Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3312. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 16-Dec-2014 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\jls12\3rd Yr Labs\3rdyearlab\Project\Onium\JLS_NCH34_O PT.chk Default route: MaxDisk=10GB ---------------------------------------------------------------- # opt b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine ---------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------ NCH34 Optimisation ------------------ Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C -0.61121 0.63469 0. H -0.96788 0.1286 0.87267 H -0.96786 1.6435 0.00196 H -0.96788 0.13199 -0.87463 C 1.44211 -0.81726 0. H 1.08513 -1.32176 -0.87346 H 2.51211 -0.81727 -0.00038 H 1.08574 -1.32155 0.87384 C 1.44213 1.36063 1.2574 H 2.51213 1.3604 1.25753 H 1.08569 2.36951 1.25728 H 1.08525 0.85638 2.13106 C 1.44213 1.36063 -1.2574 H 1.08532 2.36938 -1.2575 H 2.51213 1.36079 -1.25731 H 1.08562 0.85612 -2.13106 N 0.92879 0.63467 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.07 estimate D2E/DX2 ! ! R4 R(1,17) 1.54 estimate D2E/DX2 ! ! R5 R(5,6) 1.07 estimate D2E/DX2 ! ! R6 R(5,7) 1.07 estimate D2E/DX2 ! ! R7 R(5,8) 1.07 estimate D2E/DX2 ! ! R8 R(5,17) 1.54 estimate D2E/DX2 ! ! R9 R(9,10) 1.07 estimate D2E/DX2 ! ! R10 R(9,11) 1.07 estimate D2E/DX2 ! ! R11 R(9,12) 1.07 estimate D2E/DX2 ! ! R12 R(9,17) 1.54 estimate D2E/DX2 ! ! R13 R(13,14) 1.07 estimate D2E/DX2 ! ! R14 R(13,15) 1.07 estimate D2E/DX2 ! ! R15 R(13,16) 1.07 estimate D2E/DX2 ! ! R16 R(13,17) 1.54 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.4713 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,17) 109.4712 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.4712 estimate D2E/DX2 ! ! A5 A(3,1,17) 109.4712 estimate D2E/DX2 ! ! A6 A(4,1,17) 109.4712 estimate D2E/DX2 ! ! A7 A(6,5,7) 109.4713 estimate D2E/DX2 ! ! A8 A(6,5,8) 109.4712 estimate D2E/DX2 ! ! A9 A(6,5,17) 109.4712 estimate D2E/DX2 ! ! A10 A(7,5,8) 109.4712 estimate D2E/DX2 ! ! A11 A(7,5,17) 109.4712 estimate D2E/DX2 ! ! A12 A(8,5,17) 109.4712 estimate D2E/DX2 ! ! A13 A(10,9,11) 109.4713 estimate D2E/DX2 ! ! A14 A(10,9,12) 109.4712 estimate D2E/DX2 ! ! A15 A(10,9,17) 109.4712 estimate D2E/DX2 ! ! A16 A(11,9,12) 109.4712 estimate D2E/DX2 ! ! A17 A(11,9,17) 109.4712 estimate D2E/DX2 ! ! A18 A(12,9,17) 109.4712 estimate D2E/DX2 ! ! A19 A(14,13,15) 109.4713 estimate D2E/DX2 ! ! A20 A(14,13,16) 109.4712 estimate D2E/DX2 ! ! A21 A(14,13,17) 109.4712 estimate D2E/DX2 ! ! A22 A(15,13,16) 109.4712 estimate D2E/DX2 ! ! A23 A(15,13,17) 109.4712 estimate D2E/DX2 ! ! A24 A(16,13,17) 109.4712 estimate D2E/DX2 ! ! A25 A(1,17,5) 109.4712 estimate D2E/DX2 ! ! A26 A(1,17,9) 109.4712 estimate D2E/DX2 ! ! A27 A(1,17,13) 109.4712 estimate D2E/DX2 ! ! A28 A(5,17,9) 109.4712 estimate D2E/DX2 ! ! A29 A(5,17,13) 109.4712 estimate D2E/DX2 ! ! A30 A(9,17,13) 109.4713 estimate D2E/DX2 ! ! D1 D(2,1,17,5) 59.8889 estimate D2E/DX2 ! ! D2 D(2,1,17,9) -60.1111 estimate D2E/DX2 ! ! D3 D(2,1,17,13) 179.8889 estimate D2E/DX2 ! ! D4 D(3,1,17,5) 179.8889 estimate D2E/DX2 ! ! D5 D(3,1,17,9) 59.8889 estimate D2E/DX2 ! ! D6 D(3,1,17,13) -60.1111 estimate D2E/DX2 ! ! D7 D(4,1,17,5) -60.1111 estimate D2E/DX2 ! ! D8 D(4,1,17,9) 179.8889 estimate D2E/DX2 ! ! D9 D(4,1,17,13) 59.8889 estimate D2E/DX2 ! ! D10 D(6,5,17,1) 59.9786 estimate D2E/DX2 ! ! D11 D(6,5,17,9) 179.9785 estimate D2E/DX2 ! ! D12 D(6,5,17,13) -60.0214 estimate D2E/DX2 ! ! D13 D(7,5,17,1) 179.9786 estimate D2E/DX2 ! ! D14 D(7,5,17,9) -60.0214 estimate D2E/DX2 ! ! D15 D(7,5,17,13) 59.9786 estimate D2E/DX2 ! ! D16 D(8,5,17,1) -60.0214 estimate D2E/DX2 ! ! D17 D(8,5,17,9) 59.9786 estimate D2E/DX2 ! ! D18 D(8,5,17,13) 179.9786 estimate D2E/DX2 ! ! D19 D(10,9,17,1) 179.9855 estimate D2E/DX2 ! ! D20 D(10,9,17,5) 59.9855 estimate D2E/DX2 ! ! D21 D(10,9,17,13) -60.0145 estimate D2E/DX2 ! ! D22 D(11,9,17,1) -60.0145 estimate D2E/DX2 ! ! D23 D(11,9,17,5) 179.9855 estimate D2E/DX2 ! ! D24 D(11,9,17,13) 59.9855 estimate D2E/DX2 ! ! D25 D(12,9,17,1) 59.9855 estimate D2E/DX2 ! ! D26 D(12,9,17,5) -60.0145 estimate D2E/DX2 ! ! D27 D(12,9,17,13) 179.9855 estimate D2E/DX2 ! ! D28 D(14,13,17,1) 59.9888 estimate D2E/DX2 ! ! D29 D(14,13,17,5) 179.9888 estimate D2E/DX2 ! ! D30 D(14,13,17,9) -60.0112 estimate D2E/DX2 ! ! D31 D(15,13,17,1) 179.9888 estimate D2E/DX2 ! ! D32 D(15,13,17,5) -60.0112 estimate D2E/DX2 ! ! D33 D(15,13,17,9) 59.9888 estimate D2E/DX2 ! ! D34 D(16,13,17,1) -60.0112 estimate D2E/DX2 ! ! D35 D(16,13,17,5) 59.9888 estimate D2E/DX2 ! ! D36 D(16,13,17,9) 179.9888 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 92 maximum allowed number of steps= 102. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.611207 0.634694 0.000000 2 1 0 -0.967880 0.128602 0.872672 3 1 0 -0.967861 1.643502 0.001956 4 1 0 -0.967880 0.131990 -0.874628 5 6 0 1.442108 -0.817257 0.000000 6 1 0 1.085127 -1.321764 -0.873463 7 1 0 2.512108 -0.817270 -0.000377 8 1 0 1.085744 -1.321547 0.873840 9 6 0 1.442135 1.360631 1.257405 10 1 0 2.512135 1.360397 1.257532 11 1 0 1.085689 2.369515 1.257277 12 1 0 1.085254 0.856380 2.131056 13 6 0 1.442135 1.360631 -1.257405 14 1 0 1.085319 2.369384 -1.257504 15 1 0 2.512135 1.360789 -1.257306 16 1 0 1.085623 0.856119 -2.131056 17 7 0 0.928793 0.634675 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.747303 0.000000 4 H 1.070000 1.747303 1.747303 0.000000 5 C 2.514810 2.732078 3.444313 2.733878 0.000000 6 H 2.732804 3.060619 3.711324 2.515600 1.070000 7 H 3.444314 3.710419 4.262111 3.711567 1.070000 8 H 2.733152 2.514022 3.710659 3.063867 1.070000 9 C 2.514809 2.733878 2.732078 3.444313 2.514809 10 H 3.444314 3.711595 3.710390 4.262112 2.732860 11 H 2.733095 3.063781 2.513960 3.710617 3.444314 12 H 2.732860 2.515661 3.060704 3.711366 2.733095 13 C 2.514809 3.444313 2.733878 2.732078 2.514809 14 H 2.732886 3.711385 2.515689 3.060744 3.444314 15 H 3.444314 4.262111 3.711609 3.710377 2.733068 16 H 2.733069 3.710598 3.063742 2.513931 2.732887 17 N 1.540000 2.148263 2.148263 2.148263 1.540000 6 7 8 9 10 6 H 0.000000 7 H 1.747303 0.000000 8 H 1.747303 1.747303 0.000000 9 C 3.444314 2.733151 2.732804 0.000000 10 H 3.710994 2.514870 3.061802 1.070000 0.000000 11 H 4.262112 3.711060 3.710925 1.070000 1.747303 12 H 3.710990 3.062683 2.514748 1.070000 1.747303 13 C 2.733151 2.732803 3.444314 2.514810 2.733095 14 H 3.711073 3.710911 4.262112 2.733069 3.062559 15 H 3.062642 2.514718 3.710970 2.732887 2.514839 16 H 2.514899 3.061843 3.711015 3.444315 3.711033 17 N 2.148263 2.148263 2.148263 1.540000 2.148263 11 12 13 14 15 11 H 0.000000 12 H 1.747303 0.000000 13 C 2.732861 3.444315 0.000000 14 H 2.514781 3.711000 1.070000 0.000000 15 H 3.061929 3.710986 1.070000 1.747303 0.000000 16 H 3.710953 4.262113 1.070000 1.747303 1.747303 17 N 2.148263 2.148263 1.540000 2.148263 2.148263 16 17 16 H 0.000000 17 N 2.148263 0.000000 This structure is nearly, but not quite of a higher symmetry. Consider Symm=Loose if the higher symmetry is desired. This structure is nearly, but not quite of a higher symmetry. Consider Symm=Loose if the higher symmetry is desired. Stoichiometry C4H12N(1+) Framework group C1[X(C4H12N)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.633187 1.403767 -0.010652 2 1 0 1.226365 1.520788 -0.893458 3 1 0 -0.139630 2.143720 0.000456 4 1 0 1.252767 1.522136 0.853645 5 6 0 1.112233 -1.064981 -0.018802 6 1 0 1.733564 -0.947072 0.844300 7 1 0 0.672297 -2.040325 -0.011024 8 1 0 1.703622 -0.947500 -0.902746 9 6 0 -0.893932 -0.169360 -1.242499 10 1 0 -1.333674 -1.144796 -1.235229 11 1 0 -1.666867 0.570435 -1.229305 12 1 0 -0.302362 -0.051392 -2.126257 13 6 0 -0.851488 -0.169425 1.271953 14 1 0 -1.624153 0.570653 1.285113 15 1 0 -1.291586 -1.144699 1.279258 16 1 0 -0.230342 -0.051947 2.135247 17 7 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4684125 4.4684121 4.4684107 Standard basis: 6-31G(d,p) (6D, 7F) There are 135 symmetry adapted cartesian basis functions of A symmetry. There are 135 symmetry adapted basis functions of A symmetry. 135 basis functions, 224 primitive gaussians, 135 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 210.8242936322 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 135 RedAO= T EigKep= 6.41D-03 NBF= 135 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 135 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=43473520. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -214.175559609 A.U. after 11 cycles NFock= 11 Conv=0.43D-08 -V/T= 2.0096 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.64892 -10.40918 -10.40918 -10.40918 -10.40916 Alpha occ. eigenvalues -- -1.17609 -0.92245 -0.92245 -0.92245 -0.81420 Alpha occ. eigenvalues -- -0.69461 -0.69461 -0.69461 -0.62283 -0.62283 Alpha occ. eigenvalues -- -0.58494 -0.58494 -0.58494 -0.57750 -0.57750 Alpha occ. eigenvalues -- -0.57750 Alpha virt. eigenvalues -- -0.13305 -0.07642 -0.06503 -0.06503 -0.06503 Alpha virt. eigenvalues -- -0.02728 -0.02728 -0.02728 -0.00421 -0.00421 Alpha virt. eigenvalues -- -0.00224 -0.00224 -0.00224 0.04390 0.04390 Alpha virt. eigenvalues -- 0.04390 0.28362 0.28362 0.28362 0.29125 Alpha virt. eigenvalues -- 0.29126 0.35879 0.45574 0.45574 0.45574 Alpha virt. eigenvalues -- 0.55071 0.55071 0.55071 0.63064 0.63064 Alpha virt. eigenvalues -- 0.63064 0.67941 0.67941 0.67941 0.68891 Alpha virt. eigenvalues -- 0.73890 0.74434 0.74434 0.74434 0.75233 Alpha virt. eigenvalues -- 0.75233 0.79521 0.79521 0.79521 1.04327 Alpha virt. eigenvalues -- 1.04327 1.25415 1.25415 1.25415 1.28720 Alpha virt. eigenvalues -- 1.28720 1.28720 1.56840 1.58956 1.58956 Alpha virt. eigenvalues -- 1.58956 1.63148 1.63148 1.66321 1.66322 Alpha virt. eigenvalues -- 1.66322 1.84098 1.84098 1.84098 1.84821 Alpha virt. eigenvalues -- 1.89539 1.89539 1.89539 1.89767 1.94452 Alpha virt. eigenvalues -- 1.94453 1.95061 1.95061 1.95061 2.12428 Alpha virt. eigenvalues -- 2.12428 2.12428 2.22158 2.22158 2.22158 Alpha virt. eigenvalues -- 2.40682 2.40682 2.44533 2.44533 2.44533 Alpha virt. eigenvalues -- 2.50330 2.51642 2.51642 2.51642 2.70666 Alpha virt. eigenvalues -- 2.70666 2.70666 2.72968 2.72968 2.77139 Alpha virt. eigenvalues -- 2.77139 2.77139 3.01245 3.08818 3.08818 Alpha virt. eigenvalues -- 3.08818 3.25135 3.25135 3.25135 3.26952 Alpha virt. eigenvalues -- 3.26952 3.26952 3.35691 3.35691 3.92047 Alpha virt. eigenvalues -- 4.28930 4.32960 4.32960 4.32960 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.904599 0.392626 0.392625 0.392626 -0.041132 -0.002397 2 H 0.392626 0.496427 -0.024314 -0.024314 -0.002405 -0.000332 3 H 0.392625 -0.024314 0.496429 -0.024314 0.003393 0.000004 4 H 0.392626 -0.024314 -0.024314 0.496428 -0.002402 0.002699 5 C -0.041132 -0.002405 0.003393 -0.002402 4.904575 0.392627 6 H -0.002397 -0.000332 0.000004 0.002699 0.392627 0.496435 7 H 0.003393 0.000004 -0.000165 0.000003 0.392626 -0.024316 8 H -0.002411 0.002707 0.000004 -0.000328 0.392625 -0.024316 9 C -0.041133 -0.002402 -0.002406 0.003393 -0.041128 0.003393 10 H 0.003393 0.000003 0.000004 -0.000165 -0.002402 0.000004 11 H -0.002411 -0.000329 0.002708 0.000004 0.003393 -0.000165 12 H -0.002396 0.002698 -0.000332 0.000004 -0.002405 0.000004 13 C -0.041132 0.003393 -0.002402 -0.002406 -0.041133 -0.002405 14 H -0.002397 0.000004 0.002698 -0.000332 0.003393 0.000004 15 H 0.003393 -0.000165 0.000003 0.000004 -0.002406 -0.000330 16 H -0.002411 0.000004 -0.000329 0.002708 -0.002402 0.002703 17 N 0.240167 -0.026904 -0.026904 -0.026903 0.240162 -0.026906 7 8 9 10 11 12 1 C 0.003393 -0.002411 -0.041133 0.003393 -0.002411 -0.002396 2 H 0.000004 0.002707 -0.002402 0.000003 -0.000329 0.002698 3 H -0.000165 0.000004 -0.002406 0.000004 0.002708 -0.000332 4 H 0.000003 -0.000328 0.003393 -0.000165 0.000004 0.000004 5 C 0.392626 0.392625 -0.041128 -0.002402 0.003393 -0.002405 6 H -0.024316 -0.024316 0.003393 0.000004 -0.000165 0.000004 7 H 0.496433 -0.024314 -0.002406 0.002702 0.000004 -0.000330 8 H -0.024314 0.496436 -0.002403 -0.000331 0.000004 0.002703 9 C -0.002406 -0.002403 4.904602 0.392625 0.392625 0.392626 10 H 0.002702 -0.000331 0.392625 0.496428 -0.024313 -0.024316 11 H 0.000004 0.000004 0.392625 -0.024313 0.496426 -0.024313 12 H -0.000330 0.002703 0.392626 -0.024316 -0.024313 0.496426 13 C -0.002403 0.003393 -0.041133 -0.002405 -0.002403 0.003393 14 H 0.000004 -0.000165 -0.002405 -0.000330 0.002703 0.000004 15 H 0.002703 0.000004 -0.002402 0.002703 -0.000331 0.000004 16 H -0.000331 0.000004 0.003393 0.000004 0.000004 -0.000165 17 N -0.026902 -0.026902 0.240170 -0.026905 -0.026901 -0.026906 13 14 15 16 17 1 C -0.041132 -0.002397 0.003393 -0.002411 0.240167 2 H 0.003393 0.000004 -0.000165 0.000004 -0.026904 3 H -0.002402 0.002698 0.000003 -0.000329 -0.026904 4 H -0.002406 -0.000332 0.000004 0.002708 -0.026903 5 C -0.041133 0.003393 -0.002406 -0.002402 0.240162 6 H -0.002405 0.000004 -0.000330 0.002703 -0.026906 7 H -0.002403 0.000004 0.002703 -0.000331 -0.026902 8 H 0.003393 -0.000165 0.000004 0.000004 -0.026902 9 C -0.041133 -0.002405 -0.002402 0.003393 0.240170 10 H -0.002405 -0.000330 0.002703 0.000004 -0.026905 11 H -0.002403 0.002703 -0.000331 0.000004 -0.026901 12 H 0.003393 0.000004 0.000004 -0.000165 -0.026906 13 C 4.904609 0.392626 0.392625 0.392625 0.240169 14 H 0.392626 0.496425 -0.024314 -0.024314 -0.026905 15 H 0.392625 -0.024314 0.496427 -0.024314 -0.026904 16 H 0.392625 -0.024314 -0.024314 0.496427 -0.026902 17 N 0.240169 -0.026905 -0.026904 -0.026902 6.781736 Mulliken charges: 1 1 C -0.195002 2 H 0.183298 3 H 0.183297 4 H 0.183297 5 C -0.194977 6 H 0.183294 7 H 0.183292 8 H 0.183290 9 C -0.195009 10 H 0.183299 11 H 0.183296 12 H 0.183302 13 C -0.195011 14 H 0.183300 15 H 0.183299 16 H 0.183298 17 N -0.419562 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.354890 5 C 0.354899 9 C 0.354887 13 C 0.354886 17 N -0.419562 Electronic spatial extent (au): = 457.7302 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.4229 YY= -25.4229 ZZ= -25.4229 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0000 YY= 0.0000 ZZ= 0.0000 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.2032 YYY= 1.0572 ZZZ= 0.0988 XYY= 1.6789 XXY= -0.6913 XXZ= -0.0700 XZZ= -1.8823 YZZ= -0.3658 YYZ= -0.0287 XYZ= 0.0072 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -181.8822 YYYY= -172.6013 ZZZZ= -173.2840 XXXY= -3.5404 XXXZ= 0.2882 YYYX= 1.6695 YYYZ= -0.0321 ZZZX= -0.1476 ZZZY= -0.0877 XXYY= -55.4774 XXZZ= -54.7946 YYZZ= -64.0756 XXYZ= 0.1197 YYXZ= -0.1406 ZZXY= 1.8711 N-N= 2.108242936322D+02 E-N=-9.072956291786D+02 KE= 2.121355820280D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.022786203 -0.000001893 0.000000665 2 1 -0.001766101 -0.007361747 0.012708420 3 1 -0.001762481 0.014687738 0.000020476 4 1 -0.001765793 -0.007325919 -0.012728947 5 6 -0.007591613 0.021487104 -0.000006605 6 1 -0.006340572 -0.004108209 -0.012714843 7 1 0.014431990 0.003232436 -0.000006092 8 1 -0.006330791 -0.004104402 0.012720112 9 6 -0.007597000 -0.010736968 -0.018600258 10 1 0.014434028 -0.001619257 -0.002795220 11 1 -0.006331483 0.013068757 -0.002800797 12 1 -0.006337648 -0.008955665 0.009921676 13 6 -0.007597769 -0.010732486 0.018607455 14 1 -0.006338623 0.013070264 0.002794933 15 1 0.014435251 -0.001611151 0.002798941 16 1 -0.006331619 -0.008959654 -0.009919925 17 7 0.000004021 -0.000028949 0.000000009 ------------------------------------------------------------------- Cartesian Forces: Max 0.022786203 RMS 0.009601917 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017506544 RMS 0.006966994 Search for a local minimum. Step number 1 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.04734 Eigenvalues --- 0.04734 0.04734 0.05715 0.05715 0.05715 Eigenvalues --- 0.05715 0.05715 0.05715 0.05715 0.05715 Eigenvalues --- 0.14384 0.14384 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.28519 Eigenvalues --- 0.28519 0.28519 0.28519 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 RFO step: Lambda=-1.21091768D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03879664 RMS(Int)= 0.00033592 Iteration 2 RMS(Cart)= 0.00044863 RMS(Int)= 0.00010723 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00010723 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.01444 0.00000 0.03755 0.03755 2.05956 R2 2.02201 0.01444 0.00000 0.03755 0.03755 2.05956 R3 2.02201 0.01443 0.00000 0.03755 0.03755 2.05956 R4 2.91018 -0.01749 0.00000 -0.05884 -0.05884 2.85134 R5 2.02201 0.01443 0.00000 0.03754 0.03754 2.05955 R6 