121 18 N -0.394453 Sum of Mulliken charges with hydrogens summed into heavy atoms = 1.00000 Electronic spatial extent (au): = 802.2068 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.6597 Y= 4.4543 Z= 0.0000 Tot= 5.7649 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.0223 YY= -38.5503 ZZ= -34.6163 XY= 3.8642 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.3740 YY= -2.1540 ZZ= 1.7799 XY= 3.8642 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -19.8664 YYY= 24.6281 ZZZ= 0.0000 XYY= -15.9706 XXY= 14.3859 XXZ= 0.0000 XZZ= -5.0180 YZZ= 2.9704 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -430.0405 YYYY= -380.1473 ZZZZ= -178.0786 XXXY= 120.5763 XXXZ= 0.0000 YYYX= 119.2991 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -152.1978 XXZZ= -101.4351 YYZZ= -89.2420 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 38.9238 N-N= 3.159040571639D+02 E-N=-1.330067141505D+03 KE= 3.033941400670D+02 Symmetry A' KE= 2.542687523138D+02 Symmetry A" KE= 4.912538775323D+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 7 0.000112723 -0.000024451 0.000000000 2 6 -0.000008994 0.000005113 -0.000013687 3 1 0.000010959 -0.000000661 0.000005909 4 1 -0.000000555 -0.000014391 -0.000014074 5 1 -0.000032356 -0.000012620 -0.000001686 6 6 -0.000008994 0.000005113 0.000013687 7 1 -0.000000555 -0.000014391 0.000014074 8 1 0.000010959 -0.000000661 -0.000005909 9 1 -0.000032356 -0.000012620 0.000001686 10 6 -0.000004388 0.000030129 0.000000000 11 1 0.000004211 0.000030848 0.000010557 12 1 0.000004211 0.000030848 -0.000010557 13 1 0.000011654 -0.000047377 0.000000000 14 6 -0.000063479 -0.000014741 0.000000000 15 1 0.000002731 0.000014993 -0.000002830 16 1 0.000002731 0.000014993 0.000002830 17 6 -0.000014929 0.000021300 0.000000000 18 7 0.000006423 -0.000011424 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000112723 RMS 0.000022964 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000082880 RMS 0.000018620 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 0.04556 Eigenvalues --- 0.04746 0.04872 0.04872 0.04903 0.05520 Eigenvalues --- 0.05784 0.05813 0.05813 0.05871 0.05893 Eigenvalues --- 0.05893 0.06261 0.14256 0.14508 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 0.29780 0.30954 0.30954 0.31180 Eigenvalues --- 0.34405 0.34405 0.34760 0.34760 0.34768 Eigenvalues --- 0.34768 0.34843 0.34843 0.34849 0.34850 Eigenvalues --- 0.34850 0.36979 1.28047 RFO step: Lambda=-5.58428996D-07 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00157093 RMS(Int)= 0.00000211 Iteration 2 RMS(Cart)= 0.00000217 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 3.75D-05 for atom 18. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86100 -0.00004 0.00000 -0.00013 -0.00013 2.86087 R2 2.86100 -0.00004 0.00000 -0.00013 -0.00013 2.86087 R3 2.85670 -0.00004 0.00000 -0.00012 -0.00012 2.85659 R4 2.88403 0.00007 0.00000 0.00022 0.00022 2.88425 R5 2.06066 0.00000 0.00000 0.00000 0.00000 2.06067 R6 2.05930 0.00000 0.00000 0.00000 0.00000 2.05930 R7 2.05918 0.00000 0.00000 0.00000 0.00000 2.05918 R8 2.05930 0.00000 0.00000 0.00000 0.00000 2.05930 R9 2.06066 0.00000 0.00000 0.00000 0.00000 2.06067 R10 2.05918 0.00000 0.00000 0.00000 0.00000 2.05918 R11 2.06054 -0.00001 0.00000 -0.00002 -0.00002 2.06052 R12 2.06054 -0.00001 0.00000 -0.00002 -0.00002 2.06052 R13 2.05920 0.00001 0.00000 0.00003 0.00003 2.05923 R14 2.06652 -0.00001 0.00000 -0.00003 -0.00004 2.06649 R15 2.06652 -0.00001 0.00000 -0.00003 -0.00004 2.06649 R16 2.75878 0.00001 0.00000 0.00003 0.00003 2.75882 R17 2.19135 -0.00001 0.00000 -0.00001 -0.00001 2.19134 A1 1.91369 0.00000 0.00000 0.00002 0.00002 1.91371 A2 1.91100 0.00000 0.00000 0.00011 0.00011 1.91111 A3 1.92174 -0.00001 0.00000 -0.00014 -0.00014 1.92159 A4 1.91100 0.00000 0.00000 0.00011 0.00011 1.91111 A5 1.92174 -0.00001 0.00000 -0.00014 -0.00014 1.92159 A6 1.88442 0.00001 0.00000 0.00006 0.00006 1.88448 A7 1.89976 0.00002 0.00000 0.00009 0.00008 1.89985 A8 1.89009 -0.00003 0.00000 -0.00014 -0.00014 1.88995 A9 1.90298 -0.00002 0.00000 -0.00014 -0.00014 1.90283 A10 1.92164 0.00000 0.00000 -0.00001 -0.00001 1.92164 A11 1.92485 0.00000 0.00000 -0.00003 -0.00003 1.92482 A12 1.92390 0.00003 0.00000 0.00023 0.00023 1.92413 A13 1.89009 -0.00003 0.00000 -0.00014 -0.00014 1.88995 A14 1.89976 0.00002 0.00000 0.00009 0.00008 1.89985 A15 1.90298 -0.00002 0.00000 -0.00014 -0.00014 1.90283 A16 1.92164 0.00000 0.00000 -0.00001 -0.00001 1.92164 A17 1.92390 0.00003 0.00000 0.00023 0.00023 1.92413 A18 1.92485 0.00000 0.00000 -0.00003 -0.00003 1.92482 A19 1.90379 -0.00004 0.00000 -0.00029 -0.00029 1.90350 A20 1.90379 -0.00004 0.00000 -0.00029 -0.00029 1.90350 A21 1.89249 0.00008 0.00000 0.00054 0.00054 1.89304 A22 1.92528 0.00004 0.00000 0.00019 0.00019 1.92547 A23 1.91902 -0.00002 0.00000 -0.00007 -0.00007 1.91895 A24 1.91902 -0.00002 0.00000 -0.00007 -0.00007 1.91895 A25 1.88107 0.00000 0.00000 0.00002 0.00002 1.88110 A26 1.88107 0.00000 0.00000 0.00002 0.00002 1.88110 A27 1.94994 0.00000 0.00000 -0.00002 -0.00002 1.94992 A28 1.89753 0.00001 0.00000 0.00011 0.00010 1.89763 A29 1.92627 0.00000 0.00000 -0.00006 -0.00006 1.92621 A30 1.92627 0.00000 0.00000 -0.00006 -0.00006 1.92621 A31 3.12402 0.00000 0.00000 -0.00008 -0.00007 3.12394 A32 3.13171 0.00000 0.00000 -0.00005 -0.00007 3.13164 D1 -3.13249 0.00000 0.00000 0.00291 0.00291 -3.12958 D2 -1.04344 0.00000 0.00000 0.00287 0.00286 -1.04058 D3 1.05018 0.00000 0.00000 0.00298 0.00298 1.05316 D4 -1.03554 0.00001 0.00000 0.00312 0.00312 -1.03243 D5 1.05351 0.00001 0.00000 0.00308 0.00307 1.05658 D6 -3.13606 0.00001 0.00000 0.00319 0.00319 -3.13287 D7 1.03373 0.00001 0.00000 0.00317 0.00317 1.03690 D8 3.12278 0.00001 0.00000 0.00312 0.00312 3.12590 D9 -1.06678 0.00002 0.00000 0.00324 0.00324 -1.06355 D10 1.04344 0.00000 0.00000 -0.00287 -0.00286 1.04058 D11 3.13249 0.00000 0.00000 -0.00291 -0.00291 3.12958 D12 -1.05018 0.00000 0.00000 -0.00298 -0.00298 -1.05316 D13 -1.05351 -0.00001 0.00000 -0.00308 -0.00307 -1.05658 D14 1.03554 -0.00001 0.00000 -0.00312 -0.00312 1.03243 D15 3.13606 -0.00001 0.00000 -0.00319 -0.00319 3.13287 D16 -3.12278 -0.00001 0.00000 -0.00312 -0.00312 -3.12590 D17 -1.03373 -0.00001 0.00000 -0.00317 -0.00317 -1.03690 D18 1.06678 -0.00002 0.00000 -0.00324 -0.00324 1.06355 D19 1.04032 0.00000 0.00000 -0.00002 -0.00002 1.04030 D20 -3.13891 -0.00001 0.00000 -0.00014 -0.00014 -3.13905 D21 -1.04929 0.00000 0.00000 -0.00008 -0.00008 -1.04937 D22 3.13891 0.00001 0.00000 0.00014 0.00014 3.13905 D23 -1.04032 0.00000 0.00000 0.00002 0.00002 -1.04030 D24 1.04929 0.00000 0.00000 0.00008 0.00008 1.04937 D25 -1.05198 0.00000 0.00000 0.00006 0.00006 -1.05192 D26 1.05198 0.00000 0.00000 -0.00006 -0.00006 1.05192 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 -1.06295 0.00000 0.00000 -0.00001 -0.00001 -1.06296 D29 -3.10808 -0.00001 0.00000 -0.00015 -0.00015 -3.10824 D30 1.05608 0.00000 0.00000 -0.00008 -0.00008 1.05599 D31 3.10808 0.00001 0.00000 0.00015 0.00015 3.10824 D32 1.06295 0.00000 0.00000 0.00001 0.00001 1.06296 D33 -1.05608 0.00000 0.00000 0.00008 0.00008 -1.05599 D34 1.02257 0.00000 0.00000 0.00007 0.00007 1.02264 D35 -1.02257 0.00000 0.00000 -0.00007 -0.00007 -1.02264 D36 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000083 0.000015 NO RMS Force 0.000019 0.000010 NO Maximum Displacement 0.004898 0.000060 NO RMS Displacement 0.001570 0.000040 NO Predicted change in Energy=-2.791890D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.519097 -0.419116 0.000000 2 6 0 1.021693 0.293658 1.237442 3 1 0 0.662755 -0.236886 2.119928 4 1 0 2.111198 0.289794 1.215469 5 1 0 0.648122 1.317288 1.234112 6 6 0 1.021693 0.293658 -1.237442 7 1 0 2.111198 0.289794 -1.215469 8 1 0 0.662755 -0.236886 -2.119928 9 1 0 0.648122 1.317288 -1.234112 10 6 0 1.021307 -1.844894 0.000000 11 1 0 0.657571 -2.350574 0.894935 12 1 0 0.657571 -2.350574 -0.894935 13 1 0 2.110858 -1.826997 0.000000 14 6 0 -1.006708 -0.457243 0.000000 15 1 0 -1.326953 -1.008058 0.888746 16 1 0 -1.326953 -1.008058 -0.888746 17 6 0 -1.580740 0.885071 0.000000 18 7 0 -2.015082 1.960263 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.513906 0.000000 3 H 2.132590 1.090457 0.000000 4 H 2.124783 1.089734 1.787016 0.000000 5 H 2.134193 1.089672 1.788950 1.787927 0.000000 6 C 1.513906 2.474883 3.417930 2.683991 2.701102 7 H 2.124783 2.683991 3.674269 2.430938 3.032620 8 H 2.132590 3.417930 4.239857 3.674269 3.696655 9 H 2.134193 2.701102 3.696655 3.032620 2.468224 10 C 1.511641 2.470763 2.684836 2.687401 3.414923 11 H 2.133217 2.691070 2.443012 3.031059 3.683523 12 H 2.133217 3.416369 3.681997 3.679454 4.241007 13 H 2.125048 2.686023 3.019859 2.440936 3.680918 14 C 1.526282 2.491892 2.707353 3.428815 2.722216 15 H 2.131812 2.707802 2.463626 3.689452 3.070413 16 H 2.131812 3.425095 3.688599 4.234740 3.716811 17 C 2.471886 2.941716 3.284228 3.932192 2.584119 18 N 3.476134 3.678429 4.061080 4.614545 3.004847 6 7 8 9 10 6 C 0.000000 7 H 1.089734 0.000000 8 H 1.090457 1.787016 0.000000 9 H 1.089672 1.787927 1.788950 0.000000 10 C 2.470763 2.687401 2.684836 3.414923 0.000000 11 H 3.416369 3.679454 3.681997 4.241007 1.090378 12 H 2.691070 3.031059 2.443012 3.683523 1.090378 13 H 2.686023 2.440936 3.019859 3.680918 1.089698 14 C 2.491892 3.428815 2.707353 2.722216 2.457320 15 H 3.425095 4.234740 3.688599 3.716811 2.646599 16 H 2.707802 3.689452 2.463626 3.070413 2.646599 17 C 2.941716 3.932192 3.284228 2.584119 3.771387 18 N 3.678429 4.614545 4.061080 3.004847 4.868150 11 12 13 14 15 11 H 0.000000 12 H 1.789871 0.000000 13 H 1.785241 1.785241 0.000000 14 C 2.674965 2.674965 3.405208 0.000000 15 H 2.395980 2.987005 3.644046 1.093537 0.000000 16 H 2.987005 2.395980 3.644046 1.093537 1.777492 17 C 4.034891 4.034891 4.580743 1.459904 2.106708 18 N 5.150466 5.150466 5.600600 2.619380 3.174008 16 17 18 16 H 0.000000 17 C 2.106708 0.000000 18 N 3.174008 1.159608 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 7 0 -0.519031 0.419125 0.000000 2 6 0 -1.021498 -0.293740 1.237442 3 1 0 -0.662656 0.236870 2.119928 4 1 0 -2.111004 -0.290073 1.215469 5 1 0 -0.647742 -1.317302 1.234112 6 6 0 -1.021498 -0.293740 -1.237442 7 1 0 -2.111004 -0.290073 -1.215469 8 1 0 -0.662656 0.236870 -2.119928 9 1 0 -0.647742 -1.317302 -1.234112 10 6 0 -1.021498 1.844813 0.000000 11 1 0 -0.657853 2.350558 0.894935 12 1 0 -0.657853 2.350558 -0.894935 13 1 0 -2.111046 1.826718 0.000000 14 6 0 1.006768 0.457528 0.000000 15 1 0 1.326913 1.008401 0.888746 16 1 0 1.326913 1.008401 -0.888746 17 6 0 1.581042 -0.884683 0.000000 18 7 0 2.015578 -1.959796 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4768157 1.7564737 1.7397726 Standard basis: 6-31G(d,p) (6D, 7F) There are 99 symmetry adapted basis functions of A' symmetry. There are 61 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 160 basis functions, 273 primitive gaussians, 160 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 315.9100787837 Hartrees. NAtoms= 18 NActive= 18 NUniq= 12 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 160 RedAO= T NBF= 99 61 NBsUse= 160 1.00D-06 NBFU= 99 61 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (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') Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=85542167. SCF Done: E(RB3LYP) = -306.393762099 A.U. after 7 cycles Convg = 0.3772D-08 -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 7 0.000050866 -0.000009469 0.000000000 2 6 0.000002187 0.000008076 -0.000006245 3 1 -0.000004815 0.000001890 0.000000275 4 1 -0.000002920 -0.000005177 0.000009243 5 1 0.000009087 0.000004802 0.000000271 6 6 0.000002187 0.000008076 0.000006245 7 1 -0.000002920 -0.000005177 -0.000009243 8 1 -0.000004815 0.000001890 -0.000000275 9 1 0.000009087 0.000004802 -0.000000271 10 6 -0.000039936 0.000009169 0.000000000 11 1 0.000008508 -0.000002399 0.000000093 12 1 0.000008508 -0.000002399 -0.000000093 13 1 0.000004316 0.000006784 0.000000000 14 6 -0.000039509 -0.000017956 0.000000000 15 1 0.000002912 0.000000560 0.000002736 16 1 0.000002912 0.000000560 -0.000002736 17 6 -0.000000496 -0.000008153 0.000000000 18 7 -0.000005157 0.000004118 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000050866 RMS 0.000011649 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000039549 RMS 0.000007382 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 Swaping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -1.33D-07 DEPred=-2.79D-07 R= 4.76D-01 Trust test= 4.76D-01 RLast= 1.31D-02 DXMaxT set to 3.00D-01 ITU= 0 0 Eigenvalues --- 0.00230 0.00230 0.00230 0.00365 0.04580 Eigenvalues --- 0.04730 0.04871 0.04882 0.04903 0.05520 Eigenvalues --- 0.05801 0.05814 0.05834 0.05869 0.05878 Eigenvalues --- 0.05894 0.06254 0.14257 0.14520 0.15643 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16103 Eigenvalues --- 0.22591 0.28992 0.30926 0.30954 0.31180 Eigenvalues --- 0.34389 0.34405 0.34758 0.34760 0.34763 Eigenvalues --- 0.34768 0.34839 0.34843 0.34846 0.34850 Eigenvalues --- 0.34852 0.36974 1.28059 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-1.58214863D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.65151 0.34849 Iteration 1 RMS(Cart)= 0.00065522 RMS(Int)= 0.00000037 Iteration 2 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 5.69D-06 for atom 18. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.86087 0.00001 0.00005 -0.00003 0.00001 2.86088 R2 2.86087 0.00001 0.00005 -0.00003 0.00001 2.86088 R3 2.85659 -0.00002 0.00004 -0.00008 -0.00004 2.85655 R4 2.88425 0.00004 -0.00008 0.00017 0.00010 2.88435 R5 2.06067 0.00000 0.00000 0.00000 0.00000 2.06067 R6 2.05930 0.00000 0.00000 -0.00001 -0.00001 2.05929 R7 2.05918 0.00000 0.00000 0.00000 0.00000 2.05918 R8 2.05930 0.00000 0.00000 -0.00001 -0.00001 2.05929 R9 2.06067 0.00000 0.00000 0.00000 0.00000 2.06067 R10 2.05918 0.00000 0.00000 0.00000 0.00000 2.05918 R11 2.06052 0.00000 0.00001 -0.00001 0.00000 2.06051 R12 2.06052 0.00000 0.00001 -0.00001 0.00000 2.06051 R13 2.05923 0.00000 -0.00001 0.00002 0.00001 2.05924 R14 2.06649 0.00000 0.00001 -0.00001 0.00000 2.06649 R15 2.06649 0.00000 0.00001 -0.00001 0.00000 2.06649 R16 2.75882 0.00000 -0.00001 0.00001 0.00000 2.75882 R17 2.19134 0.00001 0.00000 0.00000 0.00000 2.19134 A1 1.91371 -0.00001 -0.00001 0.00002 0.00001 1.91372 A2 1.91111 0.00000 -0.00004 0.00004 0.00001 1.91111 A3 1.92159 0.00001 0.00005 -0.00002 0.00003 1.92162 A4 1.91111 0.00000 -0.00004 0.00004 0.00001 1.91111 A5 1.92159 0.00001 0.00005 -0.00002 0.00003 1.92162 A6 1.88448 -0.00001 -0.00002 -0.00007 -0.00009 1.88439 A7 1.89985 0.00000 -0.00003 0.00001 -0.00002 1.89983 A8 1.88995 0.00001 0.00005 -0.00003 0.00002 1.88997 A9 1.90283 0.00001 0.00005 -0.00002 0.00003 1.90287 A10 1.92164 0.00000 0.00000 -0.00003 -0.00003 1.92161 A11 1.92482 0.00000 0.00001 -0.00001 0.00000 1.92482 A12 1.92413 -0.00001 -0.00008 0.00008 0.00000 1.92413 A13 1.88995 0.00001 0.00005 -0.00003 0.00002 1.88997 A14 1.89985 0.00000 -0.00003 0.00001 -0.00002 1.89983 A15 1.90283 0.00001 0.00005 -0.00002 0.00003 1.90287 A16 1.92164 0.00000 0.00000 -0.00003 -0.00003 1.92161 A17 1.92413 -0.00001 -0.00008 0.00008 0.00000 1.92413 A18 1.92482 0.00000 0.00001 -0.00001 0.00000 1.92482 A19 1.90350 0.00001 0.00010 -0.00006 0.00004 1.90353 A20 1.90350 0.00001 0.00010 -0.00006 0.00004 1.90353 A21 1.89304 -0.00001 -0.00019 0.00014 -0.00005 1.89298 A22 1.92547 0.00000 -0.00007 0.00010 0.00004 1.92551 A23 1.91895 0.00000 0.00003 -0.00006 -0.00003 1.91892 A24 1.91895 0.00000 0.00003 -0.00006 -0.00003 1.91892 A25 1.88110 -0.00001 -0.00001 -0.00002 -0.00003 1.88107 A26 1.88110 -0.00001 -0.00001 -0.00002 -0.00003 1.88107 A27 1.94992 0.00002 0.00001 0.00005 0.00005 1.94997 A28 1.89763 0.00000 -0.00004 0.00005 0.00002 1.89765 A29 1.92621 0.00000 0.00002 -0.00003 -0.00001 1.92620 A30 1.92621 0.00000 0.00002 -0.00003 -0.00001 1.92620 A31 3.12394 0.00001 0.00003 0.00004 0.00006 3.12400 A32 3.13164 0.00000 0.00002 0.00002 0.00005 3.13169 D1 -3.12958 0.00000 -0.00101 -0.00023 -0.00124 -3.13083 D2 -1.04058 0.00000 -0.00100 -0.00028 -0.00128 -1.04185 D3 1.05316 0.00000 -0.00104 -0.00021 -0.00125 1.05191 D4 -1.03243 0.00000 -0.00109 -0.00014 -0.00123 -1.03365 D5 1.05658 0.00000 -0.00107 -0.00019 -0.00126 1.05532 D6 -3.13287 0.00000 -0.00111 -0.00012 -0.00123 -3.13410 D7 1.03690 -0.00001 -0.00110 -0.00021 -0.00132 1.03558 D8 3.12590 -0.00001 -0.00109 -0.00026 -0.00135 3.12456 D9 -1.06355 -0.00001 -0.00113 -0.00019 -0.00132 -1.06487 D10 1.04058 0.00000 0.00100 0.00028 0.00128 1.04185 D11 3.12958 0.00000 0.00101 0.00023 0.00124 3.13083 D12 -1.05316 0.00000 0.00104 0.00021 0.00125 -1.05191 D13 -1.05658 0.00000 0.00107 0.00019 0.00126 -1.05532 D14 1.03243 0.00000 0.00109 0.00014 0.00123 1.03365 D15 3.13287 0.00000 0.00111 0.00012 0.00123 3.13410 D16 -3.12590 0.00001 0.00109 0.00026 0.00135 -3.12456 D17 -1.03690 0.00001 0.00110 0.00021 0.00132 -1.03558 D18 1.06355 0.00001 0.00113 0.00019 0.00132 1.06487 D19 1.04030 0.00000 0.00001 -0.00006 -0.00006 1.04025 D20 -3.13905 0.00001 0.00005 -0.00001 0.00004 -3.13902 D21 -1.04937 0.00000 0.00003 -0.00004 -0.00001 -1.04938 D22 3.13905 -0.00001 -0.00005 0.00001 -0.00004 3.13902 D23 -1.04030 0.00000 -0.00001 0.00006 0.00006 -1.04025 D24 1.04937 0.00000 -0.00003 0.00004 0.00001 1.04938 D25 -1.05192 0.00000 -0.00002 -0.00002 -0.00005 -1.05196 D26 1.05192 0.00000 0.00002 0.00002 0.00005 1.05196 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 -1.06296 0.00000 0.00000 0.00002 0.00003 -1.06293 D29 -3.10824 0.00000 0.00005 -0.00002 0.00003 -3.10821 D30 1.05599 0.00000 0.00003 0.00000 0.00003 1.05602 D31 3.10824 0.00000 -0.00005 0.00002 -0.00003 3.10821 D32 1.06296 0.00000 0.00000 -0.00002 -0.00003 1.06293 D33 -1.05599 0.00000 -0.00003 0.00000 -0.00003 -1.05602 D34 1.02264 0.00000 -0.00003 0.00002 0.00000 1.02264 D35 -1.02264 0.00000 0.00003 -0.00002 0.00000 -1.02264 D36 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000040 0.000015 NO RMS Force 0.000007 0.000010 YES Maximum Displacement 0.001952 0.000060 NO RMS Displacement 0.000655 0.000040 NO Predicted change in Energy=-6.535598D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.519146 -0.419056 0.000000 2 6 0 1.021693 0.293749 1.237452 3 1 0 0.661722 -0.236105 2.119934 4 1 0 2.111205 0.288820 1.216156 5 1 0 0.649119 1.317741 1.233511 6 6 0 1.021693 0.293749 -1.237452 7 1 0 2.111205 0.288820 -1.216156 8 1 0 0.661722 -0.236105 -2.119934 9 1 0 0.649119 1.317741 -1.233511 10 6 0 1.021416 -1.844790 0.000000 11 1 0 0.657762 -2.350507 0.894945 12 1 0 0.657762 -2.350507 -0.894945 13 1 0 2.110970 -1.826783 0.000000 14 6 0 -1.006706 -0.457398 0.000000 15 1 0 -1.326846 -1.008265 0.888753 16 1 0 -1.326846 -1.008265 -0.888753 17 6 0 -1.580997 0.884805 0.000000 18 7 0 -2.015631 1.959881 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.513913 0.000000 3 H 2.132585 1.090458 0.000000 4 H 2.124800 1.089731 1.786997 0.000000 5 H 2.134223 1.089673 1.788950 1.787925 0.000000 6 C 1.513913 2.474904 3.417947 2.684633 2.700561 7 H 2.124800 2.684633 3.675057 2.432313 3.032696 8 H 2.132585 3.417947 4.239867 3.675057 3.695969 9 H 2.134223 2.700561 3.695969 3.032696 2.467022 10 C 1.511620 2.470757 2.685399 2.686814 3.414932 11 H 2.133224 2.691068 2.443626 3.030135 3.683849 12 H 2.133224 3.416380 3.682418 3.679034 4.241043 13 H 2.124994 2.685976 3.020711 2.440249 3.680569 14 C 1.526333 2.491969 2.706795 3.428884 2.722944 15 H 2.131838 2.707853 2.463014 3.689149 3.071417 16 H 2.131838 3.425146 3.688201 4.234769 3.717357 17 C 2.471974 2.941876 3.283344 3.932759 2.585034 18 N 3.476267 3.678671 4.060134 4.615436 3.005791 6 7 8 9 10 6 C 0.000000 7 H 1.089731 0.000000 8 H 1.090458 1.786997 0.000000 9 H 1.089673 1.787925 1.788950 0.000000 10 C 2.470757 2.686814 2.685399 3.414932 0.000000 11 H 3.416380 3.679034 3.682418 4.241043 1.090376 12 H 2.691068 3.030135 2.443626 3.683849 1.090376 13 H 2.685976 2.440249 3.020711 3.680569 1.089703 14 C 2.491969 3.428884 2.706795 2.722944 2.457261 15 H 3.425146 4.234769 3.688201 3.717357 2.646505 16 H 2.707853 3.689149 2.463014 3.071417 2.646505 17 C 2.941876 3.932759 3.283344 2.585034 3.771372 18 N 3.678671 4.615436 4.060134 3.005791 4.868179 11 12 13 14 15 11 H 0.000000 12 H 1.789890 0.000000 13 H 1.785224 1.785224 0.000000 14 C 2.674928 2.674928 3.405160 0.000000 15 H 2.395897 2.986948 3.643958 1.093538 0.000000 16 H 2.986948 2.395897 3.643958 1.093538 1.777506 17 C 4.034875 4.034875 4.580756 1.459904 2.106701 18 N 5.150475 5.150475 5.600683 2.619383 3.173987 16 17 18 16 H 0.000000 17 C 2.106701 0.000000 18 N 3.173987 1.159609 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 7 0 -0.519126 0.419044 0.000000 2 6 0 -1.021581 -0.293826 1.237452 3 1 0 -0.661678 0.236075 2.119934 4 1 0 -2.111093 -0.289039 1.216156 5 1 0 -0.648873 -1.317770 1.233511 6 6 0 -1.021581 -0.293826 -1.237452 7 1 0 -2.111093 -0.289039 -1.216156 8 1 0 -0.661678 0.236075 -2.119934 9 1 0 -0.648873 -1.317770 -1.233511 10 6 0 -1.021581 1.844713 0.000000 11 1 0 -0.657993 2.350477 0.894945 12 1 0 -0.657993 2.350477 -0.894945 13 1 0 -2.111132 1.826564 0.000000 14 6 0 1.006721 0.457584 0.000000 15 1 0 1.326789 1.008493 0.888753 16 1 0 1.326789 1.008493 -0.888753 17 6 0 1.581187 -0.884544 0.000000 18 7 0 2.015960 -1.959563 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4766476 1.7563963 1.7396843 Standard basis: 6-31G(d,p) (6D, 7F) There are 99 symmetry adapted basis functions of A' symmetry. There are 61 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 160 basis functions, 273 primitive gaussians, 160 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 315.9057715846 Hartrees. NAtoms= 18 NActive= 18 NUniq= 12 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 160 RedAO= T NBF= 99 61 NBsUse= 160 1.00D-06 NBFU= 99 61 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (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') Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=85542167. SCF Done: E(RB3LYP) = -306.393762165 A.U. after 6 cycles Convg = 0.6828D-08 -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 7 0.000023587 -0.000004560 0.000000000 2 6 -0.000003469 0.000003798 -0.000006252 3 1 0.000000386 0.000000125 0.000001077 4 1 0.000000344 -0.000000081 0.000001487 5 1 -0.000000140 -0.000000572 0.000001538 6 6 -0.000003469 0.000003798 0.000006252 7 1 0.000000344 -0.000000081 -0.000001487 8 1 0.000000386 0.000000125 -0.000001077 9 1 -0.000000140 -0.000000572 -0.000001538 10 6 -0.000017181 0.000005529 0.000000000 11 1 0.000003787 -0.000002336 0.000000229 12 1 0.000003787 -0.000002336 -0.000000229 13 1 0.000001411 0.000001182 0.000000000 14 6 -0.000023426 -0.000003159 0.000000000 15 1 0.000004030 0.000000776 0.000000713 16 1 0.000004030 0.000000776 -0.000000713 17 6 0.000006808 -0.000003545 0.000000000 18 7 -0.000001074 0.000001133 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023587 RMS 0.000005684 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000009423 RMS 0.000002345 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 Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -6.55D-08 DEPred=-6.54D-08 R= 1.00D+00 Trust test= 1.00D+00 RLast= 5.41D-03 DXMaxT set to 3.00D-01 ITU= 0 0 0 Eigenvalues --- 0.00230 0.00230 0.00230 0.00371 0.04564 Eigenvalues --- 0.04717 0.04871 0.04887 0.04903 0.05520 Eigenvalues --- 0.05702 0.05814 0.05815 0.05868 0.05870 Eigenvalues --- 0.05894 0.06253 0.14256 0.14372 0.15677 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16032 0.16098 Eigenvalues --- 0.23127 0.27856 0.30929 0.30954 0.31120 Eigenvalues --- 0.34390 0.34405 0.34754 0.34760 0.34767 Eigenvalues --- 0.34768 0.34832 0.34843 0.34847 0.34850 Eigenvalues --- 0.34862 0.37006 1.28050 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-1.15756187D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.99681 -0.00444 0.00763 Iteration 1 RMS(Cart)= 0.00002751 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.70D-07 for atom 18. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.86088 0.00000 0.00000 -0.00001 -0.00001 2.86088 R2 2.86088 0.00000 0.00000 -0.00001 -0.00001 2.86088 R3 2.85655 0.00000 0.00000 -0.00002 -0.00002 2.85653 R4 2.88435 0.00001 0.00000 0.00004 0.00004 2.88439 R5 2.06067 0.00000 0.00000 0.00000 0.00000 2.06067 R6 2.05929 0.00000 0.00000 0.00000 0.00000 2.05929 R7 2.05918 0.00000 0.00000 0.00000 0.00000 2.05918 R8 2.05929 0.00000 0.00000 0.00000 0.00000 2.05929 R9 2.06067 0.00000 0.00000 0.00000 0.00000 2.06067 R10 2.05918 0.00000 0.00000 0.00000 0.00000 2.05918 R11 2.06051 0.00000 0.00000 0.00000 0.00000 2.06051 R12 2.06051 0.00000 0.00000 0.00000 0.00000 2.06051 R13 2.05924 0.00000 0.00000 0.00000 0.00000 2.05924 R14 2.06649 0.00000 0.00000 0.00000 0.00000 2.06648 R15 2.06649 0.00000 0.00000 0.00000 0.00000 2.06648 R16 2.75882 0.00000 0.00000 -0.00001 -0.00001 2.75881 R17 2.19134 0.00000 0.00000 0.00000 0.00000 2.19135 A1 1.91372 0.00000 0.00000 -0.00001 -0.00001 1.91371 A2 1.91111 0.00000 0.00000 0.00003 0.00003 1.91114 A3 1.92162 0.00000 0.00000 -0.00002 -0.00002 1.92161 A4 1.91111 0.00000 0.00000 0.00003 0.00003 1.91114 A5 1.92162 0.00000 0.00000 -0.00002 -0.00002 1.92161 A6 1.88439 0.00000 0.00000 -0.00002 -0.00002 1.88436 A7 1.89983 0.00000 0.00000 0.00000 0.00000 1.89983 A8 1.88997 0.00000 0.00000 0.00001 0.00001 1.88998 A9 1.90287 0.00000 0.00000 0.00001 0.00001 1.90288 A10 1.92161 0.00000 0.00000 -0.00001 -0.00001 1.92159 A11 1.92482 0.00000 0.00000 -0.00001 -0.00001 1.92480 A12 1.92413 0.00000 0.00000 0.00001 0.00000 1.92413 A13 1.88997 0.00000 0.00000 0.00001 0.00001 1.88998 A14 1.89983 0.00000 0.00000 0.00000 0.00000 1.89983 A15 1.90287 0.00000 0.00000 0.00001 0.00001 1.90288 A16 1.92161 0.00000 0.00000 -0.00001 -0.00001 1.92159 A17 1.92413 0.00000 0.00000 0.00001 0.00000 1.92413 A18 1.92482 0.00000 0.00000 -0.00001 -0.00001 1.92480 A19 1.90353 0.00001 0.00000 0.00003 0.00004 1.90357 A20 1.90353 0.00001 0.00000 0.00003 0.00004 1.90357 A21 1.89298 0.00000 0.00000 -0.00003 -0.00003 1.89295 A22 1.92551 0.00000 0.00000 0.00001 0.00001 1.92552 A23 1.91892 0.00000 0.00000 -0.00003 -0.00003 1.91889 A24 1.91892 0.00000 0.00000 -0.00003 -0.00003 1.91889 A25 1.88107 0.00000 0.00000 -0.00002 -0.00002 1.88105 A26 1.88107 0.00000 0.00000 -0.00002 -0.00002 1.88105 A27 1.94997 -0.00001 0.00000 -0.00004 -0.00004 1.94994 