Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 12276. 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 23-May-2019 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\cg1417\2nd Year Inorganic Comp\CG_NMe4_OPT.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; -------------------- [NMe4]+ Optimisation -------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C -0.47737 1.14391 1.2574 H 0.59263 1.14373 1.2575 H -0.83386 2.15278 1.25731 H -0.8342 0.63963 2.13106 C -0.4774 -1.03398 0. H -0.83404 -1.53836 0.87367 H -0.8341 -1.53838 -0.87363 H 0.5926 -1.03399 -0.00004 C -2.53071 0.41798 0. H -2.88737 1.42679 0.00003 H -2.88738 -0.0864 -0.87366 H -2.88739 -0.08645 0.87364 C -0.47737 1.14391 -1.2574 H 0.59263 1.14559 -1.25643 H -0.83244 0.63839 -2.13105 H -0.83562 2.15216 -1.25838 N -0.99071 0.41796 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) 109.4712 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) 109.4713 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) 109.4712 estimate D2E/DX2 ! ! D1 D(2,1,17,5) 59.9889 estimate D2E/DX2 ! ! D2 D(2,1,17,9) 179.9889 estimate D2E/DX2 ! ! D3 D(2,1,17,13) -60.0111 estimate D2E/DX2 ! ! D4 D(3,1,17,5) 179.9889 estimate D2E/DX2 ! ! D5 D(3,1,17,9) -60.0111 estimate D2E/DX2 ! ! D6 D(3,1,17,13) 59.9889 estimate D2E/DX2 ! ! D7 D(4,1,17,5) -60.0111 estimate D2E/DX2 ! ! D8 D(4,1,17,9) 59.9889 estimate D2E/DX2 ! ! D9 D(4,1,17,13) 179.9889 estimate D2E/DX2 ! ! D10 D(6,5,17,1) 59.9978 estimate D2E/DX2 ! ! D11 D(6,5,17,9) -60.0021 estimate D2E/DX2 ! ! D12 D(6,5,17,13) 179.9979 estimate D2E/DX2 ! ! D13 D(7,5,17,1) 179.9979 estimate D2E/DX2 ! ! D14 D(7,5,17,9) 59.9979 estimate D2E/DX2 ! ! D15 D(7,5,17,13) -60.0021 estimate D2E/DX2 ! ! D16 D(8,5,17,1) -60.0021 estimate D2E/DX2 ! ! D17 D(8,5,17,9) 179.9979 estimate D2E/DX2 ! ! D18 D(8,5,17,13) 59.9979 estimate D2E/DX2 ! ! D19 D(10,9,17,1) 59.9985 estimate D2E/DX2 ! ! D20 D(10,9,17,5) 179.9985 estimate D2E/DX2 ! ! D21 D(10,9,17,13) -60.0015 estimate D2E/DX2 ! ! D22 D(11,9,17,1) 179.9985 estimate D2E/DX2 ! ! D23 D(11,9,17,5) -60.0015 estimate D2E/DX2 ! ! D24 D(11,9,17,13) 59.9985 estimate D2E/DX2 ! ! D25 D(12,9,17,1) -60.0015 estimate D2E/DX2 ! ! D26 D(12,9,17,5) 59.9985 estimate D2E/DX2 ! ! D27 D(12,9,17,13) 179.9985 estimate D2E/DX2 ! ! D28 D(14,13,17,1) 59.8889 estimate D2E/DX2 ! ! D29 D(14,13,17,5) -60.1111 estimate D2E/DX2 ! ! D30 D(14,13,17,9) 179.8889 estimate D2E/DX2 ! ! D31 D(15,13,17,1) 179.8889 estimate D2E/DX2 ! ! D32 D(15,13,17,5) 59.8889 estimate D2E/DX2 ! ! D33 D(15,13,17,9) -60.1111 estimate D2E/DX2 ! ! D34 D(16,13,17,1) -60.1111 estimate D2E/DX2 ! ! D35 D(16,13,17,5) 179.8889 estimate D2E/DX2 ! ! D36 D(16,13,17,9) 59.8889 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 -0.477370 1.143913 1.257405 2 1 0 0.592630 1.143730 1.257502 3 1 0 -0.833865 