2.02201 0.01443 0.00000 0.03754 0.03754 2.05955 R7 2.02201 0.01443 0.00000 0.03754 0.03754 2.05955 R8 2.91018 -0.01751 0.00000 -0.05889 -0.05889 2.85129 R9 2.02201 0.01443 0.00000 0.03755 0.03755 2.05956 R10 2.02201 0.01443 0.00000 0.03754 0.03754 2.05955 R11 2.02201 0.01444 0.00000 0.03755 0.03755 2.05956 R12 2.91018 -0.01749 0.00000 -0.05881 -0.05881 2.85137 R13 2.02201 0.01444 0.00000 0.03755 0.03755 2.05956 R14 2.02201 0.01444 0.00000 0.03755 0.03755 2.05956 R15 2.02201 0.01443 0.00000 0.03755 0.03755 2.05955 R16 2.91018 -0.01749 0.00000 -0.05882 -0.05882 2.85136 A1 1.91063 0.00327 0.00000 0.01899 0.01878 1.92942 A2 1.91063 0.00327 0.00000 0.01898 0.01878 1.92941 A3 1.91063 -0.00326 0.00000 -0.01896 -0.01916 1.89147 A4 1.91063 0.00327 0.00000 0.01898 0.01878 1.92941 A5 1.91063 -0.00327 0.00000 -0.01902 -0.01921 1.89142 A6 1.91063 -0.00327 0.00000 -0.01897 -0.01916 1.89147 A7 1.91063 0.00327 0.00000 0.01900 0.01880 1.92943 A8 1.91063 0.00327 0.00000 0.01900 0.01880 1.92943 A9 1.91063 -0.00327 0.00000 -0.01902 -0.01921 1.89142 A10 1.91063 0.00327 0.00000 0.01900 0.01880 1.92943 A11 1.91063 -0.00327 0.00000 -0.01897 -0.01916 1.89147 A12 1.91063 -0.00327 0.00000 -0.01902 -0.01921 1.89142 A13 1.91063 0.00327 0.00000 0.01898 0.01878 1.92942 A14 1.91063 0.00327 0.00000 0.01897 0.01877 1.92940 A15 1.91063 -0.00327 0.00000 -0.01898 -0.01917 1.89146 A16 1.91063 0.00327 0.00000 0.01898 0.01878 1.92941 A17 1.91063 -0.00327 0.00000 -0.01899 -0.01918 1.89145 A18 1.91063 -0.00326 0.00000 -0.01897 -0.01916 1.89147 A19 1.91063 0.00327 0.00000 0.01898 0.01877 1.92941 A20 1.91063 0.00327 0.00000 0.01897 0.01877 1.92940 A21 1.91063 -0.00327 0.00000 -0.01897 -0.01917 1.89147 A22 1.91063 0.00327 0.00000 0.01898 0.01877 1.92941 A23 1.91063 -0.00327 0.00000 -0.01897 -0.01916 1.89147 A24 1.91063 -0.00327 0.00000 -0.01898 -0.01917 1.89146 A25 1.91063 0.00000 0.00000 0.00001 0.00001 1.91065 A26 1.91063 0.00000 0.00000 -0.00002 -0.00002 1.91061 A27 1.91063 0.00000 0.00000 -0.00002 -0.00002 1.91061 A28 1.91063 0.00000 0.00000 0.00003 0.00003 1.91066 A29 1.91063 0.00000 0.00000 0.00002 0.00002 1.91065 A30 1.91063 0.00000 0.00000 -0.00002 -0.00002 1.91062 D1 1.04526 0.00001 0.00000 0.00036 0.00036 1.04562 D2 -1.04914 0.00000 0.00000 0.00033 0.00033 -1.04881 D3 3.13965 0.00001 0.00000 0.00038 0.00038 3.14003 D4 3.13965 0.00001 0.00000 0.00036 0.00036 3.14001 D5 1.04526 0.00000 0.00000 0.00032 0.00032 1.04558 D6 -1.04914 0.00001 0.00000 0.00037 0.00037 -1.04876 D7 -1.04914 0.00000 0.00000 0.00034 0.00034 -1.04879 D8 3.13965 0.00000 0.00000 0.00031 0.00031 3.13996 D9 1.04526 0.00001 0.00000 0.00036 0.00036 1.04562 D10 1.04682 0.00000 0.00000 -0.00003 -0.00003 1.04679 D11 3.14122 0.00000 0.00000 -0.00003 -0.00003 3.14119 D12 -1.04757 0.00000 0.00000 -0.00002 -0.00002 -1.04759 D13 3.14122 0.00000 0.00000 -0.00002 -0.00002 3.14120 D14 -1.04757 0.00000 0.00000 -0.00002 -0.00002 -1.04759 D15 1.04682 0.00000 0.00000 -0.00001 -0.00001 1.04681 D16 -1.04757 0.00000 0.00000 -0.00001 -0.00001 -1.04758 D17 1.04682 0.00000 0.00000 -0.00001 -0.00001 1.04681 D18 3.14122 0.00000 0.00000 0.00000 0.00000 3.14122 D19 3.14134 0.00000 0.00000 0.00000 0.00000 3.14134 D20 1.04694 0.00000 0.00000 -0.00002 -0.00002 1.04692 D21 -1.04745 0.00000 0.00000 -0.00005 -0.00005 -1.04750 D22 -1.04745 0.00000 0.00000 0.00000 0.00000 -1.04745 D23 3.14134 0.00000 0.00000 -0.00002 -0.00002 3.14132 D24 1.04694 0.00000 0.00000 -0.00005 -0.00005 1.04689 D25 1.04694 0.00000 0.00000 0.00000 0.00000 1.04694 D26 -1.04745 0.00000 0.00000 -0.00002 -0.00002 -1.04747 D27 3.14134 0.00000 0.00000 -0.00005 -0.00005 3.14129 D28 1.04700 0.00000 0.00000 -0.00007 -0.00007 1.04693 D29 3.14140 0.00000 0.00000 -0.00006 -0.00006 3.14134 D30 -1.04739 0.00000 0.00000 -0.00002 -0.00002 -1.04741 D31 3.14140 0.00000 0.00000 -0.00007 -0.00007 3.14133 D32 -1.04739 0.00000 0.00000 -0.00005 -0.00005 -1.04744 D33 1.04700 0.00000 0.00000 -0.00001 -0.00001 1.04699 D34 -1.04739 0.00000 0.00000 -0.00006 -0.00006 -1.04746 D35 1.04700 0.00000 0.00000 -0.00005 -0.00005 1.04695 D36 3.14140 0.00000 0.00000 -0.00001 -0.00001 3.14138 Item Value Threshold Converged? Maximum Force 0.017507 0.000450 NO RMS Force 0.006967 0.000300 NO Maximum Displacement 0.094909 0.001800 NO RMS Displacement 0.039165 0.001200 NO Predicted change in Energy=-6.293142D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.580057 0.634680 0.000004 2 1 0 -0.923609 0.116091 0.894909 3 1 0 -0.923513 1.669019 0.001676 4 1 0 -0.923604 0.118992 -0.896579 5 6 0 1.431736 -0.787915 -0.000044 6 1 0 1.058294 -1.284226 -0.895604 7 1 0 2.521402 -0.767046 -0.000452 8 1 0 1.058961 -1.284050 0.895890 9 6 0 1.431755 1.345921 1.232009 10 1 0 2.521425 1.335231 1.214069 11 1 0 1.058906 2.369864 1.213768 12 1 0 1.058446 0.818478 2.109656 13 6 0 1.431753 1.345984 -1.231962 14 1 0 1.058472 2.369779 -1.213953 15 1 0 2.521425 1.335758 -1.213764 16 1 0 1.058873 0.818272 -2.109627 17 7 0 0.928809 0.634639 0.000004 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089871 0.000000 3 H 1.089872 1.791494 0.000000 4 H 1.089871 1.791491 1.791492 0.000000 5 C 2.463957 2.676905 3.403487 2.678410 0.000000 6 H 2.677406 3.015753 3.668013 2.428362 1.089867 7 H 3.403511 3.667384 4.219225 3.668266 1.089866 8 H 2.677782 2.427134 3.667483 3.018615 1.089866 9 C 2.463957 2.678406 2.676825 3.403521 2.463982 10 H 3.403515 3.668300 3.667275 4.219276 2.677544 11 H 2.677739 3.018532 2.427001 3.667470 3.403514 12 H 2.677518 2.428477 3.015818 3.668140 2.677812 13 C 2.463954 3.403520 2.678337 2.676881 2.463970 14 H 2.677506 3.668114 2.428391 3.015856 3.403518 15 H 3.403518 4.219284 3.668235 3.667335 2.677784 16 H 2.677749 3.667497 3.018481 2.427075 2.677537 17 N 1.508865 2.121603 2.121565 2.121599 1.508839 6 7 8 9 10 6 H 0.000000 7 H 1.791495 0.000000 8 H 1.791494 1.791495 0.000000 9 C 3.403510 2.677858 2.677442 0.000000 10 H 3.667836 2.427886 3.016731 1.089870 0.000000 11 H 4.219220 3.667892 3.667715 1.089866 1.791487 12 H 3.667826 3.017729 2.427726 1.089872 1.791484 13 C 2.677800 2.677471 3.403499 2.463971 2.677792 14 H 3.667846 3.667755 4.219230 2.677751 3.017584 15 H 3.017663 2.427738 3.667810 2.677553 2.427833 16 H 2.427828 3.016761 3.667818 3.403525 3.667869 17 N 2.121538 2.121574 2.121536 1.508877 2.121605 11 12 13 14 15 11 H 0.000000 12 H 1.791484 0.000000 13 C 2.677488 3.403532 0.000000 14 H 2.427720 3.667821 1.089872 0.000000 15 H 3.016827 3.667834 1.089872 1.791489 0.000000 16 H 3.667750 4.219283 1.089869 1.791482 1.791486 17 N 2.121592 2.121611 1.508876 2.121607 2.121610 16 17 16 H 0.000000 17 N 2.121599 0.000000 Stoichiometry C4H12N(1+) Framework group C1[X(C4H12N)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.055838 -0.258339 -1.485524 2 1 0 -0.390698 -1.232975 -1.681760 3 1 0 -0.503763 0.527802 -1.992131 4 1 0 1.100089 -0.246243 -1.797312 5 6 0 0.766639 -1.077227 0.727001 6 1 0 1.800450 -1.054967 0.382689 7 1 0 0.715129 -0.873362 1.796391 8 1 0 0.307934 -2.039069 0.498402 9 6 0 -1.437522 -0.009172 0.458409 10 1 0 -1.457009 0.178518 1.531820 11 1 0 -1.973708 0.774377 -0.076720 12 1 0 -1.863693 -0.986661 0.233212 13 6 0 0.615041 1.344741 0.300112 14 1 0 0.048754 2.108177 -0.233090 15 1 0 0.565193 1.512955 1.375771 16 1 0 1.651256 1.331586 -0.037380 17 7 0 0.000012 -0.000022 0.000016 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6303998 4.6303788 4.6303441 Standard basis: 6-31G(d,p) (6D, 7F) There are 135 symmetry adapted cartesian basis functions of A symmetry. There are 135 symmetry adapted basis functions of A symmetry. 135 basis functions, 224 primitive gaussians, 135 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 213.3530019347 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 135 RedAO= T EigKep= 5.97D-03 NBF= 135 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 135 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jls12\3rd Yr Labs\3rdyearlab\Project\Onium\JLS_NCH34_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.642772 0.594154 -0.420650 0.238491 Ang= 100.00 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=43473520. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -214.181108463 A.U. after 10 cycles NFock= 10 Conv=0.74D-08 -V/T= 2.0101 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002539235 0.000001431 -0.000003192 2 1 -0.001395072 0.000201155 -0.000331399 3 1 -0.001399317 -0.000390276 -0.000006941 4 1 -0.001393203 0.000184960 0.000336114 5 6 -0.000852064 0.002399490 -0.000003255 6 1 0.000650374 -0.001257016 0.000333605 7 1 0.000104465 -0.001445596 0.000000092 8 1 0.000648854 -0.001259505 -0.000334968 9 6 -0.000847211 -0.001208325 -0.002078303 10 1 0.000097975 0.000720208 0.001249009 11 1 0.000648924 0.000337600 0.001251849 12 1 0.000643259 0.000914237 0.000914616 13 6 -0.000845673 -0.001199074 0.002080117 14 1 0.000647275 0.000334142 -0.001251672 15 1 0.000102998 0.000725359 -0.001244128 16 1 0.000645871 0.000916220 -0.000915697 17 7 0.000003311 0.000024989 0.000004153 ------------------------------------------------------------------- Cartesian Forces: Max 0.002539235 RMS 0.001000905 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001657135 RMS 0.000899941 Search for a local minimum. Step number 2 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -5.55D-03 DEPred=-6.29D-03 R= 8.82D-01 TightC=F SS= 1.41D+00 RLast= 1.99D-01 DXNew= 5.0454D-01 5.9559D-01 Trust test= 8.82D-01 RLast= 1.99D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.04733 Eigenvalues --- 0.04733 0.04734 0.05919 0.05919 0.05919 Eigenvalues --- 0.05919 0.05919 0.05919 0.05919 0.05919 Eigenvalues --- 0.14384 0.14384 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.17410 0.28519 Eigenvalues --- 0.28519 0.28519 0.30319 0.36400 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 RFO step: Lambda=-2.42302689D-04 EMin= 2.29999899D-03 Quartic linear search produced a step of -0.07897. Iteration 1 RMS(Cart)= 0.00805311 RMS(Int)= 0.00002890 Iteration 2 RMS(Cart)= 0.00002555 RMS(Int)= 0.00001237 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001237 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05956 0.00007 -0.00297 0.00408 0.00112 2.06067 R2 2.05956 0.00007 -0.00297 0.00408 0.00111 2.06067 R3 2.05956 0.00007 -0.00297 0.00408 0.00112 2.06068 R4 2.85134 0.00165 0.00465 -0.00085 0.00380 2.85514 R5 2.05955 0.00008 -0.00296 0.00409 0.00112 2.06067 R6 2.05955 0.00008 -0.00296 0.00409 0.00112 2.06067 R7 2.05955 0.00008 -0.00296 0.00409 0.00112 2.06067 R8 2.85129 0.00166 0.00465 -0.00082 0.00383 2.85512 R9 2.05956 0.00007 -0.00297 0.00408 0.00111 2.06067 R10 2.05955 0.00007 -0.00296 0.00408 0.00112 2.06067 R11 2.05956 0.00007 -0.00297 0.00408 0.00112 2.06067 R12 2.85137 0.00163 0.00464 -0.00090 0.00375 2.85511 R13 2.05956 0.00007 -0.00297 0.00408 0.00111 2.06067 R14 2.05956 0.00007 -0.00297 0.00409 0.00112 2.06068 R15 2.05955 0.00007 -0.00297 0.00408 0.00112 2.06067 R16 2.85136 0.00164 0.00464 -0.00088 0.00376 2.85512 A1 1.92942 -0.00149 -0.00148 -0.00657 -0.00808 1.92134 A2 1.92941 -0.00149 -0.00148 -0.00655 -0.00805 1.92136 A3 1.89147 0.00155 0.00151 0.00682 0.00831 1.89978 A4 1.92941 -0.00149 -0.00148 -0.00654 -0.00805 1.92137 A5 1.89142 0.00156 0.00152 0.00688 0.00837 1.89979 A6 1.89147 0.00155 0.00151 0.00682 0.00831 1.89978 A7 1.92943 -0.00149 -0.00148 -0.00658 -0.00809 1.92135 A8 1.92943 -0.00149 -0.00148 -0.00658 -0.00809 1.92134 A9 1.89142 0.00156 0.00152 0.00687 0.00836 1.89978 A10 1.92943 -0.00149 -0.00148 -0.00657 -0.00808 1.92136 A11 1.89147 0.00155 0.00151 0.00683 0.00832 1.89979 A12 1.89142 0.00156 0.00152 0.00689 0.00839 1.89981 A13 1.92942 -0.00149 -0.00148 -0.00655 -0.00806 1.92136 A14 1.92940 -0.00148 -0.00148 -0.00653 -0.00804 1.92136 A15 1.89146 0.00155 0.00151 0.00679 0.00829 1.89975 A16 1.92941 -0.00149 -0.00148 -0.00653 -0.00804 1.92137 A17 1.89145 0.00156 0.00151 0.00686 0.00835 1.89980 A18 1.89147 0.00155 0.00151 0.00682 0.00831 1.89978 A19 1.92941 -0.00149 -0.00148 -0.00655 -0.00806 1.92135 A20 1.92940 -0.00149 -0.00148 -0.00656 -0.00806 1.92134 A21 1.89147 0.00155 0.00151 0.00683 0.00832 1.89979 A22 1.92941 -0.00148 -0.00148 -0.00651 -0.00801 1.92139 A23 1.89147 0.00155 0.00151 0.00681 0.00830 1.89977 A24 1.89146 0.00155 0.00151 0.00683 0.00832 1.89978 A25 1.91065 0.00000 0.00000 -0.00001 -0.00001 1.91063 A26 1.91061 0.00000 0.00000 0.00004 0.00004 1.91065 A27 1.91061 0.00000 0.00000 0.00002 0.00003 1.91064 A28 1.91066 0.00000 0.00000 -0.00002 -0.00003 1.91064 A29 1.91065 0.00000 0.00000 -0.00002 -0.00002 1.91063 A30 1.91062 0.00000 0.00000 -0.00001 0.00000 1.91061 D1 1.04562 0.00000 -0.00003 0.00193 0.00190 1.04752 D2 -1.04881 0.00001 -0.00003 0.00194 0.00192 -1.04689 D3 3.14003 0.00000 -0.00003 0.00191 0.00188 -3.14127 D4 3.14001 0.00000 -0.00003 0.00192 0.00189 -3.14128 D5 1.04558 0.00000 -0.00003 0.00193 0.00191 1.04749 D6 -1.04876 0.00000 -0.00003 0.00190 0.00187 -1.04689 D7 -1.04879 0.00001 -0.00003 0.00194 0.00192 -1.04687 D8 3.13996 0.00001 -0.00002 0.00196 0.00193 -3.14129 D9 1.04562 0.00001 -0.00003 0.00192 0.00190 1.04751 D10 1.04679 0.00000 0.00000 -0.00001 0.00000 1.04679 D11 3.14119 0.00000 0.00000 0.00002 0.00002 3.14121 D12 -1.04759 0.00000 0.00000 -0.00001 -0.00001 -1.04761 D13 3.14120 0.00000 0.00000 -0.00003 -0.00003 3.14117 D14 -1.04759 0.00000 0.00000 0.00000 0.00000 -1.04759 D15 1.04681 0.00000 0.00000 -0.00004 -0.00004 1.04678 D16 -1.04758 0.00000 0.00000 -0.00002 -0.00002 -1.04760 D17 1.04681 0.00000 0.00000 0.00000 0.00001 1.04682 D18 3.14122 0.00000 0.00000 -0.00003 -0.00003 3.14119 D19 3.14134 0.00000 0.00000 -0.00042 -0.00042 3.14092 D20 1.04692 0.00000 0.00000 -0.00041 -0.00041 1.04651 D21 -1.04750 0.00000 0.00000 -0.00037 -0.00036 -1.04787 D22 -1.04745 0.00000 0.00000 -0.00043 -0.00043 -1.04787 D23 3.14132 0.00000 0.00000 -0.00042 -0.00042 3.14090 D24 1.04689 0.00000 0.00000 -0.00037 -0.00037 1.04652 D25 1.04694 0.00000 0.00000 -0.00040 -0.00040 1.04654 D26 -1.04747 0.00000 0.00000 -0.00040 -0.00039 -1.04787 D27 3.14129 0.00000 0.00000 -0.00035 -0.00035 3.14094 D28 1.04693 0.00000 0.00001 -0.00033 -0.00032 1.04661 D29 3.14134 0.00000 0.00000 -0.00034 -0.00034 3.14100 D30 -1.04741 0.00000 0.00000 -0.00039 -0.00039 -1.04780 D31 3.14133 0.00000 0.00001 -0.00035 -0.00034 3.14099 D32 -1.04744 0.00000 0.00000 -0.00036 -0.00036 -1.04781 D33 1.04699 0.00000 0.00000 -0.00041 -0.00041 1.04658 D34 -1.04746 0.00000 0.00001 -0.00031 -0.00031 -1.04777 D35 1.04695 0.00000 0.00000 -0.00033 -0.00033 1.04663 D36 3.14138 0.00000 0.00000 -0.00037 -0.00037 3.14101 Item Value Threshold Converged? Maximum Force 0.001657 0.000450 NO RMS Force 0.000900 0.000300 NO Maximum Displacement 0.020638 0.001800 NO RMS Displacement 0.008059 0.001200 NO Predicted change in Energy=-1.631330D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.582089 0.634685 0.000034 2 1 0 -0.934386 0.118813 0.893829 3 1 0 -0.934401 1.666664 -0.000077 4 1 0 -0.934413 0.118582 -0.893618 5 6 0 1.432396 -0.789785 -0.000278 6 1 0 1.062987 -1.293886 -0.893880 7 1 0 2.522793 -0.777968 -0.000730 8 1 0 1.063718 -1.294016 0.893552 9 6 0 1.432461 1.346674 1.233731 10 1 0 2.522854 1.340123 1.223760 11 1 0 1.064017 2.372949 1.223351 12 1 0 1.062883 0.825003 2.117122 13 6 0 1.432395 1.347134 -1.233481 14 1 0 1.062866 2.373023 -1.223345 15 1 0 2.522795 1.341741 -1.222929 16 1 0 1.063813 0.825059 -2.117048 17 7 0 0.928786 0.634675 0.000009 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090462 0.000000 3 H 1.090460 1.787432 0.000000 4 H 1.090463 1.787447 1.787449 0.000000 5 C 2.467238 2.688240 3.411139 2.687931 0.000000 6 H 2.687889 3.030036 3.681481 2.446359 1.090461 7 H 3.411141 3.681921 4.234196 3.681484 1.090461 8 H 2.688298 2.447142 3.681940 3.030171 1.090461 9 C 2.467255 2.687963 2.688254 3.411146 2.467232 10 H 3.411132 3.681436 3.681986 4.234165 2.687727 11 H 2.688444 3.030401 2.447302 3.682044 3.411137 12 H 2.687790 2.446270 3.029863 3.681410 2.688394 13 C 2.467243 3.411140 2.687956 2.688239 2.467228 14 H 2.687816 3.681428 2.446304 3.029909 3.411129 15 H 3.411140 4.234185 3.681460 3.681963 2.688355 16 H 2.688358 3.681978 3.030301 2.447202 2.687803 17 N 1.510875 2.129892 2.129899 2.129890 1.510864 6 7 8 9 10 6 H 0.000000 7 H 1.787434 0.000000 8 H 1.787433 1.787441 0.000000 9 C 3.411128 2.688275 2.687924 0.000000 10 H 3.681524 2.446566 3.029324 1.090459 0.000000 11 H 4.234188 3.681668 3.681766 1.090458 1.787438 12 H 3.681824 3.030866 2.446909 1.090462 1.787445 13 C 2.688267 2.687880 3.411139 2.467212 