A28 1.89765 0.00000 0.00000 0.00004 0.00004 1.89769 A29 1.92620 0.00001 0.00000 0.00002 0.00002 1.92622 A30 1.92620 0.00001 0.00000 0.00002 0.00002 1.92622 A31 3.12400 0.00000 0.00000 0.00001 0.00001 3.12401 A32 3.13169 0.00000 0.00000 0.00000 0.00000 3.13169 D1 -3.13083 0.00000 -0.00002 -0.00002 -0.00004 -3.13087 D2 -1.04185 0.00000 -0.00002 -0.00003 -0.00005 -1.04190 D3 1.05191 0.00000 -0.00002 -0.00001 -0.00003 1.05187 D4 -1.03365 0.00000 -0.00002 0.00003 0.00001 -1.03364 D5 1.05532 0.00000 -0.00002 0.00002 0.00000 1.05532 D6 -3.13410 0.00000 -0.00002 0.00004 0.00002 -3.13408 D7 1.03558 0.00000 -0.00002 0.00002 0.00000 1.03558 D8 3.12456 0.00000 -0.00002 0.00001 -0.00001 3.12454 D9 -1.06487 0.00000 -0.00002 0.00002 0.00000 -1.06486 D10 1.04185 0.00000 0.00002 0.00003 0.00005 1.04190 D11 3.13083 0.00000 0.00002 0.00002 0.00004 3.13087 D12 -1.05191 0.00000 0.00002 0.00001 0.00003 -1.05187 D13 -1.05532 0.00000 0.00002 -0.00002 0.00000 -1.05532 D14 1.03365 0.00000 0.00002 -0.00003 -0.00001 1.03364 D15 3.13410 0.00000 0.00002 -0.00004 -0.00002 3.13408 D16 -3.12456 0.00000 0.00002 -0.00001 0.00001 -3.12454 D17 -1.03558 0.00000 0.00002 -0.00002 0.00000 -1.03558 D18 1.06487 0.00000 0.00002 -0.00002 0.00000 1.06486 D19 1.04025 0.00000 0.00000 -0.00004 -0.00004 1.04020 D20 -3.13902 0.00000 0.00000 0.00001 0.00002 -3.13900 D21 -1.04938 0.00000 0.00000 -0.00001 -0.00001 -1.04940 D22 3.13902 0.00000 0.00000 -0.00001 -0.00002 3.13900 D23 -1.04025 0.00000 0.00000 0.00004 0.00004 -1.04020 D24 1.04938 0.00000 0.00000 0.00001 0.00001 1.04940 D25 -1.05196 0.00000 0.00000 -0.00003 -0.00003 -1.05199 D26 1.05196 0.00000 0.00000 0.00003 0.00003 1.05199 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 -1.06293 0.00000 0.00000 0.00000 0.00000 -1.06294 D29 -3.10821 0.00000 0.00000 -0.00003 -0.00003 -3.10823 D30 1.05602 0.00000 0.00000 -0.00002 -0.00002 1.05601 D31 3.10821 0.00000 0.00000 0.00003 0.00003 3.10823 D32 1.06293 0.00000 0.00000 0.00000 0.00000 1.06294 D33 -1.05602 0.00000 0.00000 0.00002 0.00002 -1.05601 D34 1.02264 0.00000 0.00000 0.00001 0.00001 1.02265 D35 -1.02264 0.00000 0.00000 -0.00001 -0.00001 -1.02265 D36 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000009 0.000015 YES RMS Force 0.000002 0.000010 YES Maximum Displacement 0.000139 0.000060 NO RMS Displacement 0.000028 0.000040 YES Predicted change in Energy=-1.608522D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.519157 -0.419068 0.000000 2 6 0 1.021679 0.293760 1.237446 3 1 0 0.661699 -0.236084 2.119932 4 1 0 2.111191 0.288834 1.216181 5 1 0 0.649097 1.317748 1.233498 6 6 0 1.021679 0.293760 -1.237446 7 1 0 2.111191 0.288834 -1.216181 8 1 0 0.661699 -0.236084 -2.119932 9 1 0 0.649097 1.317748 -1.233498 10 6 0 1.021398 -1.844803 0.000000 11 1 0 0.657779 -2.350537 0.894949 12 1 0 0.657779 -2.350537 -0.894949 13 1 0 2.110954 -1.826780 0.000000 14 6 0 -1.006715 -0.457414 0.000000 15 1 0 -1.326831 -1.008274 0.888764 16 1 0 -1.326831 -1.008274 -0.888764 17 6 0 -1.580955 0.884805 0.000000 18 7 0 -2.015557 1.959894 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.513910 0.000000 3 H 2.132583 1.090459 0.000000 4 H 2.124805 1.089731 1.786990 0.000000 5 H 2.134229 1.089672 1.788944 1.787927 0.000000 6 C 1.513910 2.474892 3.417939 2.684651 2.700543 7 H 2.124805 2.684651 3.675081 2.432363 3.032707 8 H 2.132583 3.417939 4.239863 3.675081 3.695950 9 H 2.134229 2.700543 3.695950 3.032707 2.466995 10 C 1.511610 2.470773 2.685418 2.686847 3.414946 11 H 2.133243 2.691103 2.443667 3.030161 3.683885 12 H 2.133243 3.416407 3.682449 3.679070 4.241071 13 H 2.124964 2.685979 3.020723 2.440270 3.680571 14 C 1.526354 2.491970 2.706788 3.428895 2.722946 15 H 2.131839 2.707835 2.462986 3.689131 3.071403 16 H 2.131839 3.425136 3.688194 4.234770 3.717347 17 C 2.471954 2.941821 3.283291 3.932712 2.584974 18 N 3.476238 3.678597 4.060065 4.615365 3.005703 6 7 8 9 10 6 C 0.000000 7 H 1.089731 0.000000 8 H 1.090459 1.786990 0.000000 9 H 1.089672 1.787927 1.788944 0.000000 10 C 2.470773 2.686847 2.685418 3.414946 0.000000 11 H 3.416407 3.679070 3.682449 4.241071 1.090376 12 H 2.691103 3.030161 2.443667 3.683885 1.090376 13 H 2.685979 2.440270 3.020723 3.680571 1.089705 14 C 2.491970 3.428895 2.706788 2.722946 2.457252 15 H 3.425136 4.234770 3.688194 3.717347 2.646481 16 H 2.707835 3.689131 2.462986 3.071403 2.646481 17 C 2.941821 3.932712 3.283291 2.584974 3.771339 18 N 3.678597 4.615365 4.060065 3.005703 4.868142 11 12 13 14 15 11 H 0.000000 12 H 1.789898 0.000000 13 H 1.785209 1.785209 0.000000 14 C 2.674956 2.674956 3.405146 0.000000 15 H 2.395910 2.986968 3.643929 1.093536 0.000000 16 H 2.986968 2.395910 3.643929 1.093536 1.777528 17 C 4.034885 4.034885 4.580708 1.459898 2.106710 18 N 5.150483 5.150483 5.600624 2.619378 3.173998 16 17 18 16 H 0.000000 17 C 2.106710 0.000000 18 N 3.173998 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 7 0 -0.519130 0.419055 0.000000 2 6 0 -1.021558 -0.293839 1.237446 3 1 0 -0.661647 0.236052 2.119932 4 1 0 -2.111071 -0.289056 1.216181 5 1 0 -0.648842 -1.317779 1.233498 6 6 0 -1.021558 -0.293839 -1.237446 7 1 0 -2.111071 -0.289056 -1.216181 8 1 0 -0.661647 0.236052 -2.119932 9 1 0 -0.648842 -1.317779 -1.233498 10 6 0 -1.021558 1.844723 0.000000 11 1 0 -0.658005 2.350506 0.894949 12 1 0 -0.658005 2.350506 -0.894949 13 1 0 -2.111111 1.826558 0.000000 14 6 0 1.006737 0.457601 0.000000 15 1 0 1.326781 1.008503 0.888764 16 1 0 1.326781 1.008503 -0.888764 17 6 0 1.581154 -0.884542 0.000000 18 7 0 2.015897 -1.959574 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4766242 1.7564314 1.7397121 Standard basis: 6-31G(d,p) (6D, 7F) There are 99 symmetry adapted basis functions of A' symmetry. There are 61 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 160 basis functions, 273 primitive gaussians, 160 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 315.9065384912 Hartrees. NAtoms= 18 NActive= 18 NUniq= 12 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 160 RedAO= T NBF= 99 61 NBsUse= 160 1.00D-06 NBFU= 99 61 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (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') Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=85542167. SCF Done: E(RB3LYP) = -306.393762166 A.U. after 5 cycles Convg = 0.4700D-08 -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 7 0.000007654 -0.000001513 0.000000000 2 6 -0.000000562 -0.000001050 -0.000001472 3 1 0.000000307 -0.000000066 0.000000579 4 1 0.000000307 0.000000258 0.000000179 5 1 -0.000000142 -0.000000446 -0.000000175 6 6 -0.000000562 -0.000001050 0.000001472 7 1 0.000000307 0.000000258 -0.000000179 8 1 0.000000307 -0.000000066 -0.000000579 9 1 -0.000000142 -0.000000446 0.000000175 10 6 -0.000000832 0.000005091 0.000000000 11 1 0.000000458 0.000000277 0.000000152 12 1 0.000000458 0.000000277 -0.000000152 13 1 0.000001323 -0.000000826 0.000000000 14 6 -0.000009802 0.000000420 0.000000000 15 1 0.000001067 0.000000076 -0.000000230 16 1 0.000001067 0.000000076 0.000000230 17 6 -0.000001209 -0.000000955 0.000000000 18 7 -0.000000004 -0.000000315 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009802 RMS 0.000001927 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000008587 RMS 0.000001155 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 Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.70D-09 DEPred=-1.61D-09 R= 1.06D+00 Trust test= 1.06D+00 RLast= 1.90D-04 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 Eigenvalues --- 0.00230 0.00230 0.00230 0.00376 0.04686 Eigenvalues --- 0.04831 0.04872 0.04903 0.05006 0.05521 Eigenvalues --- 0.05555 0.05814 0.05814 0.05870 0.05879 Eigenvalues --- 0.05894 0.06262 0.13028 0.14256 0.14830 Eigenvalues --- 0.15986 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16029 0.16994 Eigenvalues --- 0.22261 0.28280 0.30916 0.30954 0.31097 Eigenvalues --- 0.34374 0.34405 0.34743 0.34760 0.34765 Eigenvalues --- 0.34768 0.34822 0.34843 0.34848 0.34850 Eigenvalues --- 0.34859 0.37164 1.28069 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-2.46076573D-10. DidBck=F Rises=F RFO-DIIS coefs: 1.06981 0.01711 -0.05075 -0.03617 Iteration 1 RMS(Cart)= 0.00001015 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.96D-07 for atom 18. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.86088 0.00000 0.00000 0.00000 -0.00001 2.86087 R2 2.86088 0.00000 0.00000 0.00000 -0.00001 2.86087 R3 2.85653 0.00000 -0.00001 -0.00001 -0.00002 2.85651 R4 2.88439 0.00001 0.00002 0.00002 0.00004 2.88443 R5 2.06067 0.00000 0.00000 0.00000 0.00000 2.06067 R6 2.05929 0.00000 0.00000 0.00000 0.00000 2.05929 R7 2.05918 0.00000 0.00000 0.00000 0.00000 2.05918 R8 2.05929 0.00000 0.00000 0.00000 0.00000 2.05929 R9 2.06067 0.00000 0.00000 0.00000 0.00000 2.06067 R10 2.05918 0.00000 0.00000 0.00000 0.00000 2.05918 R11 2.06051 0.00000 0.00000 0.00000 0.00000 2.06051 R12 2.06051 0.00000 0.00000 0.00000 0.00000 2.06051 R13 2.05924 0.00000 0.00000 0.00000 0.00000 2.05925 R14 2.06648 0.00000 0.00000 0.00000 0.00000 2.06648 R15 2.06648 0.00000 0.00000 0.00000 0.00000 2.06648 R16 2.75881 0.00000 0.00000 0.00000 0.00000 2.75881 R17 2.19135 0.00000 0.00000 0.00000 0.00000 2.19135 A1 1.91371 0.00000 0.00000 0.00000 0.00000 1.91371 A2 1.91114 0.00000 0.00001 -0.00001 0.00000 1.91114 A3 1.92161 0.00000 0.00000 0.00001 0.00000 1.92161 A4 1.91114 0.00000 0.00001 -0.00001 0.00000 1.91114 A5 1.92161 0.00000 0.00000 0.00001 0.00000 1.92161 A6 1.88436 0.00000 -0.00001 0.00001 0.00000 1.88436 A7 1.89983 0.00000 0.00000 0.00000 0.00000 1.89984 A8 1.88998 0.00000 0.00000 0.00000 0.00000 1.88998 A9 1.90288 0.00000 0.00000 0.00000 0.00000 1.90288 A10 1.92159 0.00000 0.00000 0.00000 -0.00001 1.92159 A11 1.92480 0.00000 0.00000 0.00000 0.00000 1.92480 A12 1.92413 0.00000 0.00001 -0.00001 0.00000 1.92413 A13 1.88998 0.00000 0.00000 0.00000 0.00000 1.88998 A14 1.89983 0.00000 0.00000 0.00000 0.00000 1.89984 A15 1.90288 0.00000 0.00000 0.00000 0.00000 1.90288 A16 1.92159 0.00000 0.00000 0.00000 -0.00001 1.92159 A17 1.92413 0.00000 0.00001 -0.00001 0.00000 1.92413 A18 1.92480 0.00000 0.00000 0.00000 0.00000 1.92480 A19 1.90357 0.00000 0.00000 0.00001 0.00000 1.90357 A20 1.90357 0.00000 0.00000 0.00001 0.00000 1.90357 A21 1.89295 0.00000 0.00001 -0.00001 0.00001 1.89296 A22 1.92552 0.00000 0.00001 -0.00001 0.00000 1.92552 A23 1.91889 0.00000 -0.00001 0.00000 -0.00001 1.91888 A24 1.91889 0.00000 -0.00001 0.00000 -0.00001 1.91888 A25 1.88105 0.00000 0.00000 -0.00001 -0.00001 1.88103 A26 1.88105 0.00000 0.00000 -0.00001 -0.00001 1.88103 A27 1.94994 0.00000 0.00000 0.00000 0.00000 1.94994 A28 1.89769 0.00000 0.00001 0.00000 0.00001 1.89770 A29 1.92622 0.00000 0.00000 0.00001 0.00001 1.92623 A30 1.92622 0.00000 0.00000 0.00001 0.00001 1.92623 A31 3.12401 0.00000 0.00000 -0.00002 -0.00001 3.12400 A32 3.13169 0.00000 0.00000 -0.00001 -0.00001 3.13168 D1 -3.13087 0.00000 -0.00001 0.00002 0.00002 -3.13085 D2 -1.04190 0.00000 -0.00001 0.00002 0.00001 -1.04189 D3 1.05187 0.00000 0.00000 0.00002 0.00001 1.05189 D4 -1.03364 0.00000 0.00001 0.00000 0.00001 -1.03363 D5 1.05532 0.00000 0.00000 0.00001 0.00001 1.05533 D6 -3.13408 0.00000 0.00001 0.00000 0.00001 -3.13407 D7 1.03558 0.00000 0.00000 0.00001 0.00001 1.03559 D8 3.12454 0.00000 -0.00001 0.00001 0.00001 3.12455 D9 -1.06486 0.00000 0.00000 0.00001 0.00001 -1.06486 D10 1.04190 0.00000 0.00001 -0.00002 -0.00001 1.04189 D11 3.13087 0.00000 0.00001 -0.00002 -0.00002 3.13085 D12 -1.05187 0.00000 0.00000 -0.00002 -0.00001 -1.05189 D13 -1.05532 0.00000 0.00000 -0.00001 -0.00001 -1.05533 D14 1.03364 0.00000 -0.00001 0.00000 -0.00001 1.03363 D15 3.13408 0.00000 -0.00001 0.00000 -0.00001 3.13407 D16 -3.12454 0.00000 0.00001 -0.00001 -0.00001 -3.12455 D17 -1.03558 0.00000 0.00000 -0.00001 -0.00001 -1.03559 D18 1.06486 0.00000 0.00000 -0.00001 -0.00001 1.06486 D19 1.04020 0.00000 -0.00001 0.00001 0.00000 1.04020 D20 -3.13900 0.00000 0.00000 0.00001 0.00001 -3.13899 D21 -1.04940 0.00000 0.00000 0.00001 0.00000 -1.04940 D22 3.13900 0.00000 0.00000 -0.00001 -0.00001 3.13899 D23 -1.04020 0.00000 0.00001 -0.00001 0.00000 -1.04020 D24 1.04940 0.00000 0.00000 -0.00001 0.00000 1.04940 D25 -1.05199 0.00000 0.00000 0.00000 0.00000 -1.05200 D26 1.05199 0.00000 0.00000 0.00000 0.00000 1.05200 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 -1.06294 0.00000 0.00000 0.00000 0.00000 -1.06293 D29 -3.10823 0.00000 0.00000 0.00001 0.00000 -3.10823 D30 1.05601 0.00000 0.00000 0.00000 0.00000 1.05601 D31 3.10823 0.00000 0.00000 -0.00001 0.00000 3.10823 D32 1.06294 0.00000 0.00000 0.00000 0.00000 1.06293 D33 -1.05601 0.00000 0.00000 0.00000 0.00000 -1.05601 D34 1.02265 0.00000 0.00000 0.00000 0.00000 1.02265 D35 -1.02265 0.00000 0.00000 0.00000 0.00000 -1.02265 D36 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000009 0.000015 YES RMS Force 0.000001 0.000010 YES Maximum Displacement 0.000040 0.000060 YES RMS Displacement 0.000010 0.000040 YES Predicted change in Energy=-2.852540D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5139 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5139 -DE/DX = 0.0 ! ! R3 R(1,10) 1.5116 -DE/DX = 0.0 ! ! R4 R(1,14) 1.5264 -DE/DX = 0.0 ! ! R5 R(2,3) 1.0905 -DE/DX = 0.0 ! ! R6 R(2,4) 1.0897 -DE/DX = 0.0 ! ! R7 R(2,5) 1.0897 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0897 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0905 -DE/DX = 0.0 ! ! R10 R(6,9) 1.0897 -DE/DX = 0.0 ! ! R11 R(10,11) 1.0904 -DE/DX = 0.0 ! ! R12 R(10,12) 1.0904 -DE/DX = 0.0 ! ! R13 R(10,13) 1.0897 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0935 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0935 -DE/DX = 0.0 ! ! R16 R(14,17) 1.4599 -DE/DX = 0.0 ! ! R17 R(17,18) 1.1596 -DE/DX = 0.0 ! ! A1 A(2,1,6) 109.6476 -DE/DX = 0.0 ! ! A2 A(2,1,10) 109.5005 -DE/DX = 0.0 ! ! A3 A(2,1,14) 110.1001 -DE/DX = 0.0 ! ! A4 A(6,1,10) 109.5005 -DE/DX = 0.0 ! ! A5 A(6,1,14) 110.1001 -DE/DX = 0.0 ! ! A6 A(10,1,14) 107.9662 -DE/DX = 0.0 ! ! A7 A(1,2,3) 108.8524 -DE/DX = 0.0 ! ! A8 A(1,2,4) 108.2878 -DE/DX = 0.0 ! ! A9 A(1,2,5) 109.0269 -DE/DX = 0.0 ! ! A10 A(3,2,4) 110.0992 -DE/DX = 0.0 ! ! A11 A(3,2,5) 110.2832 -DE/DX = 0.0 ! ! A12 A(4,2,5) 110.2446 -DE/DX = 0.0 ! ! A13 A(1,6,7) 108.2878 -DE/DX = 0.0 ! ! A14 A(1,6,8) 108.8524 -DE/DX = 0.0 ! ! A15 A(1,6,9) 109.0269 -DE/DX = 0.0 ! ! A16 A(7,6,8) 110.0992 -DE/DX = 0.0 ! ! A17 A(7,6,9) 110.2446 -DE/DX = 0.0 ! ! A18 A(8,6,9) 110.2832 -DE/DX = 0.0 ! ! A19 A(1,10,11) 109.0666 -DE/DX = 0.0 ! ! A20 A(1,10,12) 109.0666 -DE/DX = 0.0 ! ! A21 A(1,10,13) 108.4581 -DE/DX = 0.0 ! ! A22 A(11,10,12) 110.324 -DE/DX = 0.0 ! ! A23 A(11,10,13) 109.9443 -DE/DX = 0.0 ! ! A24 A(12,10,13) 109.9443 -DE/DX = 0.0 ! ! A25 A(1,14,15) 107.7761 -DE/DX = 0.0 ! ! A26 A(1,14,16) 107.7761 -DE/DX = 0.0 ! ! A27 A(1,14,17) 111.7231 -DE/DX = 0.0 ! ! A28 A(15,14,16) 108.7296 -DE/DX = 0.0 ! ! A29 A(15,14,17) 110.3645 -DE/DX = 0.0 ! ! A30 A(16,14,17) 110.3645 -DE/DX = 0.0 ! ! A31 L(14,17,18,5,-1) 178.9927 -DE/DX = 0.0 ! ! A32 L(14,17,18,5,-2) 179.4327 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -179.3854 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) -59.6967 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) 60.2679 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) -59.2231 -DE/DX = 0.0 ! ! D5 D(10,1,2,4) 60.4656 -DE/DX = 0.0 ! ! D6 D(10,1,2,5) -179.5698 -DE/DX = 0.0 ! ! D7 D(14,1,2,3) 59.3344 -DE/DX = 0.0 ! ! D8 D(14,1,2,4) 179.0231 -DE/DX = 0.0 ! ! D9 D(14,1,2,5) -61.0122 -DE/DX = 0.0 ! ! D10 D(2,1,6,7) 59.6967 -DE/DX = 0.0 ! ! D11 D(2,1,6,8) 179.3854 -DE/DX = 0.0 ! ! D12 D(2,1,6,9) -60.2679 -DE/DX = 0.0 ! ! D13 D(10,1,6,7) -60.4656 -DE/DX = 0.0 ! ! D14 D(10,1,6,8) 59.2231 -DE/DX = 0.0 ! ! D15 D(10,1,6,9) 179.5698 -DE/DX = 0.0 ! ! D16 D(14,1,6,7) -179.0231 -DE/DX = 0.0 ! ! D17 D(14,1,6,8) -59.3344 -DE/DX = 0.0 ! ! D18 D(14,1,6,9) 61.0122 -DE/DX = 0.0 ! ! D19 D(2,1,10,11) 59.5993 -DE/DX = 0.0 ! ! D20 D(2,1,10,12) -179.8514 -DE/DX = 0.0 ! ! D21 D(2,1,10,13) -60.1261 -DE/DX = 0.0 ! ! D22 D(6,1,10,11) 179.8514 -DE/DX = 0.0 ! ! D23 D(6,1,10,12) -59.5993 -DE/DX = 0.0 ! ! D24 D(6,1,10,13) 60.1261 -DE/DX = 0.0 ! ! D25 D(14,1,10,11) -60.2746 -DE/DX = 0.0 ! ! D26 D(14,1,10,12) 60.2746 -DE/DX = 0.0 ! ! D27 D(14,1,10,13) 180.0 -DE/DX = 0.0 ! ! D28 D(2,1,14,15) -60.9018 -DE/DX = 0.0 ! ! D29 D(2,1,14,16) -178.0887 -DE/DX = 0.0 ! ! D30 D(2,1,14,17) 60.5047 -DE/DX = 0.0 ! ! D31 D(6,1,14,15) 178.0887 -DE/DX = 0.0 ! ! D32 D(6,1,14,16) 60.9018 -DE/DX = 0.0 ! ! D33 D(6,1,14,17) -60.5047 -DE/DX = 0.0 ! ! D34 D(10,1,14,15) 58.5934 -DE/DX = 0.0 ! ! D35 D(10,1,14,16) -58.5934 -DE/DX = 0.0 ! ! D36 D(10,1,14,17) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.519157 -0.419068 0.000000 2 6 0 1.021679 0.293760 1.237446 3 1 0 0.661699 -0.236084 2.119932 4 1 0 2.111191 0.288834 1.216181 5 1 0 0.649097 1.317748 1.233498 6 6 0 1.021679 0.293760 -1.237446 7 1 0 2.111191 0.288834 -1.216181 8 1 0 0.661699 -0.236084 -2.119932 9 1 0 0.649097 1.317748 -1.233498 10 6 0 1.021398 -1.844803 0.000000 11 1 0 0.657779 -2.350537 0.894949 12 1 0 0.657779 -2.350537 -0.894949 13 1 0 2.110954 -1.826780 0.000000 14 6 0 -1.006715 -0.457414 0.000000 15 1 0 -1.326831 -1.008274 0.888764 16 1 0 -1.326831 -1.008274 -0.888764 17 6 0 -1.580955 0.884805 0.000000 18 7 0 -2.015557 1.959894 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.513910 0.000000 3 H 2.132583 1.090459 0.000000 4 H 2.124805 1.089731 1.786990 0.000000 5 H 2.134229 1.089672 1.788944 1.787927 0.000000 6 C 1.513910 2.474892 3.417939 2.684651 2.700543 7 H 2.124805 2.684651 3.675081 2.432363 3.032707 8 H 2.132583 3.417939 4.239863 3.675081 3.695950 9 H 2.134229 2.700543 3.695950 3.032707 2.466995 10 C 1.511610 2.470773 2.685418 2.686847 3.414946 11 H 2.133243 2.691103 2.443667 3.030161 3.683885 12 H 2.133243 3.416407 3.682449 3.679070 4.241071 13 H 2.124964 2.685979 3.020723 2.440270 3.680571 14 C 1.526354 2.491970 2.706788 3.428895 2.722946 15 H 2.131839 2.707835 2.462986 3.689131 3.071403 16 H 2.131839 3.425136 3.688194 4.234770 3.717347 17 C 2.471954 2.941821 3.283291 3.932712 2.584974 18 N 3.476238 3.678597 4.060065 4.615365 3.005703 6 7 8 9 10 6 C 0.000000 7 H 1.089731 0.000000 8 H 1.090459 1.786990 0.000000 9 H 1.089672 1.787927 1.788944 0.000000 10 C 2.470773 2.686847 2.685418 3.414946 0.000000 11 H 3.416407 3.679070 3.682449 4.241071 1.090376 12 H 2.691103 3.030161 2.443667 3.683885 1.090376 13 H 2.685979 2.440270 3.020723 3.680571 1.089705 14 C 2.491970 3.428895 2.706788 2.722946 2.457252 15 H 3.425136 4.234770 3.688194 3.717347 2.646481 16 H 2.707835 3.689131 2.462986 3.071403 2.646481 17 C 2.941821 3.932712 3.283291 2.584974 3.771339 18 N 3.678597 4.615365 4.060065 3.005703 4.868142 11 12 13 14 15 11 H 0.000000 12 H 1.789898 0.000000 13 H 1.785209 1.785209 0.000000 14 C 2.674956 2.674956 3.405146 0.000000 15 H 2.395910 2.986968 3.643929 1.093536 0.000000 16 H 2.986968 2.395910 3.643929 1.093536 1.777528 17 C 4.034885 4.034885 4.580708 1.459898 2.106710 18 N 5.150483 5.150483 5.600624 2.619378 3.173998 16 17 18 16 H 0.000000 17 C 2.106710 0.000000 18 N 3.173998 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 7 0 -0.519130 0.419055 0.000000 2 6 0 -1.021558 -0.293839 1.237446 3 1 0 -0.661647 0.236052 2.119932 4 1 0 -2.111071 -0.289056 1.216181 5 1 0 -0.648842 -1.317779 1.233498 6 6 0 -1.021558 -0.293839 -1.237446 7 1 0 -2.111071 -0.289056 -1.216181 8 1 0 -0.661647 0.236052 -2.119932 9 1 0 -0.648842 -1.317779 -1.233498 10 6 0 -1.021558 1.844723 0.000000 11 1 0 -0.658005 2.350506 0.894949 12 1 0 -0.658005 2.350506 -0.894949 13 1 0 -2.111111 1.826558 0.000000 14 6 0 1.006737 0.457601 0.000000 15 1 0 1.326781 1.008503 0.888764 16 1 0 1.326781 1.008503 -0.888764 17 6 0 1.581154 -0.884542 0.000000 18 7 0 2.015897 -1.959574 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4766242 1.7564314 1.7397121 ********************************************************************** 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 -10.47139 -10.42987 -10.42456 Alpha occ. eigenvalues -- -10.42455 -10.40307 -1.21470 -1.07876 -0.97239 Alpha occ. eigenvalues -- -0.94005 -0.93739 -0.83533 -0.74401 -0.72368 Alpha occ. eigenvalues -- -0.71781 -0.66917 -0.65224 -0.61722 -0.60855 Alpha occ. eigenvalues -- -0.60036 -0.59333 -0.59177 -0.59113 -0.52554 Alpha occ. eigenvalues -- -0.50892 -0.50047 Alpha virt. eigenvalues -- -0.18182 -0.14117 -0.12381 -0.08298 -0.07808 Alpha virt. eigenvalues -- -0.07108 -0.06115 -0.04149 -0.03692 -0.03558 Alpha virt. eigenvalues -- -0.02097 -0.02023 -0.01672 0.00411 0.01292 Alpha virt. eigenvalues -- 0.02380 0.03357 0.03897 0.17190 0.27894 Alpha virt. eigenvalues -- 0.27958 0.28843 0.29389 0.34992 0.36061 Alpha virt. eigenvalues -- 0.39367 0.41894 0.44265 0.47140 0.49042 Alpha virt. eigenvalues -- 0.51999 0.52642 0.54753 0.57855 0.58819 Alpha virt. eigenvalues -- 0.60939 0.61920 0.63651 0.64204 0.66895 Alpha virt. eigenvalues -- 0.68195 0.68247 0.69545 0.71481 0.72655 Alpha virt. eigenvalues -- 0.73281 0.74516 0.77622 0.77826 0.80149 Alpha virt. eigenvalues -- 0.81859 0.82387 0.99769 1.02747 1.09796 Alpha virt. eigenvalues -- 1.24653 1.25280 1.26100 1.26314 1.29062 Alpha virt. eigenvalues -- 1.30691 1.34490 1.37105 1.45171 1.52360 Alpha virt. eigenvalues -- 1.55029 1.60006 1.60937 1.61380 1.63369 Alpha virt. eigenvalues -- 1.65753 1.66702 1.68696 1.68959 1.76404 Alpha virt. eigenvalues -- 1.77188 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 2.20413 2.21351 Alpha virt. eigenvalues -- 2.31451 2.38771 2.40795 2.43291 2.43651 Alpha virt. eigenvalues -- 2.45534 2.46556 2.47903 2.49433 2.53354 Alpha virt. eigenvalues -- 2.61615 2.65556 2.67043 2.67452 2.71158 Alpha virt. eigenvalues -- 2.71235 2.73173 2.76834 2.80023 2.94405 Alpha virt. eigenvalues -- 2.99814 3.03128 3.03351 3.15005 3.19421 Alpha virt. eigenvalues -- 3.20223 3.21973 3.22345 3.23270 3.29895 Alpha virt. eigenvalues -- 3.31094 3.90479 3.97323 4.09731 4.30693 Alpha virt. eigenvalues -- 4.32287 4.33552 4.54455 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.853270 0.229814 -0.029744 -0.028144 -0.027986 0.229814 2 C 0.229814 4.953247 0.388589 0.389953 0.387880 -0.044240 3 H -0.029744 0.388589 0.497752 -0.022773 -0.021643 0.003663 4 H -0.028144 0.389953 -0.022773 0.490769 -0.020524 -0.003285 5 H -0.027986 0.387880 -0.021643 -0.020524 0.469173 -0.002683 6 C 0.229814 -0.044240 0.003663 -0.003285 -0.002683 4.953247 7 H -0.028144 -0.003285 0.000030 0.003274 -0.000363 0.389953 8 H -0.029744 0.003663 -0.000188 0.000030 0.000029 0.388589 9 H -0.027986 -0.002683 0.000029 -0.000363 0.002660 0.387880 10 C 0.234960 -0.043510 -0.002728 -0.002941 0.003515 -0.043510 11 H -0.028731 -0.002932 0.003107 -0.000404 0.000025 0.003738 12 H -0.028731 0.003738 0.000011 0.000032 -0.000174 -0.002932 13 H -0.028043 -0.003010 -0.000379 0.002966 -0.000007 -0.003010 14 C 0.221242 -0.042358 -0.001305 0.003877 -0.006127 -0.042358 15 H -0.031020 -0.002918 0.003120 -0.000047 -0.000257 0.003579 16 H -0.031020 0.003579 0.000016 -0.000144 0.000103 -0.002918 17 C -0.037541 -0.005728 -0.001204 0.000176 0.009688 -0.005728 18 N -0.001096 -0.001584 -0.000019 0.000025 0.002228 -0.001584 7 8 9 10 11 12 1 N -0.028144 -0.029744 -0.027986 0.234960 -0.028731 -0.028731 2 C -0.003285 0.003663 -0.002683 -0.043510 -0.002932 0.003738 3 H 0.000030 -0.000188 0.000029 -0.002728 0.003107 0.000011 4 H 0.003274 0.000030 -0.000363 -0.002941 -0.000404 0.000032 5 H -0.000363 0.000029 0.002660 0.003515 0.000025 -0.000174 6 C 0.389953 0.388589 0.387880 -0.043510 0.003738 -0.002932 7 H 0.490769 -0.022773 -0.020524 -0.002941 0.000032 -0.000404 8 H -0.022773 0.497752 -0.021643 -0.002728 0.000011 0.003107 9 H -0.020524 -0.021643 0.469173 0.003515 -0.000174 0.000025 10 C -0.002941 -0.002728 0.003515 4.926287 0.389360 0.389360 11 H 0.000032 0.000011 -0.000174 0.389360 0.495961 -0.023095 12 H -0.000404 0.003107 0.000025 0.389360 -0.023095 0.495961 13 H 0.002966 -0.000379 -0.000007 0.391930 -0.022244 -0.022244 14 C 0.003877 -0.001305 -0.006127 -0.045880 -0.003098 -0.003098 15 H -0.000144 0.000016 0.000103 -0.002247 0.003454 -0.000470 16 H -0.000047 0.003120 -0.000257 -0.002247 -0.000470 0.003454 17 C 0.000176 -0.001204 0.009688 0.004182 0.000126 0.000126 18 N 0.000025 -0.000019 0.002228 -0.000043 0.000001 0.000001 13 14 15 16 17 18 1 N -0.028043 0.221242 -0.031020 -0.031020 -0.037541 -0.001096 2 C -0.003010 -0.042358 -0.002918 0.003579 -0.005728 -0.001584 3 H -0.000379 -0.001305 0.003120 0.000016 -0.001204 -0.000019 4 H 0.002966 0.003877 -0.000047 -0.000144 0.000176 0.000025 5 H -0.000007 -0.006127 -0.000257 0.000103 0.009688 0.002228 6 C -0.003010 -0.042358 0.003579 -0.002918 -0.005728 -0.001584 7 H 0.002966 0.003877 -0.000144 -0.000047 0.000176 0.000025 8 H -0.000379 -0.001305 0.000016 0.003120 -0.001204 -0.000019 9 H -0.000007 -0.006127 0.000103 -0.000257 0.009688 0.002228 10 C 0.391930 -0.045880 -0.002247 -0.002247 0.004182 -0.000043 11 H -0.022244 -0.003098 0.003454 -0.000470 0.000126 0.000001 12 H -0.022244 -0.003098 -0.000470 0.003454 0.000126 0.000001 13 H 0.488265 0.003615 -0.000018 -0.000018 -0.000216 0.000000 14 C 0.003615 5.056420 0.386243 0.386243 0.258832 -0.080162 15 H -0.000018 0.386243 0.471657 -0.020932 -0.029258 -0.000374 16 H -0.000018 0.386243 -0.020932 0.471657 -0.029258 -0.000374 17 C -0.000216 0.258832 -0.029258 -0.029258 4.680702 0.792318 18 N 0.000000 -0.080162 -0.000374 -0.000374 0.792318 6.682910 Mulliken atomic charges: 1 1 N -0.411171 2 C -0.208215 3 H 0.183666 4 H 0.187523 5 H 0.204462 6 C -0.208215 7 H 0.187523 8 H 0.183666 9 H 0.204462 10 C -0.194336 11 H 0.185333 12 H 0.185333 13 H 0.189832 14 C -0.088532 15 H 0.219514 16 H 0.219514 17 C 0.354123 18 N -0.394479 Sum of Mulliken atomic charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.411171 2 C 0.367436 6 C 0.367436 10 C 0.366161 14 C 0.350496 17 C 0.354123 18 N -0.394479 Sum of Mulliken charges with hydrogens summed into heavy atoms = 1.00000 Electronic spatial extent (au): = 802.1972 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.6588 Y= 4.4542 Z= 0.0000 Tot= 5.7643 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.0210 YY= -38.5522 ZZ= -34.6166 XY= 3.8615 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.3756 YY= -2.1556 ZZ= 1.7800 XY= 3.8615 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -19.8634 YYY= 24.6301 ZZZ= 0.0000 XYY= -15.9685 XXY= 14.3827 XXZ= 0.0000 XZZ= -5.0182 YZZ= 2.9728 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -430.0128 YYYY= -380.1938 ZZZZ= -178.0710 XXXY= 120.5862 XXXZ= 0.0000 YYYX= 119.2829 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -152.1854 XXZZ= -101.4389 YYZZ= -89.2347 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 38.9176 N-N= 3.159065384912D+02 E-N=-1.330072046912D+03 KE= 3.033943355341D+02 Symmetry A' KE= 2.542687393869D+02 Symmetry A" KE= 4.912559614721D+01 1\1\GINC-CX1-14-33-1\FOpt\RB3LYP\6-31G(d,p)\C5H11N2(1+)\SCAN-USER-1\21 -Jan-2013\0\\# opt=tight freq b3lyp/6-31g(d,p) integral=grid=ultrafine \\[N(CH3)3(CH2CN)]+ freq+opt\\1,1\N,0.5191569608,-0.4190678966,0.