2.152779 1.257307 4 1 0 -0.834202 0.639627 2.131056 5 6 0 -0.477396 -1.033976 0.000000 6 1 0 -0.834038 -1.538363 0.873670 7 1 0 -0.834100 -1.538385 -0.873633 8 1 0 0.592604 -1.033989 -0.000038 9 6 0 -2.530712 0.417976 0.000000 10 1 0 -2.887366 1.426786 0.000027 11 1 0 -2.887385 -0.086400 -0.873665 12 1 0 -2.887385 -0.086446 0.873638 13 6 0 -0.477370 1.143913 -1.257405 14 1 0 0.592628 1.145594 -1.256427 15 1 0 -0.832445 0.638386 -2.131055 16 1 0 -0.835620 2.152157 -1.258384 17 7 0 -0.990712 0.417957 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 2.514809 2.732887 3.444314 2.733067 0.000000 6 H 2.732960 3.062080 3.711025 2.514888 1.070000 7 H 3.444314 3.710935 4.262112 3.711050 1.070000 8 H 2.732995 2.514730 3.710959 3.062405 1.070000 9 C 2.514809 3.444314 2.733067 2.732888 2.514810 10 H 2.732965 3.711029 2.514893 3.062089 3.444314 11 H 3.444314 4.262112 3.711052 3.710933 2.732990 12 H 2.732990 3.710956 3.062397 2.514725 2.732966 13 C 2.514810 2.733068 2.732888 3.444315 2.514809 14 H 2.732078 2.513930 3.060746 3.710376 2.733877 15 H 3.444314 3.710597 3.711386 4.262112 2.732077 16 H 2.733879 3.063741 2.515692 3.711611 3.444313 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 2.732995 2.732960 3.444314 0.000000 10 H 3.710999 3.710986 4.262112 1.070000 0.000000 11 H 3.062288 2.514804 3.710993 1.070000 1.747303 12 H 2.514815 3.062199 3.710993 1.070000 1.747303 13 C 3.444314 2.732994 2.732960 2.514809 2.732990 14 H 3.711646 3.063630 2.515769 3.444313 3.710540 15 H 3.710338 2.513850 3.060855 2.733878 3.063623 16 H 4.262111 3.710543 3.711439 2.732078 2.513846 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 2.732965 3.444314 0.000000 14 H 3.711443 4.262111 1.070000 0.000000 15 H 2.515775 3.711649 1.070000 1.747303 0.000000 16 H 3.060863 3.710337 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 -0.873213 -0.169694 -1.257101 2 1 0 -1.312726 -1.145259 -1.257046 3 1 0 -1.646480 0.569873 -1.256735 4 1 0 -0.267145 -0.051598 -2.130963 5 6 0 1.112758 -1.064598 -0.000387 6 1 0 1.718841 -0.946717 -0.874268 7 1 0 1.719493 -0.946670 0.873035 8 1 0 0.673090 -2.040094 -0.000196 9 6 0 0.632793 1.403985 -0.000220 10 1 0 -0.140358 2.143673 0.000022 11 1 0 1.239485 1.521898 0.873234 12 1 0 1.238919 1.521880 -0.874069 13 6 0 -0.872338 -0.169694 1.257708 14 1 0 -1.313550 -1.144492 1.256884 15 1 0 -0.265253 -0.053710 2.131147 16 1 0 -1.644316 0.571217 1.258956 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 210.8242937176 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=43473790. 