2.688343 14 H 3.681680 3.681700 4.234198 2.688348 3.030969 15 H 3.030816 2.446822 3.681795 2.687756 2.446690 16 H 2.446644 3.029375 3.681602 3.411114 3.681724 17 N 2.129881 2.129886 2.129900 1.510861 2.129854 11 12 13 14 15 11 H 0.000000 12 H 1.787446 0.000000 13 C 2.687754 3.411114 0.000000 14 H 2.446696 3.681723 1.090460 0.000000 15 H 3.029143 3.681617 1.090465 1.787438 0.000000 16 H 3.681606 4.234169 1.090461 1.787428 1.787467 17 N 2.129894 2.129877 1.510866 2.129889 2.129879 16 17 16 H 0.000000 17 N 2.129884 0.000000 Stoichiometry C4H12N(1+) Framework group C1[X(C4H12N)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.350725 0.646014 -0.202400 2 1 0 1.784634 0.272039 -1.130286 3 1 0 1.219254 1.727014 -0.259478 4 1 0 1.993187 0.390901 0.640969 5 6 0 0.166056 -1.499495 0.081533 6 1 0 0.818593 -1.736485 0.922447 7 1 0 -0.813823 -1.955032 0.227915 8 1 0 0.609568 -1.855972 -0.848696 9 6 0 -0.902169 0.344354 -1.161992 10 1 0 -1.872988 -0.127107 -1.006000 11 1 0 -1.015554 1.427793 -1.210999 12 1 0 -0.449089 -0.026766 -2.081827 13 6 0 -0.614614 0.509132 1.282859 14 1 0 -0.729255 1.591322 1.213380 15 1 0 -1.588334 0.037345 1.418503 16 1 0 0.043790 0.254916 2.114113 17 7 0 0.000004 0.000001 -0.000007 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6102324 4.6101834 4.6101435 Standard basis: 6-31G(d,p) (6D, 7F) There are 135 symmetry adapted cartesian basis functions of A symmetry. There are 135 symmetry adapted basis functions of A symmetry. 135 basis functions, 224 primitive gaussians, 135 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 212.9403094530 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 135 RedAO= T EigKep= 6.03D-03 NBF= 135 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 135 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jls12\3rd Yr Labs\3rdyearlab\Project\Onium\JLS_NCH34_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.731350 -0.386821 0.561662 -0.005663 Ang= -86.00 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=43473520. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -214.181269155 A.U. after 9 cycles NFock= 9 Conv=0.72D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000680642 0.000000461 0.000001732 2 1 0.000023591 0.000107603 -0.000196568 3 1 0.000024496 -0.000222293 0.000001267 4 1 0.000023035 0.000114005 0.000193590 5 6 -0.000225387 0.000641738 -0.000000797 6 1 0.000099649 0.000054618 0.000191022 7 1 -0.000217922 -0.000055322 0.000002941 8 1 0.000095153 0.000055778 -0.000191462 9 6 -0.000224538 -0.000323380 -0.000557335 10 1 -0.000212041 0.000029497 0.000048959 11 1 0.000092031 -0.000194394 0.000050179 12 1 0.000101084 0.000140649 -0.000142185 13 6 -0.000224233 -0.000323800 0.000552053 14 1 0.000103746 -0.000190155 -0.000047793 15 1 -0.000220043 0.000025134 -0.000051321 16 1 0.000096855 0.000139815 0.000144562 17 7 -0.000016119 0.000000048 0.000001157 ------------------------------------------------------------------- Cartesian Forces: Max 0.000680642 RMS 0.000219187 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000751764 RMS 0.000185755 Search for a local minimum. Step number 3 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.61D-04 DEPred=-1.63D-04 R= 9.85D-01 TightC=F SS= 1.41D+00 RLast= 4.15D-02 DXNew= 8.4853D-01 1.2438D-01 Trust test= 9.85D-01 RLast= 4.15D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.04733 Eigenvalues --- 0.04734 0.04734 0.05830 0.05830 0.05830 Eigenvalues --- 0.05830 0.05830 0.05830 0.05831 0.05831 Eigenvalues --- 0.14384 0.14384 0.15107 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.28519 Eigenvalues --- 0.28519 0.28519 0.34501 0.37208 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37234 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-5.10861151D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.98998 0.01002 Iteration 1 RMS(Cart)= 0.00100739 RMS(Int)= 0.00000046 Iteration 2 RMS(Cart)= 0.00000057 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06067 -0.00022 -0.00001 -0.00051 -0.00052 2.06015 R2 2.06067 -0.00022 -0.00001 -0.00051 -0.00052 2.06015 R3 2.06068 -0.00022 -0.00001 -0.00051 -0.00052 2.06016 R4 2.85514 -0.00075 -0.00004 -0.00248 -0.00252 2.85262 R5 2.06067 -0.00022 -0.00001 -0.00050 -0.00051 2.06016 R6 2.06067 -0.00022 -0.00001 -0.00051 -0.00052 2.06016 R7 2.06067 -0.00021 -0.00001 -0.00050 -0.00051 2.06016 R8 2.85512 -0.00074 -0.00004 -0.00244 -0.00247 2.85264 R9 2.06067 -0.00021 -0.00001 -0.00049 -0.00050 2.06017 R10 2.06067 -0.00021 -0.00001 -0.00050 -0.00051 2.06016 R11 2.06067 -0.00022 -0.00001 -0.00050 -0.00051 2.06016 R12 2.85511 -0.00074 -0.00004 -0.00242 -0.00246 2.85265 R13 2.06067 -0.00021 -0.00001 -0.00050 -0.00051 2.06016 R14 2.06068 -0.00022 -0.00001 -0.00051 -0.00052 2.06016 R15 2.06067 -0.00022 -0.00001 -0.00050 -0.00051 2.06016 R16 2.85512 -0.00073 -0.00004 -0.00242 -0.00246 2.85267 A1 1.92134 -0.00005 0.00008 -0.00067 -0.00058 1.92076 A2 1.92136 -0.00005 0.00008 -0.00070 -0.00062 1.92074 A3 1.89978 0.00005 -0.00008 0.00070 0.00062 1.90040 A4 1.92137 -0.00005 0.00008 -0.00069 -0.00061 1.92076 A5 1.89979 0.00005 -0.00008 0.00070 0.00062 1.90041 A6 1.89978 0.00005 -0.00008 0.00070 0.00062 1.90039 A7 1.92135 -0.00005 0.00008 -0.00070 -0.00062 1.92073 A8 1.92134 -0.00005 0.00008 -0.00070 -0.00062 1.92072 A9 1.89978 0.00006 -0.00008 0.00075 0.00066 1.90044 A10 1.92136 -0.00005 0.00008 -0.00071 -0.00063 1.92073 A11 1.89979 0.00006 -0.00008 0.00072 0.00063 1.90042 A12 1.89981 0.00005 -0.00008 0.00070 0.00062 1.90043 A13 1.92136 -0.00005 0.00008 -0.00069 -0.00061 1.92075 A14 1.92136 -0.00006 0.00008 -0.00071 -0.00063 1.92073 A15 1.89975 0.00006 -0.00008 0.00075 0.00067 1.90041 A16 1.92137 -0.00006 0.00008 -0.00074 -0.00066 1.92071 A17 1.89980 0.00005 -0.00008 0.00070 0.00061 1.90042 A18 1.89978 0.00006 -0.00008 0.00075 0.00067 1.90044 A19 1.92135 -0.00006 0.00008 -0.00073 -0.00064 1.92070 A20 1.92134 -0.00006 0.00008 -0.00070 -0.00062 1.92072 A21 1.89979 0.00006 -0.00008 0.00076 0.00067 1.90046 A22 1.92139 -0.00006 0.00008 -0.00072 -0.00064 1.92075 A23 1.89977 0.00006 -0.00008 0.00072 0.00064 1.90041 A24 1.89978 0.00006 -0.00008 0.00072 0.00063 1.90041 A25 1.91063 0.00000 0.00000 -0.00001 -0.00001 1.91062 A26 1.91065 0.00000 0.00000 0.00000 0.00000 1.91066 A27 1.91064 0.00000 0.00000 0.00001 0.00001 1.91064 A28 1.91064 0.00000 0.00000 -0.00001 -0.00001 1.91063 A29 1.91063 0.00000 0.00000 -0.00001 -0.00001 1.91062 A30 1.91061 0.00000 0.00000 0.00001 0.00001 1.91062 D1 1.04752 0.00000 -0.00002 -0.00069 -0.00071 1.04682 D2 -1.04689 0.00000 -0.00002 -0.00067 -0.00069 -1.04758 D3 -3.14127 0.00000 -0.00002 -0.00070 -0.00072 3.14120 D4 -3.14128 0.00000 -0.00002 -0.00066 -0.00068 3.14122 D5 1.04749 0.00000 -0.00002 -0.00065 -0.00067 1.04682 D6 -1.04689 0.00000 -0.00002 -0.00067 -0.00069 -1.04758 D7 -1.04687 0.00000 -0.00002 -0.00066 -0.00068 -1.04756 D8 -3.14129 0.00000 -0.00002 -0.00065 -0.00067 3.14123 D9 1.04751 0.00000 -0.00002 -0.00067 -0.00069 1.04682 D10 1.04679 0.00000 0.00000 0.00059 0.00059 1.04738 D11 3.14121 0.00000 0.00000 0.00058 0.00058 -3.14139 D12 -1.04761 0.00000 0.00000 0.00059 0.00059 -1.04702 D13 3.14117 0.00000 0.00000 0.00060 0.00060 -3.14141 D14 -1.04759 0.00000 0.00000 0.00060 0.00060 -1.04699 D15 1.04678 0.00000 0.00000 0.00060 0.00060 1.04738 D16 -1.04760 0.00000 0.00000 0.00058 0.00058 -1.04702 D17 1.04682 0.00000 0.00000 0.00058 0.00058 1.04739 D18 3.14119 0.00000 0.00000 0.00058 0.00058 -3.14142 D19 3.14092 0.00000 0.00000 0.00077 0.00078 -3.14149 D20 1.04651 0.00000 0.00000 0.00079 0.00079 1.04730 D21 -1.04787 0.00000 0.00000 0.00079 0.00080 -1.04707 D22 -1.04787 0.00000 0.00000 0.00079 0.00079 -1.04708 D23 3.14090 0.00000 0.00000 0.00080 0.00081 -3.14148 D24 1.04652 0.00000 0.00000 0.00081 0.00081 1.04734 D25 1.04654 0.00000 0.00000 0.00075 0.00075 1.04730 D26 -1.04787 0.00000 0.00000 0.00076 0.00077 -1.04710 D27 3.14094 0.00000 0.00000 0.00077 0.00077 -3.14147 D28 1.04661 0.00000 0.00000 0.00098 0.00098 1.04759 D29 3.14100 0.00000 0.00000 0.00097 0.00097 -3.14122 D30 -1.04780 0.00000 0.00000 0.00096 0.00096 -1.04684 D31 3.14099 0.00000 0.00000 0.00097 0.00098 -3.14122 D32 -1.04781 0.00000 0.00000 0.00096 0.00097 -1.04684 D33 1.04658 0.00000 0.00000 0.00096 