\C,1. 0216786093,0.2937597036,1.237445911\H,0.6616985274,-0.2360842277,2.119 9317198\H,2.111191085,0.2888335778,1.2161813271\H,0.6490973728,1.31774 84787,1.2334976701\C,1.0216786093,0.2937597036,-1.237445911\H,2.111191 085,0.2888335778,-1.2161813271\H,0.6616985274,-0.2360842277,-2.1199317 198\H,0.6490973728,1.3177484787,-1.2334976701\C,1.0213978001,-1.844802 5115,0.\H,0.6577786243,-2.3505373896,0.8949487663\H,0.6577786243,-2.35 05373896,-0.8949487663\H,2.1109537096,-1.8267803641,0.\C,-1.0067149723 ,-0.4574142331,0.\H,-1.3268311781,-1.0082737777,0.8887639025\H,-1.3268 311781,-1.0082737777,-0.8887639025\C,-1.5809551187,0.8848046349,0.\N,- 2.0155573015,1.9598935781,0.\\Version=EM64L-G09RevC.01\State=1-A'\HF=- 306.3937622\RMSD=4.700e-09\RMSF=1.927e-06\Dipole=1.439244,-1.7526246,0 .\Quadrupole=0.2799946,-1.6033861,1.3233915,2.8706826,0.,0.\PG=CS [SG( C3H1N2),X(C2H10)]\\@ FORGIVE MY NONSENSE AS I ALSO FORGIVE THOSE WHO THINK THEY TALK SENSE -- ROBERT FROST Job cpu time: 0 days 0 hours 6 minutes 59.5 seconds. File lengths (MBytes): RWF= 20 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Mon Jan 21 18:52:29 2013. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq ---------------------------------------------------------------------- 1/7=10,10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=101,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/7=10,10=4,30=1/3; 99//99; Structure from the checkpoint file: chk.chk -------------------------- [N(CH3)3(CH2CN)]+ freq+opt -------------------------- Charge = 1 Multiplicity = 1 Redundant internal coordinates found in file. N,0,0.5191569608,-0.4190678966,0. C,0,1.0216786093,0.2937597036,1.237445911 H,0,0.6616985274,-0.2360842277,2.1199317198 H,0,2.111191085,0.2888335778,1.2161813271 H,0,0.6490973728,1.3177484787,1.2334976701 C,0,1.0216786093,0.2937597036,-1.237445911 H,0,2.111191085,0.2888335778,-1.2161813271 H,0,0.6616985274,-0.2360842277,-2.1199317198 H,0,0.6490973728,1.3177484787,-1.2334976701 C,0,1.0213978001,-1.8448025115,0. H,0,0.6577786243,-2.3505373896,0.8949487663 H,0,0.6577786243,-2.3505373896,-0.8949487663 H,0,2.1109537096,-1.8267803641,0. C,0,-1.0067149723,-0.4574142331,0. H,0,-1.3268311781,-1.0082737777,0.8887639025 H,0,-1.3268311781,-1.0082737777,-0.8887639025 C,0,-1.5809551187,0.8848046349,0. N,0,-2.0155573015,1.9598935781,0. Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5139 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.5139 calculate D2E/DX2 analytically ! ! R3 R(1,10) 1.5116 calculate D2E/DX2 analytically ! ! R4 R(1,14) 1.5264 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.0905 calculate D2E/DX2 analytically ! ! R6 R(2,4) 1.0897 calculate D2E/DX2 analytically ! ! R7 R(2,5) 1.0897 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.0897 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.0905 calculate D2E/DX2 analytically ! ! R10 R(6,9) 1.0897 calculate D2E/DX2 analytically ! ! R11 R(10,11) 1.0904 calculate D2E/DX2 analytically ! ! R12 R(10,12) 1.0904 calculate D2E/DX2 analytically ! ! R13 R(10,13) 1.0897 calculate D2E/DX2 analytically ! ! R14 R(14,15) 1.0935 calculate D2E/DX2 analytically ! ! R15 R(14,16) 1.0935 calculate D2E/DX2 analytically ! ! R16 R(14,17) 1.4599 calculate D2E/DX2 analytically ! ! R17 R(17,18) 1.1596 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 109.6476 calculate D2E/DX2 analytically ! ! A2 A(2,1,10) 109.5005 calculate D2E/DX2 analytically ! ! A3 A(2,1,14) 110.1001 calculate D2E/DX2 analytically ! ! A4 A(6,1,10) 109.5005 calculate D2E/DX2 analytically ! ! A5 A(6,1,14) 110.1001 calculate D2E/DX2 analytically ! ! A6 A(10,1,14) 107.9662 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 108.8524 calculate D2E/DX2 analytically ! ! A8 A(1,2,4) 108.2878 calculate D2E/DX2 analytically ! ! A9 A(1,2,5) 109.0269 calculate D2E/DX2 analytically ! ! A10 A(3,2,4) 110.0992 calculate D2E/DX2 analytically ! ! A11 A(3,2,5) 110.2832 calculate D2E/DX2 analytically ! ! A12 A(4,2,5) 110.2446 calculate D2E/DX2 analytically ! ! A13 A(1,6,7) 108.2878 calculate D2E/DX2 analytically ! ! A14 A(1,6,8) 108.8524 calculate D2E/DX2 analytically ! ! A15 A(1,6,9) 109.0269 calculate D2E/DX2 analytically ! ! A16 A(7,6,8) 110.0992 calculate D2E/DX2 analytically ! ! A17 A(7,6,9) 110.2446 calculate D2E/DX2 analytically ! ! A18 A(8,6,9) 110.2832 calculate D2E/DX2 analytically ! ! A19 A(1,10,11) 109.0666 calculate D2E/DX2 analytically ! ! A20 A(1,10,12) 109.0666 calculate D2E/DX2 analytically ! ! A21 A(1,10,13) 108.4581 calculate D2E/DX2 analytically ! ! A22 A(11,10,12) 110.324 calculate D2E/DX2 analytically ! ! A23 A(11,10,13) 109.9443 calculate D2E/DX2 analytically ! ! A24 A(12,10,13) 109.9443 calculate D2E/DX2 analytically ! ! A25 A(1,14,15) 107.7761 calculate D2E/DX2 analytically ! ! A26 A(1,14,16) 107.7761 calculate D2E/DX2 analytically ! ! A27 A(1,14,17) 111.7231 calculate D2E/DX2 analytically ! ! A28 A(15,14,16) 108.7296 calculate D2E/DX2 analytically ! ! A29 A(15,14,17) 110.3645 calculate D2E/DX2 analytically ! ! A30 A(16,14,17) 110.3645 calculate D2E/DX2 analytically ! ! A31 L(14,17,18,5,-1) 178.9927 calculate D2E/DX2 analytically ! ! A32 L(14,17,18,5,-2) 179.4327 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -179.3854 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,4) -59.6967 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,5) 60.2679 calculate D2E/DX2 analytically ! ! D4 D(10,1,2,3) -59.2231 calculate D2E/DX2 analytically ! ! D5 D(10,1,2,4) 60.4656 calculate D2E/DX2 analytically ! ! D6 D(10,1,2,5) -179.5698 calculate D2E/DX2 analytically ! ! D7 D(14,1,2,3) 59.3344 calculate D2E/DX2 analytically ! ! D8 D(14,1,2,4) 179.0231 calculate D2E/DX2 analytically ! ! D9 D(14,1,2,5) -61.0122 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,7) 59.6967 calculate D2E/DX2 analytically ! ! D11 D(2,1,6,8) 179.3854 calculate D2E/DX2 analytically ! ! D12 D(2,1,6,9) -60.2679 calculate D2E/DX2 analytically ! ! D13 D(10,1,6,7) -60.4656 calculate D2E/DX2 analytically ! ! D14 D(10,1,6,8) 59.2231 calculate D2E/DX2 analytically ! ! D15 D(10,1,6,9) 179.5698 calculate D2E/DX2 analytically ! ! D16 D(14,1,6,7) -179.0231 calculate D2E/DX2 analytically ! ! D17 D(14,1,6,8) -59.3344 calculate D2E/DX2 analytically ! ! D18 D(14,1,6,9) 61.0122 calculate D2E/DX2 analytically ! ! D19 D(2,1,10,11) 59.5993 calculate D2E/DX2 analytically ! ! D20 D(2,1,10,12) -179.8514 calculate D2E/DX2 analytically ! ! D21 D(2,1,10,13) -60.1261 calculate D2E/DX2 analytically ! ! D22 D(6,1,10,11) 179.8514 calculate D2E/DX2 analytically ! ! D23 D(6,1,10,12) -59.5993 calculate D2E/DX2 analytically ! ! D24 D(6,1,10,13) 60.1261 calculate D2E/DX2 analytically ! ! D25 D(14,1,10,11) -60.2746 calculate D2E/DX2 analytically ! ! D26 D(14,1,10,12) 60.2746 calculate D2E/DX2 analytically ! ! D27 D(14,1,10,13) 180.0 calculate D2E/DX2 analytically ! ! D28 D(2,1,14,15) -60.9018 calculate D2E/DX2 analytically ! ! D29 D(2,1,14,16) -178.0887 calculate D2E/DX2 analytically ! ! D30 D(2,1,14,17) 60.5047 calculate D2E/DX2 analytically ! ! D31 D(6,1,14,15) 178.0887 calculate D2E/DX2 analytically ! ! D32 D(6,1,14,16) 60.9018 calculate D2E/DX2 analytically ! ! D33 D(6,1,14,17) -60.5047 calculate D2E/DX2 analytically ! ! D34 D(10,1,14,15) 58.5934 calculate D2E/DX2 analytically ! ! D35 D(10,1,14,16) -58.5934 calculate D2E/DX2 analytically ! ! D36 D(10,1,14,17) 180.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.519157 -0.419068 0.000000 2 6 0 1.021679 0.293760 1.237446 3 1 0 0.661699 -0.236084 2.119932 4 1 0 2.111191 0.288834 1.216181 5 1 0 0.649097 1.317748 1.233498 6 6 0 1.021679 0.293760 -1.237446 7 1 0 2.111191 0.288834 -1.216181 8 1 0 0.661699 -0.236084 -2.119932 9 1 0 0.649097 1.317748 -1.233498 10 6 0 1.021398 -1.844803 0.000000 11 1 0 0.657779 -2.350537 0.894949 12 1 0 0.657779 -2.350537 -0.894949 13 1 0 2.110954 -1.826780 0.000000 14 6 0 -1.006715 -0.457414 0.000000 15 1 0 -1.326831 -1.008274 0.888764 16 1 0 -1.326831 -1.008274 -0.888764 17 6 0 -1.580955 0.884805 0.000000 18 7 0 -2.015557 1.959894 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.513910 0.000000 3 H 2.132583 1.090459 0.000000 4 H 2.124805 1.089731 1.786990 0.000000 5 H 2.134229 1.089672 1.788944 1.787927 0.000000 6 C 1.513910 2.474892 3.417939 2.684651 2.700543 7 H 2.124805 2.684651 3.675081 2.432363 3.032707 8 H 2.132583 3.417939 4.239863 3.675081 3.695950 9 H 2.134229 2.700543 3.695950 3.032707 2.466995 10 C 1.511610 2.470773 2.685418 2.686847 3.414946 11 H 2.133243 2.691103 2.443667 3.030161 3.683885 12 H 2.133243 3.416407 3.682449 3.679070 4.241071 13 H 2.124964 2.685979 3.020723 2.440270 3.680571 14 C 1.526354 2.491970 2.706788 3.428895 2.722946 15 H 2.131839 2.707835 2.462986 3.689131 3.071403 16 H 2.131839 3.425136 3.688194 4.234770 3.717347 17 C 2.471954 2.941821 3.283291 3.932712 2.584974 18 N 3.476238 3.678597 4.060065 4.615365 3.005703 6 7 8 9 10 6 C 0.000000 7 H 1.089731 0.000000 8 H 1.090459 1.786990 0.000000 9 H 1.089672 1.787927 1.788944 0.000000 10 C 2.470773 2.686847 2.685418 3.414946 0.000000 11 H 3.416407 3.679070 3.682449 4.241071 1.090376 12 H 2.691103 3.030161 2.443667 3.683885 1.090376 13 H 2.685979 2.440270 3.020723 3.680571 1.089705 14 C 2.491970 3.428895 2.706788 2.722946 2.457252 15 H 3.425136 4.234770 3.688194 3.717347 2.646481 16 H 2.707835 3.689131 2.462986 3.071403 2.646481 17 C 2.941821 3.932712 3.283291 2.584974 3.771339 18 N 3.678597 4.615365 4.060065 3.005703 4.868142 11 12 13 14 15 11 H 0.000000 12 H 1.789898 0.000000 13 H 1.785209 1.785209 0.000000 14 C 2.674956 2.674956 3.405146 0.000000 15 H 2.395910 2.986968 3.643929 1.093536 0.000000 16 H 2.986968 2.395910 3.643929 1.093536 1.777528 17 C 4.034885 4.034885 4.580708 1.459898 2.106710 18 N 5.150483 5.150483 5.600624 2.619378 3.173998 16 17 18 16 H 0.000000 17 C 2.106710 0.000000 18 N 3.173998 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 7 0 -0.519130 0.419055 0.000000 2 6 0 -1.021558 -0.293839 1.237446 3 1 0 -0.661647 0.236052 2.119932 4 1 0 -2.111071 -0.289056 1.216181 5 1 0 -0.648842 -1.317779 1.233498 6 6 0 -1.021558 -0.293839 -1.237446 7 1 0 -2.111071 -0.289056 -1.216181 8 1 0 -0.661647 0.236052 -2.119932 9 1 0 -0.648842 -1.317779 -1.233498 10 6 0 -1.021558 1.844723 0.000000 11 1 0 -0.658005 2.350506 0.894949 12 1 0 -0.658005 2.350506 -0.894949 13 1 0 -2.111111 1.826558 0.000000 14 6 0 1.006737 0.457601 0.000000 15 1 0 1.326781 1.008503 0.888764 16 1 0 1.326781 1.008503 -0.888764 17 6 0 1.581154 -0.884542 0.000000 18 7 0 2.015897 -1.959574 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4766242 1.7564314 1.7397121 Standard basis: 6-31G(d,p) (6D, 7F) There are 99 symmetry adapted basis functions of A' symmetry. There are 61 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 160 basis functions, 273 primitive gaussians, 160 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 315.9065384912 Hartrees. NAtoms= 18 NActive= 18 NUniq= 12 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 160 RedAO= T NBF= 99 61 NBsUse= 160 1.00D-06 NBFU= 99 61 Initial guess read from the checkpoint file: chk.chk B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (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') Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=85542167. SCF Done: E(RB3LYP) = -306.393762166 A.U. after 1 cycles Convg = 0.2931D-08 -V/T = 2.0099 Range of M.O.s used for correlation: 1 160 NBasis= 160 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 160 NOA= 27 NOB= 27 NVA= 133 NVB= 133 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=83780730. There are 39 degrees of freedom in the 1st order CPHF. IDoFFX=4. 39 vectors produced by pass 0 Test12= 9.21D-15 2.56D-09 XBig12= 5.17D+01 3.48D+00. AX will form 39 AO Fock derivatives at one time. 39 vectors produced by pass 1 Test12= 9.21D-15 2.56D-09 XBig12= 2.24D+01 1.66D+00. 39 vectors produced by pass 2 Test12= 9.21D-15 2.56D-09 XBig12= 1.19D-01 5.73D-02. 39 vectors produced by pass 3 Test12= 9.21D-15 2.56D-09 XBig12= 6.39D-04 7.70D-03. 39 vectors produced by pass 4 Test12= 9.21D-15 2.56D-09 XBig12= 1.32D-06 1.65D-04. 28 vectors produced by pass 5 Test12= 9.21D-15 2.56D-09 XBig12= 1.03D-09 5.77D-06. 3 vectors produced by pass 6 Test12= 9.21D-15 2.56D-09 XBig12= 8.12D-13 1.36D-07. 