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) = -214.175559593 A.U. after 11 cycles NFock= 11 Conv=0.42D-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 -- 1.94452 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 4.904607 0.392624 0.392626 0.392625 -0.041131 -0.002402 2 H 0.392624 0.496427 -0.024314 -0.024314 -0.002403 -0.000330 3 H 0.392626 -0.024314 0.496425 -0.024314 0.003393 0.000004 4 H 0.392625 -0.024314 -0.024314 0.496426 -0.002405 0.002703 5 C -0.041131 -0.002403 0.003393 -0.002405 4.904572 0.392626 6 H -0.002402 -0.000330 0.000004 0.002703 0.392626 0.496436 7 H 0.003393 0.000004 -0.000165 0.000004 0.392625 -0.024315 8 H -0.002405 0.002703 0.000004 -0.000330 0.392627 -0.024316 9 C -0.041132 0.003393 -0.002404 -0.002403 -0.041132 -0.002405 10 H -0.002403 0.000004 0.002703 -0.000330 0.003393 0.000004 11 H 0.003393 -0.000165 0.000004 0.000004 -0.002405 -0.000330 12 H -0.002406 0.000004 -0.000330 0.002703 -0.002403 0.002703 13 C -0.041133 -0.002411 -0.002397 0.003393 -0.041131 0.003393 14 H -0.002406 0.002708 -0.000332 0.000004 -0.002401 0.000003 15 H 0.003393 0.000004 0.000004 -0.000165 -0.002407 0.000004 16 H -0.002401 -0.000329 0.002698 0.000003 0.003393 -0.000165 17 N 0.240170 -0.026902 -0.026905 -0.026904 0.240162 -0.026904 7 8 9 10 11 12 1 C 0.003393 -0.002405 -0.041132 -0.002403 0.003393 -0.002406 2 H 0.000004 0.002703 0.003393 0.000004 -0.000165 0.000004 3 H -0.000165 0.000004 -0.002404 0.002703 0.000004 -0.000330 4 H 0.000004 -0.000330 -0.002403 -0.000330 0.000004 0.002703 5 C 0.392625 0.392627 -0.041132 0.003393 -0.002405 -0.002403 6 H -0.024315 -0.024316 -0.002405 0.000004 -0.000330 0.002703 7 H 0.496436 -0.024315 -0.002403 0.000004 0.002703 -0.000330 8 H -0.024315 0.496434 0.003393 -0.000165 0.000004 0.000004 9 C -0.002403 0.003393 4.904599 0.392625 0.392626 0.392626 10 H 0.000004 -0.000165 0.392625 0.496429 -0.024314 -0.024313 11 H 0.002703 0.000004 0.392626 -0.024314 0.496427 -0.024315 12 H -0.000330 0.000004 0.392626 -0.024313 -0.024315 0.496428 13 C -0.002412 -0.002396 -0.041132 -0.002411 -0.002396 0.003393 14 H -0.000329 0.002698 0.003393 0.000004 0.000004 -0.000165 15 H 0.002708 -0.000332 -0.002401 -0.000329 0.002698 0.000003 16 H 0.000004 0.000004 -0.002407 0.002708 -0.000332 0.000004 17 N -0.026902 -0.026904 0.240168 -0.026902 -0.026906 -0.026903 13 14 15 16 17 1 C -0.041133 -0.002406 0.003393 -0.002401 0.240170 2 H -0.002411 0.002708 0.000004 -0.000329 -0.026902 3 H -0.002397 -0.000332 0.000004 0.002698 -0.026905 4 H 0.003393 0.000004 -0.000165 0.000003 -0.026904 5 C -0.041131 -0.002401 -0.002407 0.003393 0.240162 6 H 0.003393 0.000003 0.000004 -0.000165 -0.026904 7 H -0.002412 -0.000329 0.002708 0.000004 -0.026902 8 H -0.002396 0.002698 -0.000332 0.000004 -0.026904 9 C -0.041132 0.003393 -0.002401 -0.002407 0.240168 10 H -0.002411 0.000004 -0.000329 0.002708 -0.026902 11 H -0.002396 0.000004 0.002698 -0.000332 -0.026906 12 H 0.003393 -0.000165 0.000003 0.000004 -0.026903 13 C 4.904607 0.392625 0.392625 0.392626 0.240170 14 H 0.392625 0.496427 -0.024315 -0.024314 -0.026904 15 H 0.392625 -0.024315 0.496426 -0.024313 -0.026904 16 H 0.392626 -0.024314 -0.024313 0.496425 -0.026902 17 N 0.240170 -0.026904 -0.026904 -0.026902 6.781736 Mulliken charges: 1 1 C -0.195012 2 H 0.183297 3 H 0.183300 4 H 0.183300 5 C -0.194975 6 H 0.183292 7 H 0.183289 8 H 0.183293 9 C -0.195002 10 H 0.183295 11 H 0.183300 12 H 0.183297 13 C -0.195012 14 H 0.183300 15 H 0.183300 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 0.354886 5 C 0.354900 9 C 0.354890 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= 0.2071 YYY= 1.0624 ZZZ= 0.0019 XYY= 1.6766 XXY= -0.6947 XXZ= -0.0006 XZZ= -1.8840 YZZ= -0.3676 YYZ= -0.0014 XYZ= -0.0019 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -181.8936 YYYY= -172.6022 ZZZZ= -173.2889 XXXY= -3.5413 XXXZ= 0.0061 YYYX= 1.6689 YYYZ= 0.0067 ZZZX= -0.0017 ZZZY= -0.0096 XXYY= -55.4737 XXZZ= -54.7869 YYZZ= -64.0784 XXYZ= 0.0028 YYXZ= -0.0044 ZZXY= 1.8725 N-N= 2.108242937176D+02 E-N=-9.072956293646D+02 KE= 2.121355821024D+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 -0.007601386 -0.010731515 -0.018603861 2 1 0.014433782 -0.001617618 -0.002795732 3 1 -0.006333060 0.013071283 -0.002798831 4 1 -0.006337433 -0.008955510 0.009921089 5 6 -0.007587836 0.021489506 0.000002406 6 1 -0.006333998 -0.004105335 0.012718640 7 1 -0.006336846 -0.004105858 -0.012715929 8 1 0.014432746 0.003232416 -0.000001554 9 6 0.022786246 -0.000005542 -0.000002393 10 1 -0.001761878 0.014687085 0.000001437 11 1 -0.001766479 -0.007343045 -0.012720230 12 1 -0.001766002 -0.007345719 0.012717644 13 6 -0.007597379 -0.010734459 0.018603879 14 1 0.014434822 -0.001597382 0.002807309 15 1 -0.006317770 -0.008969310 -0.009921112 16 1 -0.006351942 0.013063534 0.002787202 17 7 0.000004414 -0.000032532 0.000000037 ------------------------------------------------------------------- Cartesian Forces: Max 0.022786246 RMS 0.009601965 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017508442 RMS 0.006967009 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=-1.21092099D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03879658 RMS(Int)= 0.00033591 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 0.01443 0.00000 0.03755 0.03755 2.05956 R2 2.02201 0.01443 0.00000 0.03755 0.03755 2.05956 R3 2.02201 0.01443 0.00000 0.03755 0.03755 2.05956 R4 2.91018 -0.01748 0.00000 -0.05881 -0.05881 2.85137 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 0.01444 0.00000 0.03755 0.03755 2.05956 R10 2.02201 0.01444 0.00000 0.03755 0.03755 2.05956 R11 2.02201 0.01444 0.00000 0.03755 0.03755 2.05956 R12 2.91018 -0.01749 0.00000 -0.05884 -0.05884 2.85134 R13 2.02201 0.01444 0.00000 0.03755 0.03755 2.05956 R14 2.02201 0.01443 0.00000 0.03755 0.03755 2.05956 R15 2.02201 0.01443 0.00000 0.03755 0.03755 2.05955 R16 2.91018 -0.01748 0.00000 -0.05881 -0.05881 2.85137 A1 1.91063 0.00327 0.00000 0.01898 0.01878 1.92941 A2 1.91063 