0.00096 1.04754 D34 -1.04777 0.00000 0.00000 0.00095 0.00095 -1.04681 D35 1.04663 0.00000 0.00000 0.00094 0.00094 1.04757 D36 3.14101 0.00000 0.00000 0.00093 0.00094 -3.14124 Item Value Threshold Converged? Maximum Force 0.000752 0.000450 NO RMS Force 0.000186 0.000300 YES Maximum Displacement 0.002494 0.001800 NO RMS Displacement 0.001008 0.001200 YES Predicted change in Energy=-4.780258D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.580769 0.634666 0.000011 2 1 0 -0.933620 0.118490 0.893075 3 1 0 -0.933649 1.666161 0.000488 4 1 0 -0.933618 0.119312 -0.893530 5 6 0 1.431957 -0.788540 -0.000122 6 1 0 1.063489 -1.293044 -0.893555 7 1 0 2.522088 -0.777408 0.000064 8 1 0 1.063187 -1.293294 0.893047 9 6 0 1.431990 1.346190 1.232605 10 1 0 2.522126 1.340712 1.222877 11 1 0 1.063267 2.372088 1.223117 12 1 0 1.063478 0.824757 2.116246 13 6 0 1.431968 1.346393 -1.232493 14 1 0 1.063686 2.372448 -1.222616 15 1 0 2.522098 1.340492 -1.223028 16 1 0 1.063023 0.825366 -2.116192 17 7 0 0.928774 0.634682 0.000007 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090186 0.000000 3 H 1.090186 1.786616 0.000000 4 H 1.090187 1.786606 1.786620 0.000000 5 C 2.465073 2.686347 3.409054 2.686693 0.000000 6 H 2.686655 3.028684 3.680322 2.446055 1.090191 7 H 3.409058 3.679948 4.232392 3.680288 1.090188 8 H 2.686473 2.445480 3.679998 3.028951 1.090192 9 C 2.465108 2.686753 2.686400 3.409074 2.465093 10 H 3.409085 3.680323 3.680018 4.232395 2.686616 11 H 2.686537 3.029057 2.445573 3.680047 3.409078 12 H 2.686659 2.446091 3.028682 3.680327 2.686544 13 C 2.465103 3.409075 2.686752 2.686377 2.465092 14 H 2.686808 3.680449 2.446256 3.028885 3.409099 15 H 3.409077 4.232396 3.680386 3.679922 2.686389 16 H 2.686398 3.679939 3.028856 2.445402 2.686737 17 N 1.509543 2.128976 2.128983 2.128972 1.509554 6 7 8 9 10 6 H 0.000000 7 H 1.786602 0.000000 8 H 1.786602 1.786602 0.000000 9 C 3.409092 2.686473 2.686669 0.000000 10 H 3.680160 2.445752 3.029072 1.090192 0.000000 11 H 4.232434 3.680128 3.680213 1.090190 1.786619 12 H 3.680216 3.028647 2.445886 1.090190 1.786609 13 C 2.686500 2.686650 3.409086 2.465098 2.686507 14 H 3.680233 3.680146 4.232457 2.686441 3.028524 15 H 3.028466 2.445702 3.680085 2.686727 2.445905 16 H 2.445916 3.029240 3.680250 3.409081 3.680209 17 N 2.129021 2.129001 2.129009 1.509559 2.129004 11 12 13 14 15 11 H 0.000000 12 H 1.786592 0.000000 13 C 2.686636 3.409097 0.000000 14 H 2.445733 3.680129 1.090192 0.000000 15 H 3.029192 3.680260 1.090188 1.786589 0.000000 16 H 3.680127 4.232438 1.090189 1.786600 1.786616 17 N 2.129006 2.129024 1.509567 2.129046 2.129006 16 17 16 H 0.000000 17 N 2.129009 0.000000 Stoichiometry C4H12N(1+) Framework group C1[X(C4H12N)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.916394 -0.029934 -1.199202 2 1 0 1.443757 -0.983922 -1.216575 3 1 0 0.318014 0.082896 -2.103479 4 1 0 1.630057 0.790235 -1.118479 5 6 0 0.815683 -0.155887 1.260589 6 1 0 1.530270 0.665130 1.322336 7 1 0 0.145123 -0.133164 2.119858 8 1 0 1.343702 -1.108961 1.223656 9 6 0 -0.994937 -1.130993 -0.098640 10 1 0 -1.651379 -1.100363 0.771225 11 1 0 -1.578248 -1.009235 -1.011569 12 1 0 -0.452940 -2.076547 -0.124755 13 6 0 -0.737139 1.316818 0.037251 14 1 0 -1.322868 1.419374 -0.876490 15 1 0 -1.395253 1.328341 0.906309 16 1 0 -0.010267 2.126234 0.108076 17 7 0 0.000003 -0.000005 -0.000014 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6168294 4.6168045 4.6167532 Standard basis: 6-31G(d,p) (6D, 7F) There are 135 symmetry adapted cartesian basis functions of A symmetry. There are 135 symmetry adapted basis functions of A symmetry. 135 basis functions, 224 primitive gaussians, 135 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 213.0768981631 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 135 RedAO= T EigKep= 6.02D-03 NBF= 135 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 135 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jls12\3rd Yr Labs\3rdyearlab\Project\Onium\JLS_NCH34_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.745911 0.625676 -0.158240 -0.164640 Ang= 83.53 deg. Keep R1 ints in memory in canonical form, NReq=43473520. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -214.181272654 A.U. after 6 cycles NFock= 6 Conv=0.72D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000076410 0.000000579 0.000003835 2 1 -0.000007450 0.000011790 -0.000014739 3 1 -0.000004504 -0.000019380 -0.000003692 4 1 -0.000006587 0.000007779 0.000017158 5 6 -0.000023597 0.000057797 -0.000004853 6 1 0.000009149 0.000005745 0.000017141 7 1 -0.000017010 -0.000007037 0.000000551 8 1 0.000011127 0.000002268 -0.000018542 9 6 -0.000024312 -0.000041022 -0.000057946 10 1 -0.000019801 0.000004687 0.000009096 11 1 0.000013938 -0.000014834 0.000004537 12 1 0.000007567 0.000013077 -0.000015079 13 6 -0.000026772 -0.000033090 0.000058327 14 1 0.000004984 -0.000020127 -0.000002132 15 1 -0.000017315 0.000003064 -0.000006543 16 1 0.000013978 0.000011177 0.000010230 17 7 0.000010195 0.000017527 0.000002652 ------------------------------------------------------------------- Cartesian Forces: Max 0.000076410 RMS 0.000022613 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000075642 RMS 0.000017311 Search for a local minimum. Step number 4 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -3.50D-06 DEPred=-4.78D-06 R= 7.32D-01 TightC=F SS= 1.41D+00 RLast= 7.65D-03 DXNew= 8.4853D-01 2.2960D-02 Trust test= 7.32D-01 RLast= 7.65D-03 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00230 0.00230 0.00230 0.00232 0.04733 Eigenvalues --- 0.04734 0.04734 0.05823 0.05823 0.05824 Eigenvalues --- 0.05824 0.05824 0.05824 0.05824 0.05824 Eigenvalues --- 0.14345 0.14384 0.14483 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16022 0.28515 Eigenvalues --- 0.28519 0.28519 0.33141 0.36933 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37242 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-5.03697844D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.10040 -0.09813 -0.00227 Iteration 1 RMS(Cart)= 0.00049665 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06015 -0.00002 -0.00005 0.00001 -0.00004 2.06011 R2 2.06015 -0.00002 -0.00005 0.00000 -0.00005 2.06011 R3 2.06016 -0.00002 -0.00005 0.00001 -0.00004 2.06011 R4 2.85262 -0.00006 -0.00024 0.00001 -0.00023 2.85239 R5 2.06016 -0.00002 -0.00005 -0.00001 -0.00005 2.06011 R6 2.06016 -0.00002 -0.00005 0.00000 -0.00005 2.06011 R7 2.06016 -0.00002 -0.00005 -0.00001 -0.00005 2.06011 R8 2.85264 -0.00006 -0.00024 -0.00001 -0.00025 2.85239 R9 2.06017 -0.00002 -0.00005 -0.00001 -0.00005 2.06011 R10 2.06016 -0.00002 -0.00005 0.00000 -0.00005 2.06011 R11 2.06016 -0.00002 -0.00005 -0.00001 -0.00006 2.06010 R12 2.85265 -0.00007 -0.00024 -0.00006 -0.00030 2.85236 R13 2.06016 -0.00002 -0.00005 -0.00001 -0.00006 2.06011 R14 2.06016 -0.00002 -0.00005 0.00000 -0.00005 2.06011 R15 2.06016 -0.00002 -0.00005 0.00000 -0.00005 2.06011 R16 2.85267 -0.00008 -0.00024 -0.00007 -0.00030 2.85236 A1 1.92076 -0.00001 -0.00008 -0.00003 -0.00011 1.92065 A2 1.92074 -0.00001 -0.00008 -0.00003 -0.00011 1.92063 A3 1.90040 0.00001 0.00008 0.00006 0.00014 1.90054 A4 1.92076 -0.00001 -0.00008 -0.00005 -0.00013 1.92064 A5 1.90041 0.00001 0.00008 0.00002 0.00010 1.90051 A6 1.90039 0.00001 0.00008 0.00004 0.00012 1.90051 A7 1.92073 -0.00001 -0.00008 0.00000 -0.00008 1.92065 A8 1.92072 -0.00001 -0.00008 0.00001 -0.00007 1.92065 A9 1.90044 0.00000 0.00009 -0.00003 0.00006 1.90050 A10 1.92073 -0.00001 -0.00008 -0.00001 -0.00009 1.92064 A11 1.90042 0.00001 0.00008 0.00000 0.00008 1.90050 A12 1.90043 0.00001 0.00008 0.00002 0.00011 1.90053 A13 1.92075 -0.00001 -0.00008 -0.00003 -0.00011 1.92064 A14 1.92073 -0.00001 -0.00008 0.00001 -0.00007 1.92066 A15 1.90041 0.00001 0.00009 0.00003 0.00012 1.90053 A16 1.92071 0.00000 -0.00008 0.00002 -0.00006 1.92064 A17 1.90042 0.00001 0.00008 0.00001 0.00009 1.90051 A18 1.90044 0.00000 0.00009 -0.00004 0.00005 1.90049 A19 1.92070 0.00000 -0.00008 0.00003 -0.00005 1.92066 A20 1.92072 0.00000 -0.00008 0.00002 -0.00006 1.92066 A21 1.90046 0.00000 0.00009 -0.00006 0.00002 1.90049 A22 1.92075 -0.00001 -0.00008 -0.00002 -0.00010 1.92065 A23 1.90041 0.00001 0.00008 0.00001 0.00009 1.90050 A24 1.90041 0.00001 