2 vectors produced by pass 7 Test12= 9.21D-15 2.56D-09 XBig12= 7.15D-16 3.62D-09. Inverted reduced A of dimension 228 with in-core refinement. Isotropic polarizability for W= 0.000000 59.10 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** 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 -10.47139 -10.42987 -10.42456 Alpha occ. eigenvalues -- -10.42455 -10.40307 -1.21470 -1.07876 -0.97239 Alpha occ. eigenvalues -- -0.94005 -0.93739 -0.83533 -0.74401 -0.72368 Alpha occ. eigenvalues -- -0.71781 -0.66917 -0.65224 -0.61722 -0.60855 Alpha occ. eigenvalues -- -0.60036 -0.59333 -0.59177 -0.59113 -0.52554 Alpha occ. eigenvalues -- -0.50892 -0.50047 Alpha virt. eigenvalues -- -0.18182 -0.14117 -0.12381 -0.08298 -0.07808 Alpha virt. eigenvalues -- -0.07108 -0.06115 -0.04149 -0.03692 -0.03558 Alpha virt. eigenvalues -- -0.02097 -0.02023 -0.01672 0.00411 0.01292 Alpha virt. eigenvalues -- 0.02380 0.03357 0.03897 0.17190 0.27894 Alpha virt. eigenvalues -- 0.27958 0.28843 0.29389 0.34992 0.36061 Alpha virt. eigenvalues -- 0.39367 0.41894 0.44265 0.47140 0.49042 Alpha virt. eigenvalues -- 0.51999 0.52642 0.54753 0.57855 0.58819 Alpha virt. eigenvalues -- 0.60939 0.61920 0.63651 0.64204 0.66895 Alpha virt. eigenvalues -- 0.68195 0.68247 0.69545 0.71481 0.72655 Alpha virt. eigenvalues -- 0.73281 0.74516 0.77622 0.77826 0.80149 Alpha virt. eigenvalues -- 0.81859 0.82387 0.99769 1.02747 1.09796 Alpha virt. eigenvalues -- 1.24653 1.25280 1.26100 1.26314 1.29062 Alpha virt. eigenvalues -- 1.30691 1.34490 1.37105 1.45171 1.52360 Alpha virt. eigenvalues -- 1.55029 1.60006 1.60937 1.61380 1.63369 Alpha virt. eigenvalues -- 1.65753 1.66702 1.68696 1.68959 1.76404 Alpha virt. eigenvalues -- 1.77188 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 2.20413 2.21351 Alpha virt. eigenvalues -- 2.31451 2.38771 2.40795 2.43291 2.43651 Alpha virt. eigenvalues -- 2.45534 2.46556 2.47903 2.49434 2.53354 Alpha virt. eigenvalues -- 2.61615 2.65556 2.67043 2.67452 2.71158 Alpha virt. eigenvalues -- 2.71235 2.73173 2.76834 2.80023 2.94405 Alpha virt. eigenvalues -- 2.99814 3.03128 3.03351 3.15005 3.19421 Alpha virt. eigenvalues -- 3.20223 3.21973 3.22345 3.23270 3.29895 Alpha virt. eigenvalues -- 3.31095 3.90479 3.97323 4.09731 4.30693 Alpha virt. eigenvalues -- 4.32287 4.33552 4.54455 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.853269 0.229814 -0.029744 -0.028144 -0.027986 0.229814 2 C 0.229814 4.953247 0.388589 0.389953 0.387880 -0.044240 3 H -0.029744 0.388589 0.497752 -0.022773 -0.021643 0.003663 4 H -0.028144 0.389953 -0.022773 0.490769 -0.020524 -0.003285 5 H -0.027986 0.387880 -0.021643 -0.020524 0.469173 -0.002683 6 C 0.229814 -0.044240 0.003663 -0.003285 -0.002683 4.953247 7 H -0.028144 -0.003285 0.000030 0.003274 -0.000363 0.389953 8 H -0.029744 0.003663 -0.000188 0.000030 0.000029 0.388589 9 H -0.027986 -0.002683 0.000029 -0.000363 0.002660 0.387880 10 C 0.234960 -0.043510 -0.002728 -0.002941 0.003515 -0.043510 11 H -0.028731 -0.002932 0.003107 -0.000404 0.000025 0.003738 12 H -0.028731 0.003738 0.000011 0.000032 -0.000174 -0.002932 13 H -0.028043 -0.003010 -0.000379 0.002966 -0.000007 -0.003010 14 C 0.221242 -0.042358 -0.001305 0.003877 -0.006127 -0.042358 15 H -0.031020 -0.002918 0.003120 -0.000047 -0.000257 0.003579 16 H -0.031020 0.003579 0.000016 -0.000144 0.000103 -0.002918 17 C -0.037541 -0.005728 -0.001204 0.000176 0.009688 -0.005728 18 N -0.001096 -0.001584 -0.000019 0.000025 0.002228 -0.001584 7 8 9 10 11 12 1 N -0.028144 -0.029744 -0.027986 0.234960 -0.028731 -0.028731 2 C -0.003285 0.003663 -0.002683 -0.043510 -0.002932 0.003738 3 H 0.000030 -0.000188 0.000029 -0.002728 0.003107 0.000011 4 H 0.003274 0.000030 -0.000363 -0.002941 -0.000404 0.000032 5 H -0.000363 0.000029 0.002660 0.003515 0.000025 -0.000174 6 C 0.389953 0.388589 0.387880 -0.043510 0.003738 -0.002932 7 H 0.490769 -0.022773 -0.020524 -0.002941 0.000032 -0.000404 8 H -0.022773 0.497752 -0.021643 -0.002728 0.000011 0.003107 9 H -0.020524 -0.021643 0.469173 0.003515 -0.000174 0.000025 10 C -0.002941 -0.002728 0.003515 4.926287 0.389360 0.389360 11 H 0.000032 0.000011 -0.000174 0.389360 0.495961 -0.023095 12 H -0.000404 0.003107 0.000025 0.389360 -0.023095 0.495961 13 H 0.002966 -0.000379 -0.000007 0.391930 -0.022244 -0.022244 14 C 0.003877 -0.001305 -0.006127 -0.045880 -0.003098 -0.003098 15 H -0.000144 0.000016 0.000103 -0.002247 0.003454 -0.000470 16 H -0.000047 0.003120 -0.000257 -0.002247 -0.000470 0.003454 17 C 0.000176 -0.001204 0.009688 0.004182 0.000126 0.000126 18 N 0.000025 -0.000019 0.002228 -0.000043 0.000001 0.000001 13 14 15 16 17 18 1 N -0.028043 0.221242 -0.031020 -0.031020 -0.037541 -0.001096 2 C -0.003010 -0.042358 -0.002918 0.003579 -0.005728 -0.001584 3 H -0.000379 -0.001305 0.003120 0.000016 -0.001204 -0.000019 4 H 0.002966 0.003877 -0.000047 -0.000144 0.000176 0.000025 5 H -0.000007 -0.006127 -0.000257 0.000103 0.009688 0.002228 6 C -0.003010 -0.042358 0.003579 -0.002918 -0.005728 -0.001584 7 H 0.002966 0.003877 -0.000144 -0.000047 0.000176 0.000025 8 H -0.000379 -0.001305 0.000016 0.003120 -0.001204 -0.000019 9 H -0.000007 -0.006127 0.000103 -0.000257 0.009688 0.002228 10 C 0.391930 -0.045880 -0.002247 -0.002247 0.004182 -0.000043 11 H -0.022244 -0.003098 0.003454 -0.000470 0.000126 0.000001 12 H -0.022244 -0.003098 -0.000470 0.003454 0.000126 0.000001 13 H 0.488265 0.003615 -0.000018 -0.000018 -0.000216 0.000000 14 C 0.003615 5.056420 0.386243 0.386243 0.258832 -0.080162 15 H -0.000018 0.386243 0.471657 -0.020932 -0.029258 -0.000374 16 H -0.000018 0.386243 -0.020932 0.471657 -0.029258 -0.000374 17 C -0.000216 0.258832 -0.029258 -0.029258 4.680701 0.792318 18 N 0.000000 -0.080162 -0.000374 -0.000374 0.792318 6.682911 Mulliken atomic charges: 1 1 N -0.411170 2 C -0.208215 3 H 0.183666 4 H 0.187523 5 H 0.204462 6 C -0.208215 7 H 0.187523 8 H 0.183666 9 H 0.204462 10 C -0.194336 11 H 0.185333 12 H 0.185333 13 H 0.189832 14 C -0.088532 15 H 0.219514 16 H 0.219514 17 C 0.354123 18 N -0.394480 Sum of Mulliken atomic charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.411170 2 C 0.367435 6 C 0.367435 10 C 0.366161 14 C 0.350495 17 C 0.354123 18 N -0.394480 Sum of Mulliken charges with hydrogens summed into heavy atoms = 1.00000 APT atomic charges: 1 1 N -0.362175 2 C 0.163503 3 H 0.053177 4 H 0.059288 5 H 0.072388 6 C 0.163503 7 H 0.059288 8 H 0.053177 9 H 0.072388 10 C 0.196384 11 H 0.054107 12 H 0.054107 13 H 0.057171 14 C 0.364618 15 H 0.057255 16 H 0.057255 17 C -0.058245 18 N -0.117190 Sum of APT charges= 1.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.362175 2 C 0.348357 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 C 0.348357 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.361769 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.479127 15 H 0.000000 16 H 0.000000 17 C -0.058245 18 N -0.117190 Sum of APT charges= 1.00000 Electronic spatial extent (au): = 802.1972 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.6588 Y= 4.4542 Z= 0.0000 Tot= 5.7643 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.0210 YY= -38.5522 ZZ= -34.6166 XY= 3.8615 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.3756 YY= -2.1556 ZZ= 1.7800 XY= 3.8615 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -19.8634 YYY= 24.6301 ZZZ= 0.0000 XYY= -15.9685 XXY= 14.3827 XXZ= 0.0000 XZZ= -5.0182 YZZ= 2.9728 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -430.0129 YYYY= -380.1938 ZZZZ= -178.0711 XXXY= 120.5863 XXXZ= 0.0000 YYYX= 119.2829 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -152.1855 XXZZ= -101.4390 YYZZ= -89.2348 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 38.9176 N-N= 3.159065384912D+02 E-N=-1.330072040114D+03 KE= 3.033943340826D+02 Symmetry A' KE= 2.542687382787D+02 Symmetry A" KE= 4.912559580390D+01 Exact polarizability: 59.610 -8.543 65.368 0.000 0.000 52.336 Approx polarizability: 80.509 -13.187 101.877 0.000 0.000 72.360 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -3.8000 -0.0013 -0.0013 -0.0011 2.6853 3.9802 Low frequencies --- 91.8764 153.9677 212.1260 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A" A' A" Frequencies -- 91.8763 153.9677 212.1259 Red. masses -- 3.0659 5.3783 1.0718 Frc consts -- 0.0152 0.0751 0.0284 IR Inten -- 6.1752 8.5414 0.3755 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.05 -0.08 -0.01 0.00 0.00 0.00 -0.01 2 6 -0.11 0.11 0.07 -0.19 0.06 -0.01 0.01 -0.02 -0.01 3 1 -0.28 0.25 0.05 -0.12 0.01 0.00 -0.25 0.14 -0.01 4 1 -0.10 0.00 -0.08 -0.19 0.22 -0.01 0.01 -0.31 -0.17 5 1 -0.01 0.14 0.24 -0.34 0.01 -0.01 0.27 0.07 0.12 6 6 0.11 -0.11 0.07 -0.19 0.06 0.01 -0.01 0.02 -0.01 7 1 0.10 0.00 -0.08 -0.19 0.22 0.01 -0.01 0.31 -0.17 8 1 0.28 -0.25 0.05 -0.12 0.01 0.00 0.25 -0.14 -0.01 9 1 0.01 -0.14 0.24 -0.34 0.01 0.01 -0.27 -0.07 0.12 10 6 0.00 0.00 -0.12 0.13 0.07 0.00 0.00 0.00 0.03 11 1 0.01 0.11 -0.19 0.20 0.01 0.00 0.30 0.09 -0.15 12 1 -0.01 -0.11 -0.19 0.20 0.01 0.00 -0.30 -0.09 -0.15 13 1 0.00 0.00 -0.11 0.12 0.24 0.00 0.00 0.00 0.40 14 6 0.00 0.00 0.19 -0.08 -0.16 0.00 0.00 0.00 -0.02 15 1 -0.07 -0.15 0.31 -0.06 -0.17 0.00 0.00 -0.02 0.00 16 1 0.07 0.15 0.31 -0.06 -0.17 0.00 0.00 0.02 0.00 17 6 0.00 0.00 -0.02 -0.01 -0.13 0.00 0.00 0.00 -0.03 18 7 0.00 0.00 -0.26 0.45 0.06 0.00 0.00 0.00 0.04 4 5 6 A" A' A' Frequencies -- 284.4932 285.9126 328.0013 Red. masses -- 1.0425 1.0477 2.9703 Frc consts -- 0.0497 0.0505 0.1883 IR Inten -- 0.0882 0.0613 0.7229 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.05 0.00 2 6 0.01 0.00 0.01 0.01 -0.02 -0.01 0.11 0.12 0.08 3 1 -0.19 0.15 0.00 0.34 -0.26 0.00 0.26 0.16 -0.01 4 1 0.01 -0.22 -0.11 0.00 0.33 0.20 0.10 0.17 0.24 5 1 0.21 0.08 0.14 -0.31 -0.14 -0.22 0.06 0.10 0.09 6 6 -0.01 0.00 0.01 0.01 -0.02 0.01 0.11 0.12 -0.08 7 1 -0.01 0.22 -0.11 0.00 0.33 -0.20 0.10 0.17 -0.24 8 1 0.19 -0.15 0.00 0.34 -0.26 0.00 0.26 0.16 0.01 9 1 -0.21 -0.08 0.14 -0.31 -0.14 0.22 0.06 0.10 -0.09 10 6 0.00 0.00 0.02 0.00 -0.01 0.00 -0.23 -0.02 0.00 11 1 -0.36 -0.14 0.25 0.00 -0.01 0.00 -0.35 0.05 0.00 12 1 0.36 0.14 0.25 0.00 -0.01 0.00 -0.35 0.05 0.00 13 1 0.00 0.00 -0.43 0.00 -0.01 0.00 -0.23 -0.26 0.00 14 6 0.00 0.00 -0.04 0.00 0.02 0.00 0.00 -0.07 0.00 15 1 0.03 0.02 -0.06 -0.01 0.03 0.00 0.07 -0.11 0.00 16 1 -0.03 -0.02 -0.06 -0.01 0.03 0.00 0.07 -0.11 0.00 17 6 0.00 0.00 -0.03 0.01 0.03 0.00 -0.10 -0.15 0.00 18 7 0.00 0.00 0.01 -0.02 0.02 0.00 0.10 -0.07 0.00 7 8 9 A" A" A' Frequencies -- 352.5190 378.1185 416.9792 Red. masses -- 2.8724 2.6643 3.5635 Frc consts -- 0.2103 0.2244 0.3651 IR Inten -- 0.0361 0.0474 0.3600 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 -0.03 0.00 0.00 -0.01 -0.07 0.04 0.00 2 6 0.18 -0.09 -0.02 -0.04 0.03 -0.02 0.13 -0.09 0.01 3 1 0.19 -0.08 -0.03 -0.11 0.08 -0.02 0.19 -0.12 0.00 4 1 0.17 -0.27 0.10 -0.04 0.01 -0.09 0.13 -0.26 0.16 5 1 0.34 -0.03 -0.10 -0.03 0.04 0.05 0.29 -0.04 -0.13 6 6 -0.18 0.09 -0.02 0.04 -0.03 -0.02 0.13 -0.09 -0.01 7 1 -0.17 0.27 0.10 0.04 -0.01 -0.09 0.13 -0.26 -0.16 8 1 -0.19 0.08 -0.03 0.11 -0.08 -0.02 0.19 -0.12 0.00 9 1 -0.34 0.03 -0.10 0.03 -0.04 0.05 0.29 -0.04 0.13 10 6 0.00 0.00 -0.16 0.00 0.00 0.08 0.12 0.12 0.00 11 1 -0.08 0.09 -0.18 0.08 -0.05 0.07 0.23 0.04 0.00 12 1 0.08 -0.09 -0.18 -0.08 0.05 0.07 0.23 0.04 0.00 13 1 0.00 0.00 -0.26 0.00 0.00 0.18 0.11 0.33 0.00 14 6 0.00 0.00 0.13 0.00 0.00 -0.10 -0.16 -0.01 0.00 15 1 -0.15 0.01 0.18 0.08 0.44 -0.41 -0.09 -0.05 0.00 16 1 0.15 -0.01 0.18 -0.08 -0.44 -0.41 -0.09 -0.05 0.00 17 6 0.00 0.00 0.20 0.00 0.00 0.31 -0.32 -0.05 0.00 18 7 0.00 0.00 -0.07 0.00 0.00 -0.16 0.04 0.11 0.00 10 11 12 A' A" A' Frequencies -- 435.5062 443.2577 570.8379 Red. masses -- 2.6568 2.2931 4.0900 Frc consts -- 0.2969 0.2655 0.7852 IR Inten -- 0.9315 0.0331 1.7387 Atom AN X Y Z X Y Z X Y Z 1 7 -0.06 -0.15 0.00 0.00 0.00 -0.15 0.20 -0.05 0.00 2 6 0.01 0.06 0.18 0.08 0.14 -0.09 -0.02 0.05 -0.07 3 1 0.13 0.27 0.01 0.14 0.24 -0.18 -0.16 0.07 -0.02 4 1 0.01 0.10 0.30 0.08 0.14 0.01 -0.01 0.22 -0.31 5 1 -0.01 0.05 0.38 0.06 0.13 0.04 -0.19 -0.01 0.09 6 6 0.01 0.06 -0.18 -0.08 -0.14 -0.09 -0.02 0.05 0.07 7 1 0.01 0.10 -0.30 -0.08 -0.14 0.01 -0.01 0.22 0.31 8 1 0.13 0.27 -0.01 -0.14 -0.24 -0.18 -0.16 0.07 0.02 9 1 -0.01 0.05 -0.38 -0.06 -0.13 0.04 -0.19 -0.01 -0.09 10 6 0.12 -0.13 0.00 0.00 0.00 0.14 0.07 -0.26 0.00 11 1 0.19 -0.17 -0.01 0.06 -0.24 0.26 -0.03 -0.18 0.00 12 1 0.19 -0.17 0.01 -0.06 0.24 0.26 -0.03 -0.18 0.00 13 1 0.11 0.05 0.00 0.00 0.00 0.24 0.07 -0.41 0.00 14 6 -0.09 -0.01 0.00 0.00 0.00 0.08 0.08 0.07 0.00 15 1 -0.15 0.03 -0.01 -0.20 -0.16 0.25 0.15 0.01 0.02 16 1 -0.15 0.03 0.01 0.20 0.16 0.25 0.15 0.01 -0.02 17 6 0.04 0.08 0.00 0.00 0.00 0.03 -0.32 -0.01 0.00 18 7 -0.05 0.05 0.00 0.00 0.00 0.00 0.01 0.15 0.00 13 14 15 A' A' A" Frequencies -- 745.7626 895.2009 911.7285 Red. masses -- 4.2054 3.2352 2.6642 Frc consts -- 1.3780 1.5276 1.3048 IR Inten -- 0.2508 28.0861 19.5100 Atom AN X Y Z X Y Z X Y Z 1 7 0.05 0.02 0.00 0.25 -0.07 0.00 0.00 0.00 0.21 2 6 -0.09 -0.13 0.23 0.03 -0.04 0.05 0.07 0.11 -0.14 3 1 -0.13 -0.12 0.25 -0.13 -0.02 0.10 -0.03 -0.07 0.01 4 1 -0.09 -0.06 0.12 0.04 0.18 -0.27 0.07 0.03 -0.16 5 1 -0.13 -0.15 0.23 -0.17 -0.12 0.21 0.05 0.10 -0.21 6 6 -0.09 -0.13 -0.23 0.03 -0.04 -0.05 -0.07 -0.11 -0.14 7 1 -0.09 -0.06 -0.12 