0.00008 0.00001 0.00010 1.90051 A25 1.91062 0.00000 0.00000 0.00001 0.00001 1.91063 A26 1.91066 0.00000 0.00000 -0.00001 -0.00001 1.91065 A27 1.91064 0.00000 0.00000 -0.00001 -0.00001 1.91064 A28 1.91063 0.00000 0.00000 0.00001 0.00001 1.91064 A29 1.91062 0.00000 0.00000 -0.00003 -0.00003 1.91059 A30 1.91062 0.00000 0.00000 0.00003 0.00003 1.91065 D1 1.04682 0.00000 -0.00007 0.00100 0.00093 1.04775 D2 -1.04758 0.00000 -0.00007 0.00098 0.00092 -1.04667 D3 3.14120 0.00000 -0.00007 0.00096 0.00089 -3.14110 D4 3.14122 0.00000 -0.00006 0.00100 0.00094 -3.14103 D5 1.04682 0.00000 -0.00006 0.00099 0.00092 1.04774 D6 -1.04758 0.00000 -0.00007 0.00097 0.00090 -1.04668 D7 -1.04756 0.00000 -0.00006 0.00098 0.00092 -1.04664 D8 3.14123 0.00000 -0.00006 0.00096 0.00090 -3.14106 D9 1.04682 0.00000 -0.00007 0.00094 0.00088 1.04770 D10 1.04738 0.00000 0.00006 -0.00001 0.00005 1.04743 D11 -3.14139 0.00000 0.00006 0.00000 0.00006 -3.14134 D12 -1.04702 0.00000 0.00006 0.00002 0.00008 -1.04694 D13 -3.14141 0.00000 0.00006 -0.00002 0.00004 -3.14137 D14 -1.04699 0.00000 0.00006 -0.00002 0.00004 -1.04695 D15 1.04738 0.00000 0.00006 0.00000 0.00006 1.04744 D16 -1.04702 0.00000 0.00006 -0.00001 0.00004 -1.04698 D17 1.04739 0.00000 0.00006 -0.00001 0.00005 1.04744 D18 -3.14142 0.00000 0.00006 0.00001 0.00007 -3.14135 D19 -3.14149 0.00000 0.00008 -0.00074 -0.00067 3.14103 D20 1.04730 0.00000 0.00008 -0.00076 -0.00068 1.04662 D21 -1.04707 0.00000 0.00008 -0.00074 -0.00067 -1.04774 D22 -1.04708 0.00000 0.00008 -0.00075 -0.00068 -1.04776 D23 -3.14148 0.00000 0.00008 -0.00077 -0.00069 3.14102 D24 1.04734 0.00000 0.00008 -0.00075 -0.00067 1.04666 D25 1.04730 0.00000 0.00007 -0.00075 -0.00067 1.04662 D26 -1.04710 0.00000 0.00008 -0.00076 -0.00069 -1.04779 D27 -3.14147 0.00000 0.00008 -0.00075 -0.00067 3.14104 D28 1.04759 0.00000 0.00010 -0.00087 -0.00077 1.04682 D29 -3.14122 0.00000 0.00010 -0.00088 -0.00078 3.14118 D30 -1.04684 0.00000 0.00010 -0.00087 -0.00077 -1.04761 D31 -3.14122 0.00000 0.00010 -0.00086 -0.00076 3.14121 D32 -1.04684 0.00000 0.00010 -0.00087 -0.00078 -1.04761 D33 1.04754 0.00000 0.00010 -0.00086 -0.00076 1.04678 D34 -1.04681 0.00000 0.00010 -0.00087 -0.00077 -1.04758 D35 1.04757 0.00000 0.00009 -0.00088 -0.00078 1.04678 D36 -3.14124 0.00000 0.00009 -0.00086 -0.00077 3.14118 Item Value Threshold Converged? Maximum Force 0.000076 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.001499 0.001800 YES RMS Displacement 0.000497 0.001200 YES Predicted change in Energy=-7.048413D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0902 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0902 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0902 -DE/DX = 0.0 ! ! R4 R(1,17) 1.5095 -DE/DX = -0.0001 ! ! R5 R(5,6) 1.0902 -DE/DX = 0.0 ! ! R6 R(5,7) 1.0902 -DE/DX = 0.0 ! ! R7 R(5,8) 1.0902 -DE/DX = 0.0 ! ! R8 R(5,17) 1.5096 -DE/DX = -0.0001 ! ! R9 R(9,10) 1.0902 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0902 -DE/DX = 0.0 ! ! R11 R(9,12) 1.0902 -DE/DX = 0.0 ! ! R12 R(9,17) 1.5096 -DE/DX = -0.0001 ! ! R13 R(13,14) 1.0902 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0902 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0902 -DE/DX = 0.0 ! ! R16 R(13,17) 1.5096 -DE/DX = -0.0001 ! ! A1 A(2,1,3) 110.0513 -DE/DX = 0.0 ! ! A2 A(2,1,4) 110.0503 -DE/DX = 0.0 ! ! A3 A(2,1,17) 108.8849 -DE/DX = 0.0 ! ! A4 A(3,1,4) 110.0516 -DE/DX = 0.0 ! ! A5 A(3,1,17) 108.8855 -DE/DX = 0.0 ! ! A6 A(4,1,17) 108.8845 -DE/DX = 0.0 ! ! A7 A(6,5,7) 110.0495 -DE/DX = 0.0 ! ! A8 A(6,5,8) 110.0492 -DE/DX = 0.0 ! ! A9 A(6,5,17) 108.8874 -DE/DX = 0.0 ! ! A10 A(7,5,8) 110.0495 -DE/DX = 0.0 ! ! A11 A(7,5,17) 108.8861 -DE/DX = 0.0 ! ! A12 A(8,5,17) 108.8864 -DE/DX = 0.0 ! ! A13 A(10,9,11) 110.0508 -DE/DX = 0.0 ! ! A14 A(10,9,12) 110.0498 -DE/DX = 0.0 ! ! A15 A(10,9,17) 108.8857 -DE/DX = 0.0 ! ! A16 A(11,9,12) 110.0485 -DE/DX = 0.0 ! ! A17 A(11,9,17) 108.886 -DE/DX = 0.0 ! ! A18 A(12,9,17) 108.8874 -DE/DX = 0.0 ! ! A19 A(14,13,15) 110.0482 -DE/DX = 0.0 ! ! A20 A(14,13,16) 110.0492 -DE/DX = 0.0 ! ! A21 A(14,13,17) 108.8885 -DE/DX = 0.0 ! ! A22 A(15,13,16) 110.0509 -DE/DX = 0.0 ! ! A23 A(15,13,17) 108.8856 -DE/DX = 0.0 ! ! A24 A(16,13,17) 108.8858 -DE/DX = 0.0 ! ! A25 A(1,17,5) 109.4705 -DE/DX = 0.0 ! ! A26 A(1,17,9) 109.4726 -DE/DX = 0.0 ! ! A27 A(1,17,13) 109.4718 -DE/DX = 0.0 ! ! A28 A(5,17,9) 109.4711 -DE/DX = 0.0 ! ! A29 A(5,17,13) 109.4705 -DE/DX = 0.0 ! ! A30 A(9,17,13) 109.4707 -DE/DX = 0.0 ! ! D1 D(2,1,17,5) 59.9781 -DE/DX = 0.0 ! ! D2 D(2,1,17,9) -60.0222 -DE/DX = 0.0 ! ! D3 D(2,1,17,13) -180.0228 -DE/DX = 0.0 ! ! D4 D(3,1,17,5) -180.0213 -DE/DX = 0.0 ! ! D5 D(3,1,17,9) 59.9784 -DE/DX = 0.0 ! ! D6 D(3,1,17,13) -60.0222 -DE/DX = 0.0 ! ! D7 D(4,1,17,5) -60.0207 -DE/DX = 0.0 ! ! D8 D(4,1,17,9) -180.0209 -DE/DX = 0.0 ! ! D9 D(4,1,17,13) 59.9785 -DE/DX = 0.0 ! ! D10 D(6,5,17,1) 60.0102 -DE/DX = 0.0 ! ! D11 D(6,5,17,9) -179.9886 -DE/DX = 0.0 ! ! D12 D(6,5,17,13) -59.9898 -DE/DX = 0.0 ! ! D13 D(7,5,17,1) -179.9896 -DE/DX = 0.0 ! ! D14 D(7,5,17,9) -59.9884 -DE/DX = 0.0 ! ! D15 D(7,5,17,13) 60.0105 -DE/DX = 0.0 ! ! D16 D(8,5,17,1) -59.9899 -DE/DX = 0.0 ! ! D17 D(8,5,17,9) 60.0113 -DE/DX = 0.0 ! ! D18 D(8,5,17,13) -179.9899 -DE/DX = 0.0 ! ! D19 D(10,9,17,1) 180.006 -DE/DX = 0.0 ! ! D20 D(10,9,17,5) 60.006 -DE/DX = 0.0 ! ! D21 D(10,9,17,13) -59.9927 -DE/DX = 0.0 ! ! D22 D(11,9,17,1) -59.9933 -DE/DX = 0.0 ! ! D23 D(11,9,17,5) 180.0067 -DE/DX = 0.0 ! ! D24 D(11,9,17,13) 60.008 -DE/DX = 0.0 ! ! D25 D(12,9,17,1) 60.0056 -DE/DX = 0.0 ! ! D26 D(12,9,17,5) -59.9943 -DE/DX = 0.0 ! ! D27 D(12,9,17,13) 180.0069 -DE/DX = 0.0 ! ! D28 D(14,13,17,1) 60.0224 -DE/DX = 0.0 ! ! D29 D(14,13,17,5) 180.0215 -DE/DX = 0.0 ! ! D30 D(14,13,17,9) -59.9794 -DE/DX = 0.0 ! ! D31 D(15,13,17,1) 180.0214 -DE/DX = 0.0 ! ! D32 D(15,13,17,5) -59.9795 -DE/DX = 0.0 ! ! D33 D(15,13,17,9) 60.0196 -DE/DX = 0.0 ! ! D34 D(16,13,17,1) -59.9779 -DE/DX = 0.0 ! ! D35 D(16,13,17,5) 60.0212 -DE/DX = 0.0 ! ! D36 D(16,13,17,9) 180.0203 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.580769 0.634666 0.000011 2 1 0 -0.933620 0.118490 0.893075 3 1 0 -0.933649 1.666161 0.000488 4 1 0 -0.933618 0.119312 -0.893530 5 6 0 1.431957 -0.788540 -0.000122 6 1 0 1.063489 -1.293044 -0.893555 7 1 0 2.522088 -0.777408 0.000064 8 1 0 1.063187 -1.293294 0.893047 9 6 0 1.431990 1.346190 1.232605 10 1 0 2.522126 1.340712 1.222877 11 1 0 1.063267 2.372088 1.223117 12 1 0 1.063478 0.824757 2.116246 13 6 0 1.431968 1.346393 -1.232493 14 1 0 1.063686 2.372448 -1.222616 15 1 0 2.522098 1.340492 -1.223028 16 1 0 1.063023 0.825366 -2.116192 17 7 0 0.928774 0.634682 0.000007 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090186 0.000000 3 H 1.090186 1.786616 0.000000 4 H 1.090187 1.786606 1.786620 0.000000 5 C 2.465073 2.686347 3.409054 2.686693 0.000000 6 H 2.686655 3.028684 3.680322 2.446055 1.090191 7 H 3.409058 3.679948 4.232392 3.680288 1.090188 8 H 2.686473 2.445480 3.679998 3.028951 1.090192 9 C 2.465108 2.686753 2.686400 3.409074 2.465093 10 H 3.409085 3.680323 3.680018 4.232395 2.686616 11 H 2.686537 3.029057 2.445573 3.680047 3.409078 12 H 2.686659 2.446091 3.028682 3.680327 2.686544 13 C 2.465103 3.409075 2.686752 2.686377 2.465092 14 H 2.686808 3.680449 2.446256 3.028885 3.409099 15 H 3.409077 4.232396 3.680386 3.679922 2.686389 16 H 2.686398 3.679939 3.028856 2.445402 2.686737 17 N 1.509543 2.128976 2.128983 2.128972 1.509554 6 7 8 9 10 6 H 0.000000 7 H 1.786602 0.000000 8 H 1.786602 1.786602 0.000000 9 C 3.409092 2.686473 2.686669 0.000000 10 H 3.680160 2.445752 3.029072 1.090192 0.000000 11 H 4.232434 3.680128 3.680213 1.090190 1.786619 12 H 3.680216 3.028647 2.445886 1.090190 1.786609 13 C 2.686500 2.686650 3.409086 2.465098 2.686507 14 H 3.680233 3.680146 4.232457 2.686441 3.028524 15 H 3.028466 2.445702 3.680085 2.686727 2.445905 16 H 2.445916 3.029240 3.680250 3.409081 3.680209 17 N 2.129021 2.129001 2.129009 1.509559 2.129004 11 12 13 14 15 11 H 0.000000 12 H 1.786592 0.000000 13 C 2.686636 3.409097 0.000000 14 H 2.445733 3.680129 1.090192 0.000000 15 H 3.029192 3.680260 1.090188 1.786589 0.000000 16 H 3.680127 4.232438 1.090189 1.786600 1.786616 17 N 2.129006 2.129024 1.509567 2.129046 2.129006 16 17 16 H 0.000000 17 N 2.129009 0.000000 Stoichiometry C4H12N(1+) Framework group C1[X(C4H12N)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.916394 -0.029934 -1.199202 2 1 0 1.443757 -0.983922 -1.216575 3 1 0 0.318014 0.082896 -2.103479 4 1 0 1.630057 0.790235 -1.118479 5 6 0 0.815683 -0.155887 1.260589 6 1 0 1.530270 0.665130 1.322336 7 1 0 0.145123 -0.133164 2.119858 8 1 0 1.343702 -1.108961 1.223656 9 6 0 -0.994937 -1.130993 -0.098640 10 1 0 -1.651379 -1.100363 0.771225 11 1 0 -1.578248 -1.009235 -1.011569 12 1 0 -0.452940 -2.076547 -0.124755 13 6 0 -0.737139 1.316818 0.037251 14 1 0 -1.322868 1.419374 -0.876490 15 1 0 -1.395253 1.328341 0.906309 16 1 0 -0.010267 2.126234 0.108076 17 7 0 0.000003 -0.000005 -0.000014 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6168294 4.6168045 4.6167532 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.64878 -10.41435 -10.41435 -10.41435 -10.41433 Alpha occ. eigenvalues -- -1.19636 -0.92552 -0.92552 -0.92552 -0.80744 Alpha occ. eigenvalues -- -0.69892 -0.69892 -0.69892 -0.62246 -0.62246 Alpha occ. eigenvalues -- -0.58035 -0.58035 -0.58035 -0.57932 -0.57932 Alpha occ. eigenvalues -- -0.57932 Alpha virt. eigenvalues -- -0.13304 -0.06867 -0.06664 -0.06664 -0.06664 Alpha virt. eigenvalues -- -0.02633 -0.02633 -0.02632 -0.01161 -0.01161 Alpha virt. eigenvalues -- -0.00429 -0.00428 -0.00428 0.03886 0.03886 Alpha virt. eigenvalues -- 0.03886 0.29164 0.29164 0.29164 0.29680 Alpha virt. eigenvalues -- 0.29680 0.37125 0.44842 0.44842 0.44842 Alpha virt. eigenvalues -- 0.54823 0.54824 0.54824 0.62479 0.62479 Alpha virt. eigenvalues -- 0.62480 0.67850 0.67851 0.67851 0.67961 Alpha virt. eigenvalues -- 0.73001 0.73118 0.73118 0.73119 0.73827 Alpha virt. eigenvalues -- 0.73827 0.77915 0.77915 0.77915 1.03591 Alpha virt. eigenvalues -- 1.03591 1.27488 1.27488 1.27489 1.30282 Alpha virt. eigenvalues -- 1.30282 1.30283 1.58812 1.61869 1.61870 Alpha virt. eigenvalues -- 1.61871 1.63904 1.63905 1.69270 1.69270 Alpha virt. eigenvalues -- 1.69271 1.82224 1.82224 1.82224 1.83658 Alpha virt. eigenvalues -- 1.86848 1.86848 1.86849 1.90596 1.91314 Alpha virt. eigenvalues -- 1.91314 1.91314 1.92354 1.92354 2.10500 Alpha virt. eigenvalues -- 2.10500 2.10501 2.21819 2.21820 2.21821 Alpha virt. eigenvalues -- 2.40717 2.40717 2.44136 2.44137 2.44137 Alpha virt. eigenvalues -- 2.47224 2.47831 2.47832 2.47833 2.66402 Alpha virt. eigenvalues -- 2.66402 2.66403 2.71254 2.71255 2.75260 Alpha virt. eigenvalues -- 2.75260 2.75261 2.95977 3.03757 3.03757 Alpha virt. eigenvalues -- 3.03758 3.20519 3.20520 3.20520 3.23321 Alpha virt. eigenvalues -- 3.23322 3.23322 3.32438 3.32438 3.96304 Alpha virt. eigenvalues -- 4.31121 4.33171 4.33171 4.33172 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.928669 0.390117 0.390117 0.390117 -0.045908 -0.002987 2 H 0.390117 0.499900 -0.023034 -0.023035 -0.002990 -0.000389 3 H 0.390117 -0.023034 0.499899 -0.023034 0.003861 0.000010 4 H 0.390117 -0.023035 -0.023034 0.499902 -0.002987 0.003154 5 C -0.045908 -0.002990 0.003861 -0.002987 4.928687 0.390115 6 H -0.002987 -0.000389 0.000010 0.003154 0.390115 0.499896 7 H 0.003861 0.000011 -0.000192 0.000010 0.390115 -0.023035 8 H -0.002990 0.003157 0.000010 -0.000389 0.390115 -0.023035 9 C -0.045908 -0.002987 -0.002989 0.003861 -0.045906 0.003860 10 H 0.003860 0.000010 0.000011 -0.000192 -0.002989 0.000010 11 H -0.002990 -0.000388 0.003157 0.000010 0.003860 -0.000192 12 H -0.002986 0.003154 -0.000389 0.000010 -0.002987 0.000010 13 C -0.045905 0.003861 -0.002985 -0.002991 -0.045906 -0.002987 14 H -0.002986 0.000010 0.003152 -0.000389 0.003860 0.000010 15 H 0.003860 -0.000192 0.000010 0.000011 -0.002988 -0.000389 16 H -0.002990 0.000011 -0.000389 0.003158 -0.002988 0.003155 17 N 0.240644 -0.028838 -0.028839 -0.028839 0.240652 -0.028837 7 8 9 10 11 12 1 C 0.003861 -0.002990 -0.045908 0.003860 -0.002990 -0.002986 2 H 0.000011 0.003157 -0.002987 0.000010 -0.000388 0.003154 3 H -0.000192 0.000010 -0.002989 0.000011 0.003157 -0.000389 4 H 0.000010 -0.000389 0.003861 -0.000192 0.000010 0.000010 5 C 0.390115 0.390115 -0.045906 -0.002989 0.003860 -0.002987 6 H -0.023035 -0.023035 0.003860 0.000010 -0.000192 0.000010 7 H 0.499899 -0.023035 -0.002988 0.003156 0.000010 -0.000389 8 H -0.023035 0.499899 -0.002988 -0.000388 0.000010 0.003155 9 C -0.002988 -0.002988 4.928670 0.390116 0.390115 0.390115 10 H 0.003156 -0.000388 0.390116 0.499900 -0.023034 -0.023035 11 H 0.000010 0.000010 0.390115 -0.023034 0.499903 -0.023037 12 H -0.000389 0.003155 0.390115 -0.023035 -0.023037 0.499901 13 C -0.002989 0.003860 -0.045906 -0.002987 -0.002990 0.003860 14 H 0.000010 -0.000192 -0.002988 -0.000389 0.003156 0.000011 15 H 0.003156 0.000011 -0.002988 0.003154 -0.000388 0.000010 16 H -0.000388 0.000010 0.003860 0.000010 0.000010 -0.000192 17 N -0.028838 -0.028837 0.240646 -0.028837 -0.028837 -0.028836 13 14 15 16 17 1 C -0.045905 -0.002986 0.003860 -0.002990 0.240644 2 H 0.003861 0.000010 -0.000192 0.000011 -0.028838 3 H -0.002985 0.003152 0.000010 -0.000389 -0.028839 4 H -0.002991 -0.000389 0.000011 0.003158 -0.028839 5 C -0.045906 0.003860 -0.002988 -0.002988 0.240652 6 H -0.002987 0.000010 -0.000389 0.003155 -0.028837 7 H -0.002989 0.000010 0.003156 -0.000388 -0.028838 8 H 0.003860 -0.000192 0.000011 0.000010 -0.028837 9 C -0.045906 -0.002988 -0.002988 0.003860 0.240646 10 H -0.002987 -0.000389 0.003154 0.000010 -0.028837 11 H -0.002990 0.003156 -0.000388 0.000010 -0.028837 12 H 0.003860 0.000011 0.000010 -0.000192 -0.028836 13 C 4.928677 0.390115 0.390115 0.390115 0.240649 14 H 0.390115 0.499897 -0.023037 -0.023035 -0.028835 15 H 0.390115 -0.023037 0.499902 -0.023033 -0.028838 16 H 0.390115 -0.023035 -0.023033 0.499899 -0.028837 17 N 0.240649 -0.028835 -0.028838 -0.028837 6.780546 Mulliken charges: 1 1 C -0.195596 2 H 0.181624 3 H 0.181624 4 H 0.181623 5 C -0.195616 6 H 0.181629 7 H 0.181626 8 H 0.181627 9 C -0.195596 10 H 0.181624 11 H 0.181623 12 H 0.181624 13 C -0.195607 14 H 0.181630 15 H 0.181625 16 H 0.181624 17 N -0.397088 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.349275 5 C 0.349266 9 C 0.349275 13 C 0.349272 17 N -0.397088 Electronic spatial extent (au): = 447.1678 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.8373 YY= -25.8373 ZZ= -25.8376 XY= 0.0000 XZ= 0.0001 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0001 YY= 0.0001 ZZ= -0.0002 XY= 0.0000 XZ= 0.0001 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0274 YYY= 0.3111 ZZZ= 0.1040 XYY= -0.9412 XXY= -0.1988 XXZ= -0.0918 XZZ= 0.9681 YZZ= -0.1122 YYZ= -0.0120 XYZ= -0.1027 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -180.6392 YYYY= -171.4256 ZZZZ= -171.6305 XXXY= 1.9825 XXXZ= -0.6473 YYYX= -1.0224 YYYZ= 0.9225 ZZZX= 0.2267 ZZZY= -1.0735 XXYY= -54.3310 XXZZ= -54.1241 YYZZ= -63.3354 XXYZ= 0.1507 YYXZ= 0.4223 ZZXY= -0.9605 N-N= 2.130768981631D+02 E-N=-9.116142703281D+02 KE= 2.120109207881D+02 1|1| IMPERIAL COLLEGE-CHWS-290|FOpt|RB3LYP|6-31G(d,p)|C4H12N1(1+)|JLS1 2|16-Dec-2014|0||# opt b3lyp/6-31g(d,p) geom=connectivity integral=gri d=ultrafine||NCH34 Optimisation||1,1|C,-0.5807694949,0.6346659148,0.00 00108781|H,-0.9336201732,0.1184900757,0.8930753884|H,-0.933649012,1.66 61605374,0.0004877783|H,-0.9336182271,0.1193115637,-0.8935302963|C,1.4 319570203,-0.7885398692,-0.0001219494|H,1.0634892009,-1.293044332,-0.8 935552749|H,2.5220878305,-0.7774078271,0.0000640897|H,1.0631869832,-1. 2932937298,0.8930468329|C,1.4319904332,1.3461896631,1.2326048333|H,2.5 22125754,1.3407119458,1.2228767952|H,1.0632667097,2.3720879905,1.22311 7169|H,1.0634783742,0.8247572798,2.1162463772|C,1.4319675267,1.3463928 726,-1.2324931043|H,1.0636858338,2.3724479244,-1.2226158529|H,2.522098 101,1.3404923546,-1.2230284473|H,1.0630233436,0.8253660584,-2.11619201 22|N,0.9287739861,0.6346820374,0.0000067869||Version=EM64W-G09RevD.01| State=1-A|HF=-214.1812727|RMSD=7.155e-009|RMSF=2.261e-005|Dipole=0.000 0106,0.0000046,-0.0000004|Quadrupole=-0.0001706,0.0001016,0.0000689,0. 0000902,0.0000032,-0.0000196|PG=C01 [X(C4H12N1)]||@ What some people mistake for the high cost of living is really the cost of living high. -- Doug Larson Job cpu time: 0 days 0 hours 1 minutes 54.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 16 13:37:49 2014.