0.04 0.18 0.27 -0.07 -0.03 -0.16 8 1 -0.13 -0.12 -0.25 -0.13 -0.02 -0.10 0.03 0.07 0.01 9 1 -0.13 -0.15 -0.23 -0.17 -0.12 -0.21 -0.05 -0.10 -0.21 10 6 -0.04 0.15 0.00 -0.02 0.19 0.00 0.00 0.00 0.05 11 1 -0.04 0.15 0.00 -0.20 0.26 0.03 -0.08 0.27 -0.07 12 1 -0.04 0.15 0.00 -0.20 0.26 -0.03 0.08 -0.27 -0.07 13 1 -0.04 0.14 0.00 -0.01 -0.27 0.00 0.00 0.00 -0.08 14 6 0.28 0.11 0.00 -0.21 -0.16 0.00 0.00 0.00 0.14 15 1 0.33 0.05 0.03 -0.13 -0.14 -0.04 0.37 0.29 -0.17 16 1 0.33 0.05 -0.03 -0.13 -0.14 0.04 -0.37 -0.29 -0.17 17 6 -0.12 -0.04 0.00 0.03 0.06 0.00 0.00 0.00 -0.07 18 7 0.02 0.02 0.00 -0.04 0.06 0.00 0.00 0.00 0.01 16 17 18 A' A' A" Frequencies -- 963.2500 990.3322 1008.2919 Red. masses -- 2.9020 2.9492 1.5841 Frc consts -- 1.5865 1.7042 0.9489 IR Inten -- 14.4331 20.3292 2.1765 Atom AN X Y Z X Y Z X Y Z 1 7 0.07 0.23 0.00 0.05 -0.09 0.00 0.00 0.00 -0.09 2 6 -0.03 0.00 0.12 0.03 -0.02 -0.02 -0.05 -0.03 0.02 3 1 -0.10 -0.26 0.30 -0.05 0.10 -0.06 0.16 0.10 -0.15 4 1 -0.03 -0.13 -0.02 0.04 0.18 -0.16 -0.06 -0.11 0.28 5 1 0.09 0.05 -0.28 -0.14 -0.09 0.21 0.10 0.02 0.05 6 6 -0.03 0.00 -0.12 0.03 -0.02 0.02 0.05 0.03 0.02 7 1 -0.03 -0.13 0.02 0.04 0.18 0.16 0.06 0.11 0.28 8 1 -0.10 -0.26 -0.30 -0.05 0.10 0.06 -0.16 -0.10 -0.15 9 1 0.09 0.05 0.28 -0.14 -0.09 -0.21 -0.10 -0.02 0.05 10 6 0.11 -0.15 0.00 -0.03 0.06 0.00 0.00 0.00 -0.04 11 1 -0.12 0.02 0.00 0.10 -0.02 -0.01 0.06 -0.23 0.06 12 1 -0.12 0.02 0.00 0.10 -0.02 0.01 -0.06 0.23 0.06 13 1 0.12 -0.45 0.00 -0.03 0.23 0.00 0.00 0.00 0.11 14 6 -0.16 0.08 0.00 -0.11 0.30 0.00 0.00 0.00 0.16 15 1 -0.12 0.11 -0.03 -0.27 0.39 0.00 0.20 0.42 -0.17 16 1 -0.12 0.11 0.03 -0.27 0.39 0.00 -0.20 -0.42 -0.17 17 6 0.04 -0.04 0.00 -0.01 -0.12 0.00 0.00 0.00 -0.08 18 7 0.03 -0.08 0.00 0.07 -0.16 0.00 0.00 0.00 0.01 19 20 21 A" A" A' Frequencies -- 1078.0877 1139.5375 1140.1066 Red. masses -- 1.1927 1.3165 1.3264 Frc consts -- 0.8168 1.0072 1.0158 IR Inten -- 0.0080 0.1485 1.0250 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.05 0.00 0.05 0.00 2 6 0.00 -0.06 -0.04 -0.08 0.03 -0.03 0.05 0.01 0.04 3 1 0.08 0.27 -0.27 0.21 0.00 -0.13 -0.16 -0.09 0.19 4 1 0.00 0.15 0.09 -0.09 -0.24 0.39 0.06 0.11 -0.27 5 1 -0.08 -0.09 0.36 0.23 0.15 -0.16 -0.11 -0.05 -0.04 6 6 0.00 0.06 -0.04 0.08 -0.03 -0.03 0.05 0.01 -0.04 7 1 0.00 -0.15 0.09 0.09 0.24 0.39 0.06 0.11 0.27 8 1 -0.08 -0.27 -0.27 -0.21 0.00 -0.13 -0.16 -0.09 -0.19 9 1 0.08 0.09 0.36 -0.23 -0.15 -0.16 -0.11 -0.05 0.04 10 6 0.00 0.00 0.08 0.00 0.00 0.02 -0.10 -0.06 0.00 11 1 -0.08 0.37 -0.10 -0.02 0.09 -0.02 0.29 -0.21 -0.08 12 1 0.08 -0.37 -0.10 0.02 -0.09 -0.02 0.29 -0.21 0.08 13 1 0.00 0.00 -0.18 0.00 0.00 -0.04 -0.12 0.56 0.00 14 6 0.00 0.00 0.00 0.00 0.00 -0.07 -0.03 -0.04 0.00 15 1 0.01 0.00 0.00 0.14 -0.27 0.05 0.09 -0.09 -0.01 16 1 -0.01 0.00 0.00 -0.14 0.27 0.05 0.09 -0.09 0.01 17 6 0.00 0.00 0.00 0.00 0.00 0.05 0.02 0.01 0.00 18 7 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.01 0.00 22 23 24 A" A' A' Frequencies -- 1221.9764 1259.2518 1295.5899 Red. masses -- 1.2964 1.8139 1.9412 Frc consts -- 1.1406 1.6947 1.9198 IR Inten -- 0.0175 1.1281 0.3123 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 -0.08 0.01 0.18 0.00 0.21 -0.02 0.00 2 6 -0.03 0.04 0.04 -0.02 -0.11 -0.03 -0.10 0.02 -0.01 3 1 0.02 -0.12 0.11 0.05 0.31 -0.32 0.27 -0.06 -0.12 4 1 -0.03 -0.13 0.02 -0.02 0.24 0.13 -0.11 -0.21 0.29 5 1 0.08 0.08 -0.20 -0.01 -0.11 0.35 0.26 0.15 -0.08 6 6 0.03 -0.04 0.04 -0.02 -0.11 0.03 -0.10 0.02 0.01 7 1 0.03 0.13 0.02 -0.02 0.24 -0.13 -0.11 -0.21 -0.29 8 1 -0.02 0.12 0.11 0.05 0.31 0.32 0.27 -0.06 0.12 9 1 -0.08 -0.08 -0.20 -0.01 -0.11 -0.35 0.26 0.15 0.08 10 6 0.00 0.00 0.10 0.01 -0.05 0.00 -0.10 -0.01 0.00 11 1 -0.06 0.36 -0.08 0.03 0.00 -0.03 0.25 -0.11 -0.09 12 1 0.06 -0.36 -0.08 0.03 0.00 0.03 0.25 -0.11 0.09 13 1 0.00 0.00 -0.19 0.01 0.04 0.00 -0.10 0.31 0.00 14 6 0.00 0.00 0.01 -0.06 0.00 0.00 -0.05 0.01 0.00 15 1 -0.40 0.27 -0.02 0.21 -0.10 -0.02 0.05 0.01 -0.04 16 1 0.40 -0.27 -0.02 0.21 -0.10 0.02 0.05 0.01 0.04 17 6 0.00 0.00 -0.04 0.02 0.01 0.00 0.00 0.00 0.00 18 7 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 25 26 27 A" A' A" Frequencies -- 1332.8162 1395.0283 1453.9225 Red. masses -- 1.4936 1.3777 1.1410 Frc consts -- 1.5632 1.5797 1.4211 IR Inten -- 3.3703 7.7897 8.3763 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.16 0.03 0.07 0.00 0.00 0.00 -0.04 2 6 -0.01 -0.01 -0.06 0.00 -0.02 -0.01 0.03 0.04 -0.05 3 1 0.03 0.02 -0.09 -0.04 0.02 -0.01 -0.20 -0.26 0.23 4 1 -0.02 0.03 0.16 0.00 0.05 0.07 0.01 -0.23 0.33 5 1 0.06 0.02 0.14 0.00 -0.02 0.08 -0.23 -0.07 0.33 6 6 0.01 0.01 -0.06 0.00 -0.02 0.01 -0.03 -0.04 -0.05 7 1 0.02 -0.03 0.16 0.00 0.05 -0.07 -0.01 0.23 0.33 8 1 -0.03 -0.02 -0.09 -0.04 0.02 0.01 0.20 0.26 0.23 9 1 -0.06 -0.02 0.14 0.00 -0.02 -0.08 0.23 0.07 0.33 10 6 0.00 0.00 -0.07 -0.01 -0.04 0.00 0.00 0.00 0.01 11 1 -0.03 -0.19 0.06 0.01 0.10 -0.08 0.01 0.02 -0.01 12 1 0.03 0.19 0.06 0.01 0.10 0.08 -0.01 -0.02 -0.01 13 1 0.00 0.00 0.23 -0.02 0.20 0.00 0.00 0.00 -0.04 14 6 0.00 0.00 -0.04 0.11 -0.11 0.00 0.00 0.00 0.00 15 1 -0.56 0.21 0.02 -0.60 0.28 0.01 0.04 -0.01 0.00 16 1 0.56 -0.21 0.02 -0.60 0.28 -0.01 -0.04 0.01 0.00 17 6 0.00 0.00 -0.03 -0.02 -0.01 0.00 0.00 0.00 0.00 18 7 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 28 29 30 A' A' A" Frequencies -- 1455.0122 1475.3901 1484.7946 Red. masses -- 1.1435 1.0918 1.0426 Frc consts -- 1.4264 1.4002 1.3543 IR Inten -- 8.4750 2.7325 0.1911 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 -0.04 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 2 6 -0.02 -0.01 0.04 0.01 0.00 -0.01 -0.01 0.03 0.02 3 1 0.14 0.14 -0.13 -0.14 0.01 0.05 0.33 -0.05 -0.09 4 1 -0.01 0.09 -0.23 0.00 0.03 0.15 0.00 -0.33 -0.26 5 1 0.12 0.04 -0.23 -0.01 0.00 -0.03 -0.21 -0.06 0.13 6 6 -0.02 -0.01 -0.04 0.01 0.00 0.01 0.01 -0.03 0.02 7 1 -0.01 0.09 0.23 0.00 0.03 -0.15 0.00 0.33 -0.26 8 1 0.14 0.14 0.13 -0.14 0.01 -0.05 -0.33 0.05 -0.09 9 1 0.12 0.04 0.23 -0.01 0.00 0.03 0.21 0.06 0.13 10 6 0.03 -0.07 0.00 -0.01 -0.03 0.00 0.00 0.00 -0.03 11 1 -0.24 0.36 -0.12 0.08 0.20 -0.16 -0.24 0.08 0.03 12 1 -0.24 0.36 0.12 0.08 0.20 0.16 0.24 -0.08 0.03 13 1 0.01 0.45 0.00 -0.01 -0.01 0.00 0.00 0.00 0.37 14 6 -0.01 0.00 0.00 0.01 0.08 0.00 0.00 0.00 0.00 15 1 0.07 0.00 -0.03 -0.19 -0.44 0.38 0.01 0.00 0.00 16 1 0.07 0.00 0.03 -0.19 -0.44 -0.38 -0.01 0.00 0.00 17 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 18 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 32 33 A' A" A' Frequencies -- 1495.3104 1496.0267 1502.5102 Red. masses -- 1.0595 1.0397 1.1352 Frc consts -- 1.3958 1.3711 1.5100 IR Inten -- 3.3209 0.3387 2.5522 Atom AN X Y Z X Y Z X Y Z 1 7 0.01 0.01 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 2 6 -0.01 0.01 -0.03 -0.03 0.00 -0.01 -0.02 -0.04 0.04 3 1 0.04 -0.25 0.12 0.25 -0.34 0.09 0.07 0.12 -0.09 4 1 -0.01 0.06 0.03 -0.02 0.15 -0.21 -0.01 0.30 -0.19 5 1 0.13 0.06 0.26 0.29 0.11 0.34 0.29 0.09 -0.22 6 6 -0.01 0.01 0.03 0.03 0.00 -0.01 -0.02 -0.04 -0.04 7 1 -0.01 0.06 -0.03 0.02 -0.15 -0.21 -0.01 0.30 0.19 8 1 0.04 -0.25 -0.12 -0.25 0.34 0.09 0.07 0.12 0.09 9 1 0.13 0.06 -0.26 -0.29 -0.11 0.34 0.29 0.09 0.22 10 6 0.05 -0.01 0.00 0.00 0.00 0.01 -0.01 0.06 0.00 11 1 -0.36 -0.16 0.24 0.13 -0.05 -0.02 0.05 -0.30 0.17 12 1 -0.36 -0.16 -0.24 -0.13 0.05 -0.02 0.05 -0.30 -0.17 13 1 0.02 0.42 0.00 0.00 0.00 -0.19 -0.01 -0.19 0.00 14 6 0.00 0.02 0.00 0.00 0.00 0.00 0.03 0.01 0.00 15 1 -0.04 -0.12 0.09 0.02 -0.01 0.00 -0.16 -0.10 0.13 16 1 -0.04 -0.12 -0.09 -0.02 0.01 0.00 -0.16 -0.10 -0.13 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 35 36 A" A' A' Frequencies -- 1519.2133 1520.5272 1532.4508 Red. masses -- 1.0526 1.0569 1.0567 Frc consts -- 1.4314 1.4397 1.4621 IR Inten -- 34.4914 46.6751 60.6969 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.04 -0.01 0.04 0.00 0.05 0.01 0.00 2 6 0.01 0.01 0.01 -0.01 0.02 0.02 0.02 0.00 0.02 3 1 0.14 0.10 -0.11 0.39 -0.02 -0.13 -0.14 0.29 -0.11 4 1 0.01 -0.25 -0.10 0.00 -0.31 -0.33 0.00 -0.20 0.16 5 1 -0.22 -0.07 -0.02 -0.20 -0.06 0.15 -0.27 -0.10 -0.27 6 6 -0.01 -0.01 0.01 -0.01 0.02 -0.02 0.02 0.00 -0.02 7 1 -0.01 0.25 -0.10 0.00 -0.31 0.33 0.00 -0.20 -0.16 8 1 -0.14 -0.10 -0.11 0.39 -0.02 0.13 -0.14 0.29 0.11 9 1 0.22 0.07 -0.02 -0.20 -0.06 -0.15 -0.27 -0.10 0.27 10 6 0.00 0.00 0.03 0.00 0.00 0.00 0.02 0.01 0.00 11 1 0.38 -0.17 -0.04 0.03 -0.05 0.02 -0.20 -0.20 0.20 12 1 -0.38 0.17 -0.04 0.03 -0.05 -0.02 -0.20 -0.20 -0.20 13 1 0.00 0.00 -0.55 0.00 -0.06 0.00 0.00 0.24 0.00 14 6 0.00 0.00 -0.01 0.02 0.01 0.00 0.00 0.01 0.00 15 1 -0.06 0.02 0.00 -0.12 -0.13 0.13 -0.04 -0.04 0.04 16 1 0.06 -0.02 0.00 -0.12 -0.13 -0.13 -0.04 -0.04 -0.04 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A' A' A' Frequencies -- 2384.6203 3086.9623 3089.1709 Red. masses -- 12.6092 1.0429 1.0421 Frc consts -- 42.2451 5.8555 5.8592 IR Inten -- 7.6502 0.7290 0.0792 Atom AN X Y Z X Y Z X Y Z 1 7 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.02 3 1 0.00 0.00 0.00 0.02 0.03 0.04 -0.09 -0.13 -0.21 4 1 0.00 0.00 0.00 -0.05 0.00 0.00 0.23 0.00 0.01 5 1 0.00 0.00 0.00 0.02 -0.04 0.00 -0.08 0.21 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.02 7 1 0.00 0.00 0.00 -0.05 0.00 0.00 0.23 0.00 -0.01 8 1 0.00 0.00 0.00 0.02 0.03 -0.04 -0.09 -0.13 0.21 9 1 0.00 0.00 0.00 0.02 -0.04 0.00 -0.08 0.21 0.00 10 6 0.00 0.00 0.00 -0.01 0.03 0.00 0.01 -0.02 0.00 11 1 0.00 0.00 0.00 -0.15 -0.20 -0.37 0.10 0.13 0.24 12 1 0.00 0.00 0.00 -0.15 -0.20 0.37 0.10 0.13 -0.24 13 1 0.00 0.00 0.00 0.40 0.01 0.00 -0.28 -0.01 0.00 14 6 -0.04 0.09 0.00 -0.02 -0.04 0.00 -0.02 -0.04 0.00 15 1 -0.01 0.06 -0.01 0.13 0.23 0.38 0.13 0.23 0.38 16 1 -0.01 0.06 0.01 0.13 0.23 -0.38 0.13 0.23 -0.38 17 6 0.30 -0.74 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 7 -0.22 0.54 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A" A' A" Frequencies -- 3089.7381 3096.2743 3144.2576 Red. masses -- 1.0302 1.0358 1.1090 Frc consts -- 5.7943 5.8509 6.4597 IR Inten -- 0.4449 0.3141 2.1373 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.01 0.01 -0.03 -0.01 -0.01 0.02 0.00 0.00 0.00 3 1 0.15 0.21 0.34 -0.12 -0.17 -0.28 0.00 0.01 0.01 4 1 -0.40 0.00 -0.01 0.32 0.00 0.01 0.02 0.00 0.00 5 1 0.14 -0.37 -0.01 -0.11 0.30 0.00 0.00 0.01 0.00 6 6 -0.01 -0.01 -0.03 -0.01 -0.01 -0.02 0.00 0.00 0.00 7 1 0.40 0.00 -0.01 0.32 0.00 -0.01 -0.02 0.00 0.00 8 1 -0.15 -0.21 0.34 -0.12 -0.17 0.28 0.00 -0.01 0.01 9 1 -0.14 0.37 -0.01 -0.11 0.30 0.00 0.00 -0.01 0.00 10 6 0.00 0.00 0.00 -0.01 0.02 0.00 0.00 0.00 0.00 11 1 0.00 0.00 -0.01 -0.09 -0.12 -0.23 0.01 0.01 0.02 12 1 0.00 0.00 -0.01 -0.09 -0.12 0.23 -0.01 -0.01 0.02 13 1 0.00 0.00 0.00 0.25 0.01 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.01 0.02 0.00 0.00 0.00 0.10 15 1 0.00 -0.01 -0.01 -0.07 -0.13 -0.21 -0.20 -0.36 -0.57 16 1 0.00 0.01 -0.01 -0.07 -0.13 0.21 0.20 0.36 -0.57 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A" A' A" Frequencies -- 3188.9582 3191.8828 3192.4260 Red. masses -- 1.1093 1.1098 1.1092 Frc consts -- 6.6468 6.6620 6.6604 IR Inten -- 0.0063 0.0778 0.1580 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.02 -0.02 -0.02 0.04 0.03 0.03 -0.04 -0.03 -0.03 3 1 0.10 0.14 0.23 -0.13 -0.20 -0.32 0.15 0.23 0.37 4 1 0.21 -0.01 0.00 -0.33 0.01 -0.01 0.36 -0.01 0.01 5 1 -0.04 0.11 0.00 0.05 -0.11 0.00 -0.05 0.12 0.00 6 6 0.02 0.02 -0.02 0.04 0.03 -0.03 0.04 0.03 -0.03 7 1 -0.21 0.01 0.00 -0.33 0.01 0.01 -0.36 0.01 0.01 8 1 -0.10 -0.14 0.23 -0.13 -0.20 0.32 -0.15 -0.23 0.37 9 1 0.04 -0.11 0.00 0.05 -0.11 0.00 0.05 -0.12 0.00 10 6 0.00 0.00 0.08 -0.06 -0.02 0.00 0.00 0.00 -0.05 11 1 -0.21 -0.27 -0.49 0.08 0.11 0.21 0.13 0.17 0.31 12 1 0.21 0.27 -0.49 0.08 0.11 -0.21 -0.13 -0.17 0.31 13 1 0.00 0.00 0.01 0.56 0.02 0.00 0.00 0.00 -0.01 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 -0.01 -0.01 0.00 0.00 0.00 0.01 0.02 0.03 16 1 0.00 0.01 -0.01 0.00 0.00 0.00 -0.01 -0.02 0.03 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A' A" A' Frequencies -- 3196.1060 3197.3363 3201.3093 Red. masses -- 1.1088 1.1099 1.1092 Frc consts -- 6.6733 6.6850 6.6978 IR Inten -- 0.0378 0.0016 0.3439 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.02 -0.04 -0.03 0.05 -0.05 -0.01 0.05 -0.04 0.00 3 1 0.13 0.19 0.30 0.05 0.06 0.11 0.03 0.02 0.04 4 1 0.18 -0.01 0.00 -0.40 0.00 -0.02 -0.45 0.00 -0.02 5 1 -0.09 0.24 0.00 -0.19 0.53 0.01 -0.18 0.49 0.01 6 6 -0.02 -0.04 0.03 -0.05 0.05 -0.01 0.05 -0.04 0.00 7 1 0.18 -0.01 0.00 0.40 0.00 -0.02 -0.45 0.00 0.02 8 1 0.13 0.19 -0.30 -0.05 -0.06 0.11 0.03 0.02 -0.04 9 1 -0.09 0.24 0.00 0.19 -0.53 0.01 -0.18 0.49 -0.01 10 6 -0.07 -0.02 0.00 0.00 0.00 0.00 0.02 0.01 0.00 11 1 0.09 0.12 0.23 0.01 0.01 0.02 -0.02 -0.03 -0.06 12 1 0.09 0.12 -0.23 -0.01 -0.01 0.02 -0.02 -0.03 0.06 13 1 0.60 0.02 0.00 0.00 0.00 0.00 -0.18 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 7 and mass 14.00307 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 7 and mass 14.00307 Molecular mass: 99.09222 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 403.147801027.504541037.37922 X 0.76243 0.64707 0.00000 Y -0.64707 0.76243 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21484 0.08430 0.08349 Rotational constants (GHZ): 4.47662 1.75643 1.73971 Zero-point vibrational energy 426616.8 (Joules/Mol) 101.96386 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 132.19 221.52 305.20 409.32 411.36 (Kelvin) 471.92 507.20 544.03 599.94 626.60 637.75 821.31 1072.98 1287.99 1311.77 1385.90 1424.87 1450.71 1551.13 1639.54 1640.36 1758.15 1811.78 1864.06 1917.62 2007.13 2091.87 2093.44 2122.75 2136.29 2151.42 2152.45 2161.77 2185.81 2187.70 2204.85 3430.93 4441.44 4444.62 4445.44 4454.84 4523.88 4588.19 4592.40 4593.18 4598.48 4600.25 4605.96 Zero-point correction= 0.162490 (Hartree/Particle) Thermal correction to Energy= 0.170718 Thermal correction to Enthalpy= 0.171662 Thermal correction to Gibbs Free Energy= 0.130651 Sum of electronic and zero-point Energies= -306.231272 Sum of electronic and thermal Energies= -306.223045 Sum of electronic and thermal Enthalpies= -306.222100 Sum of electronic and thermal Free Energies= -306.263112 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 107.127 30.271 86.315 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.691 Rotational 0.889 2.981 27.554 Vibrational 105.349 24.309 19.070 Vibration 1 0.602 1.955 3.620 Vibration 2 0.619 1.898 2.623 Vibration 3 0.643 1.822 2.025 Vibration 4 0.683 1.702 1.507 Vibration 5 0.684 1.700 1.498 Vibration 6 0.711 1.620 1.270 Vibration 7 0.729 1.570 1.155 Vibration 8 0.748 1.517 1.047 Vibration 9 0.780 1.433 0.902 Vibration 10 0.796 1.393 0.841 Vibration 11 0.803 1.376 0.816 Vibration 12 0.927 1.094 0.503 Q Log10(Q) Ln(Q) Total Bot 0.803626D-60 -60.094946 -138.373726 Total V=0 0.441561D+15 14.644991 33.721338 Vib (Bot) 0.883284D-73 -73.053900 -168.212820 Vib (Bot) 1 0.223711D+01 0.349687 0.805184 Vib (Bot) 2 0.131543D+01 0.119068 0.274165 Vib (Bot) 3 0.935512D+00 -0.028951 -0.066661 Vib (Bot) 4 0.674193D+00 -0.171216 -0.394239 Vib (Bot) 5 0.670335D+00 -0.173708 -0.399978 Vib (Bot) 6 0.570350D+00 -0.243859 -0.561506 Vib (Bot) 7 0.522517D+00 -0.281899 -0.649097 Vib (Bot) 8 0.478800D+00 -0.319846 -0.736472 Vib (Bot) 9 0.422069D+00 -0.374617 -0.862587 Vib (Bot) 10 0.398359D+00 -0.399725 -0.920402 Vib (Bot) 11 0.388988D+00 -0.410063 -0.944206 Vib (Bot) 12 0.269390D+00 -0.569619 -1.311595 Vib (V=0) 0.485330D+02 1.686037 3.882245 Vib (V=0) 1 0.279230D+01 0.445963 1.026867 Vib (V=0) 2 0.190725D+01 0.280408 0.645664 Vib (V=0) 3 0.156075D+01 0.193332 0.445164 Vib (V=0) 4 0.133937D+01 0.126899 0.292197 Vib (V=0) 5 0.133627D+01 0.125894 0.289883 Vib (V=0) 6 0.125848D+01 0.099848 0.229908 Vib (V=0) 7 0.122320D+01 0.087499 0.201474 Vib (V=0) 8 0.119228D+01 0.076378 0.175866 Vib (V=0) 9 0.115433D+01 0.062328 0.143516 Vib (V=0) 10 0.113929D+01 0.056634 0.130404 Vib (V=0) 11 0.113349D+01 0.054418 0.125303 Vib (V=0) 12 0.106795D+01 0.028552 0.065744 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.387717D+08 7.588515 17.473201 Rotational 0.234660D+06 5.370439 12.365893 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000007635 -0.000001498 0.000000000 2 6 -0.000000596 -0.000001057 -0.000001515 3 1 0.000000316 -0.000000055 0.000000577 4 1 0.000000307 0.000000261 0.000000188 5 1 -0.000000127 -0.000000470 -0.000000165 6 6 -0.000000596 -0.000001057 0.000001515 7 1 0.000000307 0.000000261 -0.000000188 8 1 0.000000316 -0.000000055 -0.000000577 9 1 -0.000000127 -0.000000470 0.000000165 10 6 -0.000000846 0.000005131 0.000000000 11 1 0.000000466 0.000000271 0.000000143 12 1 0.000000466 0.000000271 -0.000000143 13 1 0.000001316 -0.000000835 0.000000000 14 6 -0.000009751 0.000000457 0.000000000 15 1 0.000001059 0.000000080 -0.000000241 16 1 0.000001059 0.000000080 0.000000241 17 6 -0.000001262 -0.000000957 0.000000000 18 7 0.000000054 -0.000000358 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009751 RMS 0.000001926 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000008548 RMS 0.000001154 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00174 0.00379 0.00386 0.00536 0.04761 Eigenvalues --- 0.04800 0.04844 0.04847 0.04913 0.04923 Eigenvalues --- 0.05084 0.05121 0.05283 0.05438 0.05661 Eigenvalues --- 0.06707 0.08009 0.12448 0.12491 0.12624 Eigenvalues --- 0.13707 0.13962 0.14454 0.16712 0.16924 Eigenvalues --- 0.17314 0.18160 0.18196 0.19661 0.19875 Eigenvalues --- 0.23024 0.28615 0.28757 0.29213 0.32433 Eigenvalues --- 0.34153 0.34452 0.35042 0.35132 0.35164 Eigenvalues --- 0.35223 0.35268 0.35379 0.35666 0.35688 Eigenvalues --- 0.35787 0.37180 1.27471 Angle between quadratic step and forces= 47.25 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000981 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.13D-11 for atom 18. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86088 0.00000 0.00000 -0.00001 -0.00001 2.86087 R2 2.86088 0.00000 0.00000 -0.00001 -0.00001 2.86087 R3 2.85653 0.00000 0.00000 -0.00002 -0.00002 2.85651 R4 2.88439 0.00001 0.00000 0.00004 0.00004 2.88443 R5 2.06067 0.00000 0.00000 0.00000 0.00000 2.06067 R6 2.05929 0.00000 0.00000 0.00000 0.00000 2.05929 R7 2.05918 0.00000 0.00000 0.00000 0.00000 2.05918 R8 2.05929 0.00000 0.00000 0.00000 0.00000 2.05929 R9 2.06067 0.00000 0.00000 0.00000 0.00000 2.06067 R10 2.05918 0.00000 0.00000 0.00000 0.00000 2.05918 R11 2.06051 0.00000 0.00000 0.00000 0.00000 2.06051 R12 2.06051 0.00000 0.00000 0.00000 0.00000 2.06051 R13 2.05924 0.00000 0.00000 0.00000 0.00000 2.05925 R14 2.06648 0.00000 0.00000 0.00000 0.00000 2.06648 R15 2.06648 0.00000 0.00000 0.00000 0.00000 2.06648 R16 2.75881 0.00000 0.00000 -0.00001 -0.00001 2.75880 R17 2.19135 0.00000 0.00000 0.00000 0.00000 2.19135 A1 1.91371 0.00000 0.00000 0.00000 0.00000 1.91371 A2 1.91114 0.00000 0.00000 0.00000 0.00000 1.91114 A3 1.92161 0.00000 0.00000 0.00000 0.00000 1.92161 A4 1.91114 0.00000 0.00000 0.00000 0.00000 1.91114 A5 1.92161 0.00000 0.00000 0.00000 0.00000 1.92161 A6 1.88436 0.00000 0.00000 0.00000 0.00000 1.88436 A7 1.89983 0.00000 0.00000 0.00001 0.00001 1.89984 A8 1.88998 0.00000 0.00000 0.00000 0.00000 1.88998 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 1.92480 0.00000 0.00000 0.00000 0.00000 1.92480 A12 1.92413 0.00000 0.00000 0.00000 0.00000 1.92413 A13 1.88998 0.00000 0.00000 0.00000 0.00000 1.88998 A14 1.89983 0.00000 0.00000 0.00001 0.00001 1.89984 A15 1.90288 0.00000 0.00000 0.00000 0.00000 1.90288 A16 1.92159 0.00000 0.00000 0.00000 0.00000 1.92159 A17 1.92413 0.00000 0.00000 0.00000 0.00000 1.92413 A18 1.92480 0.00000 0.00000 0.00000 0.00000 1.92480 A19 1.90357 0.00000 0.00000 0.00000 0.00000 1.90357 A20 1.90357 0.00000 0.00000 0.00000 0.00000 1.90357 A21 1.89295 0.00000 0.00000 0.00001 0.00001 1.89296 A22 1.92552 0.00000 0.00000 0.00000 0.00000 1.92552 A23 1.91889 0.00000 0.00000 -0.00001 -0.00001 1.91888 A24 1.91889 0.00000 0.00000 -0.00001 -0.00001 1.91888 A25 1.88105 0.00000 0.00000 -0.00001 -0.00001 1.88103 A26 1.88105 0.00000 0.00000 -0.00001 -0.00001 1.88103 A27 1.94994 0.00000 0.00000 0.00000 0.00000 1.94993 A28 1.89769 0.00000 0.00000 0.00001 0.00001 1.89770 A29 1.92622 0.00000 0.00000 0.00001 0.00001 1.92623 A30 1.92622 0.00000 0.00000 0.00001 0.00001 1.92623 A31 3.12401 0.00000 0.00000 -0.00001 -0.00001 3.12400 A32 3.13169 0.00000 0.00000 -0.00001 -0.00001 3.13168 D1 -3.13087 0.00000 0.00000 0.00002 0.00002 -3.13085 D2 -1.04190 0.00000 0.00000 0.00001 0.00001 -1.04189 D3 1.05187 0.00000 0.00000 0.00001 0.00001 1.05189 D4 -1.03364 0.00000 0.00000 0.00001 0.00001 -1.03362 D5 1.05532 0.00000 0.00000 0.00001 0.00001 1.05534 D6 -3.13408 0.00000 0.00000 0.00001 0.00001 -3.13407 D7 1.03558 0.00000 0.00000 0.00001 0.00001 1.03559 D8 3.12454 0.00000 0.00000 0.00001 0.00001 3.12455 D9 -1.06486 0.00000 0.00000 0.00001 0.00001 -1.06485 D10 1.04190 0.00000 0.00000 -0.00001 -0.00001 1.04189 D11 3.13087 0.00000 0.00000 -0.00002 -0.00002 3.13085 D12 -1.05187 0.00000 0.00000 -0.00001 -0.00001 -1.05189 D13 -1.05532 0.00000 0.00000 -0.00001 -0.00001 -1.05534 D14 1.03364 0.00000 0.00000 -0.00001 -0.00001 1.03362 D15 3.13408 0.00000 0.00000 -0.00001 -0.00001 3.13407 D16 -3.12454 0.00000 0.00000 -0.00001 -0.00001 -3.12455 D17 -1.03558 0.00000 0.00000 -0.00001 -0.00001 -1.03559 D18 1.06486 0.00000 0.00000 -0.00001 -0.00001 1.06485 D19 1.04020 0.00000 0.00000 0.00000 0.00000 1.04020 D20 -3.13900 0.00000 0.00000 0.00000 0.00000 -3.13900 D21 -1.04940 0.00000 0.00000 0.00000 0.00000 -1.04940 D22 3.13900 0.00000 0.00000 0.00000 0.00000 3.13900 D23 -1.04020 0.00000 0.00000 0.00000 0.00000 -1.04020 D24 1.04940 0.00000 0.00000 0.00000 0.00000 1.04940 D25 -1.05199 0.00000 0.00000 0.00000 0.00000 -1.05199 D26 1.05199 0.00000 0.00000 0.00000 0.00000 1.05199 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 -1.06294 0.00000 0.00000 0.00000 0.00000 -1.06294 D29 -3.10823 0.00000 0.00000 0.00000 0.00000 -3.10823 D30 1.05601 0.00000 0.00000 0.00000 0.00000 1.05601 D31 3.10823 0.00000 0.00000 0.00000 0.00000 3.10823 D32 1.06294 0.00000 0.00000 0.00000 0.00000 1.06294 D33 -1.05601 0.00000 0.00000 0.00000 0.00000 -1.05601 D34 1.02265 0.00000 0.00000 0.00000 0.00000 1.02265 D35 -1.02265 0.00000 0.00000 0.00000 0.00000 -1.02265 D36 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000009 0.000015 YES RMS Force 0.000001 0.000010 YES Maximum Displacement 0.000036 0.000060 YES RMS Displacement 0.000010 0.000040 YES Predicted change in Energy=-2.961245D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5139 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5139 -DE/DX = 0.0 ! ! R3 R(1,10) 1.5116 -DE/DX = 0.0 ! ! R4 R(1,14) 1.5264 -DE/DX = 0.0 ! ! R5 R(2,3) 1.0905 -DE/DX = 0.0 ! ! R6 R(2,4) 1.0897 -DE/DX = 0.0 ! ! R7 R(2,5) 1.0897 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0897 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0905 -DE/DX = 0.0 ! ! R10 R(6,9) 1.0897 -DE/DX = 0.0 ! ! R11 R(10,11) 1.0904 -DE/DX = 0.0 ! ! R12 R(10,12) 1.0904 -DE/DX = 0.0 ! ! R13 R(10,13) 1.0897 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0935 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0935 -DE/DX = 0.0 ! ! R16 R(14,17) 1.4599 -DE/DX = 0.0 ! ! R17 R(17,18) 1.1596 -DE/DX = 0.0 ! ! A1 A(2,1,6) 109.6476 -DE/DX = 0.0 ! ! A2 A(2,1,10) 109.5005 -DE/DX = 0.0 ! ! A3 A(2,1,14) 110.1001 -DE/DX = 0.0 ! ! A4 A(6,1,10) 109.5005 -DE/DX = 0.0 ! ! A5 A(6,1,14) 110.1001 -DE/DX = 0.0 ! ! A6 A(10,1,14) 107.9662 -DE/DX = 0.0 ! ! A7 A(1,2,3) 108.8524 -DE/DX = 0.0 ! ! A8 A(1,2,4) 108.2878 -DE/DX = 0.0 ! ! A9 A(1,2,5) 109.0269 -DE/DX = 0.0 ! ! A10 A(3,2,4) 110.0992 -DE/DX = 0.0 ! ! A11 A(3,2,5) 110.2832 -DE/DX = 0.0 ! ! A12 A(4,2,5) 110.2446 -DE/DX = 0.0 ! ! A13 A(1,6,7) 108.2878 -DE/DX = 0.0 ! ! A14 A(1,6,8) 108.8524 -DE/DX = 0.0 ! ! A15 A(1,6,9) 109.0269 -DE/DX = 0.0 ! ! A16 A(7,6,8) 110.0992 -DE/DX = 0.0 ! ! A17 A(7,6,9) 110.2446 -DE/DX = 0.0 ! ! A18 A(8,6,9) 110.2832 -DE/DX = 0.0 ! ! A19 A(1,10,11) 109.0666 -DE/DX = 0.0 ! ! A20 A(1,10,12) 109.0666 -DE/DX = 0.0 ! ! A21 A(1,10,13) 108.4581 -DE/DX = 0.0 ! ! A22 A(11,10,12) 110.324 -DE/DX = 0.0 ! ! A23 A(11,10,13) 109.9443 -DE/DX = 0.0 ! ! A24 A(12,10,13) 109.9443 -DE/DX = 0.0 ! ! A25 A(1,14,15) 107.7761 -DE/DX = 0.0 ! ! A26 A(1,14,16) 107.7761 -DE/DX = 0.0 ! ! A27 A(1,14,17) 111.7231 -DE/DX = 0.0 ! ! A28 A(15,14,16) 108.7296 -DE/DX = 0.0 ! ! A29 A(15,14,17) 110.3645 -DE/DX = 0.0 ! ! A30 A(16,14,17) 110.3645 -DE/DX = 0.0 ! ! A31 L(14,17,18,5,-1) 178.9927 -DE/DX = 0.0 ! ! A32 L(14,17,18,5,-2) 179.4327 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -179.3854 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) -59.6967 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) 60.2679 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) -59.2231 -DE/DX = 0.0 ! ! D5 D(10,1,2,4) 60.4656 -DE/DX = 0.0 ! ! D6 D(10,1,2,5) -179.5698 -DE/DX = 0.0 ! ! D7 D(14,1,2,3) 59.3344 -DE/DX = 0.0 ! ! D8 D(14,1,2,4) 179.0231 -DE/DX = 0.0 ! ! D9 D(14,1,2,5) -61.0122 -DE/DX = 0.0 ! ! D10 D(2,1,6,7) 59.6967 -DE/DX = 0.0 ! ! D11 D(2,1,6,8) 179.3854 -DE/DX = 0.0 ! ! D12 D(2,1,6,9) -60.2679 -DE/DX = 0.0 ! ! D13 D(10,1,6,7) -60.4656 -DE/DX = 0.0 ! ! D14 D(10,1,6,8) 59.2231 -DE/DX = 0.0 ! ! D15 D(10,1,6,9) 179.5698 -DE/DX = 0.0 ! ! D16 D(14,1,6,7) -179.0231 -DE/DX = 0.0 ! ! D17 D(14,1,6,8) -59.3344 -DE/DX = 0.0 ! ! D18 D(14,1,6,9) 61.0122 -DE/DX = 0.0 ! ! D19 D(2,1,10,11) 59.5993 -DE/DX = 0.0 ! ! D20 D(2,1,10,12) -179.8514 -DE/DX = 0.0 ! ! D21 D(2,1,10,13) -60.1261 -DE/DX = 0.0 ! ! D22 D(6,1,10,11) 179.8514 -DE/DX = 0.0 ! ! D23 D(6,1,10,12) -59.5993 -DE/DX = 0.0 ! ! D24 D(6,1,10,13) 60.1261 -DE/DX = 0.0 ! ! D25 D(14,1,10,11) -60.2746 -DE/DX = 0.0 ! ! D26 D(14,1,10,12) 60.2746 -DE/DX = 0.0 ! ! D27 D(14,1,10,13) 180.0 -DE/DX = 0.0 ! ! D28 D(2,1,14,15) -60.9018 -DE/DX = 0.0 ! ! D29 D(2,1,14,16) -178.0887 -DE/DX = 0.0 ! ! D30 D(2,1,14,17) 60.5047 -DE/DX = 0.0 ! ! D31 D(6,1,14,15) 178.0887 -DE/DX = 0.0 ! ! D32 D(6,1,14,16) 60.9018 -DE/DX = 0.0 ! ! D33 D(6,1,14,17) -60.5047 -DE/DX = 0.0 ! ! D34 D(10,1,14,15) 58.5934 -DE/DX = 0.0 ! ! D35 D(10,1,14,16) -58.5934 -DE/DX = 0.0 ! ! 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POINCARE Job cpu time: 0 days 0 hours 15 minutes 44.7 seconds. File lengths (MBytes): RWF= 43 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Mon Jan 21 18:56:26 2013.