0.00327 0.00000 0.01898 0.01877 1.92941 A3 1.91063 -0.00327 0.00000 -0.01897 -0.01917 1.89147 A4 1.91063 0.00327 0.00000 0.01897 0.01877 1.92940 A5 1.91063 -0.00327 0.00000 -0.01898 -0.01917 1.89146 A6 1.91063 -0.00327 0.00000 -0.01897 -0.01917 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 -0.01922 1.89142 A10 1.91063 0.00327 0.00000 0.01900 0.01880 1.92943 A11 1.91063 -0.00327 0.00000 -0.01902 -0.01922 1.89142 A12 1.91063 -0.00327 0.00000 -0.01897 -0.01916 1.89147 A13 1.91063 0.00327 0.00000 0.01898 0.01878 1.92942 A14 1.91063 0.00327 0.00000 0.01899 0.01879 1.92942 A15 1.91063 -0.00327 0.00000 -0.01902 -0.01922 1.89142 A16 1.91063 0.00327 0.00000 0.01898 0.01878 1.92941 A17 1.91063 -0.00326 0.00000 -0.01897 -0.01916 1.89147 A18 1.91063 -0.00326 0.00000 -0.01897 -0.01916 1.89147 A19 1.91063 0.00327 0.00000 0.01897 0.01877 1.92940 A20 1.91063 0.00327 0.00000 0.01898 0.01878 1.92941 A21 1.91063 -0.00327 0.00000 -0.01897 -0.01917 1.89147 A22 1.91063 0.00327 0.00000 0.01897 0.01877 1.92940 A23 1.91063 -0.00327 0.00000 -0.01897 -0.01917 1.89147 A24 1.91063 -0.00327 0.00000 -0.01898 -0.01917 1.89146 A25 1.91063 0.00000 0.00000 0.00003 0.00003 1.91066 A26 1.91063 0.00000 0.00000 -0.00003 -0.00003 1.91061 A27 1.91063 0.00000 0.00000 -0.00002 -0.00002 1.91062 A28 1.91063 0.00000 0.00000 0.00002 0.00002 1.91065 A29 1.91063 0.00000 0.00000 0.00003 0.00003 1.91066 A30 1.91063 0.00000 0.00000 -0.00003 -0.00003 1.91061 D1 1.04700 0.00000 0.00000 -0.00001 -0.00001 1.04699 D2 3.14140 0.00000 0.00000 0.00001 0.00001 3.14141 D3 -1.04739 0.00000 0.00000 -0.00005 -0.00005 -1.04744 D4 3.14140 0.00000 0.00000 -0.00001 -0.00001 3.14139 D5 -1.04739 0.00000 0.00000 0.00001 0.00001 -1.04738 D6 1.04700 0.00000 0.00000 -0.00004 -0.00004 1.04696 D7 -1.04739 0.00000 0.00000 -0.00001 -0.00001 -1.04740 D8 1.04700 0.00000 0.00000 0.00001 0.00001 1.04701 D9 3.14140 0.00000 0.00000 -0.00005 -0.00005 3.14135 D10 1.04716 0.00000 0.00000 -0.00005 -0.00005 1.04711 D11 -1.04724 0.00000 0.00000 -0.00004 -0.00005 -1.04728 D12 3.14156 0.00000 0.00000 -0.00004 -0.00004 3.14152 D13 3.14156 0.00000 0.00000 -0.00007 -0.00007 3.14148 D14 1.04716 0.00000 0.00000 -0.00007 -0.00007 1.04709 D15 -1.04723 0.00000 0.00000 -0.00006 -0.00006 -1.04730 D16 -1.04724 0.00000 0.00000 -0.00006 -0.00006 -1.04729 D17 3.14156 0.00000 0.00000 -0.00005 -0.00005 3.14150 D18 1.04716 0.00000 0.00000 -0.00005 -0.00005 1.04711 D19 1.04717 0.00000 0.00000 -0.00008 -0.00008 1.04709 D20 3.14157 0.00000 0.00000 -0.00006 -0.00006 3.14151 D21 -1.04722 0.00000 0.00000 -0.00003 -0.00003 -1.04725 D22 3.14157 0.00000 0.00000 -0.00009 -0.00009 3.14147 D23 -1.04722 0.00000 0.00000 -0.00007 -0.00007 -1.04729 D24 1.04717 0.00000 0.00000 -0.00004 -0.00004 1.04713 D25 -1.04722 0.00000 0.00000 -0.00008 -0.00008 -1.04730 D26 1.04717 0.00000 0.00000 -0.00005 -0.00005 1.04712 D27 3.14157 0.00000 0.00000 -0.00002 -0.00002 3.14154 D28 1.04526 0.00001 0.00000 0.00039 0.00039 1.04565 D29 -1.04914 0.00000 0.00000 0.00035 0.00035 -1.04878 D30 3.13965 0.00000 0.00000 0.00033 0.00033 3.13999 D31 3.13965 0.00001 0.00000 0.00039 0.00039 3.14004 D32 1.04526 0.00000 0.00000 0.00035 0.00035 1.04561 D33 -1.04914 0.00000 0.00000 0.00033 0.00033 -1.04880 D34 -1.04914 0.00001 0.00000 0.00038 0.00038 -1.04875 D35 3.13965 0.00000 0.00000 0.00035 0.00035 3.14000 D36 1.04526 0.00000 0.00000 0.00033 0.00033 1.04558 Item Value Threshold Converged? Maximum Force 0.017508 0.000450 NO RMS Force 0.006967 0.000300 NO Maximum Displacement 0.094977 0.001800 NO RMS Displacement 0.039165 0.001200 NO Predicted change in Energy=-6.293160D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.487787 1.129259 1.231986 2 1 0 0.601883 1.118657 1.214033 3 1 0 -0.860716 2.153177 1.213747 4 1 0 -0.861044 0.601799 2.109644 5 6 0 -0.487735 -1.004622 0.000023 6 1 0 -0.860767 -1.500813 0.895819 7 1 0 -0.860896 -1.500887 -0.895676 8 1 0 0.601932 -0.983729 -0.000055 9 6 0 -2.499561 0.417925 -0.000023 10 1 0 -2.843035 1.452259 0.000046 11 1 0 -2.843087 -0.099156 -0.895812 12 1 0 -2.843114 -0.099286 0.895679 13 6 0 -0.487749 1.129231 -1.231986 14 1 0 0.601921 1.120235 -1.213073 15 1 0 -0.859464 0.600682 -2.109643 16 1 0 -0.862190 2.152613 -1.214708 17 7 0 -0.990695 0.417917 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089870 0.000000 3 H 1.089870 1.791488 0.000000 4 H 1.089871 1.791485 1.791481 0.000000 5 C 2.463976 2.677573 3.403517 2.677769 0.000000 6 H 2.677573 3.016990 3.667795 2.427828 1.089867 7 H 3.403501 3.667780 4.219223 3.667866 1.089865 8 H 2.677710 2.427763 3.667810 3.017454 1.089867 9 C 2.463955 3.403515 2.677713 2.677544 2.463957 10 H 2.677536 3.667767 2.427745 3.016947 3.403483 11 H 3.403523 4.219282 3.667839 3.667779 2.677699 12 H 2.677684 3.667798 3.017393 2.427722 2.677619 13 C 2.463972 2.677764 2.677532 3.403532 2.463975 14 H 2.676912 2.427107 3.015913 3.667355 2.678426 15 H 3.403531 3.667514 3.668128 4.219288 2.676915 16 H 2.678384 3.018503 2.428455 3.668289 3.403515 17 N 1.508878 2.121608 2.121604 2.121608 1.508836 6 7 8 9 10 6 H 0.000000 7 H 1.791495 0.000000 8 H 1.791495 1.791496 0.000000 9 C 2.677636 2.677547 3.403512 0.000000 10 H 3.667754 3.667732 4.219222 1.089871 0.000000 11 H 3.017313 2.427742 3.667834 1.089873 1.791494 12 H 2.427751 3.017056 3.667823 1.089871 1.791494 13 C 3.403502 2.677660 2.677622 2.463955 2.677615 14 H 3.668347 3.018419 2.428595 3.403515 3.667372 15 H 3.667300 2.426996 3.016024 2.678398 3.018365 16 H 4.219223 3.667403 3.668198 2.676861 2.426905 17 N 2.121532 2.121531 2.121573 1.508865 2.121562 11 12 13 14 15 11 H 0.000000 12 H 1.791491 0.000000 13 C 2.677605 3.403522 0.000000 14 H 3.668195 4.219281 1.089871 0.000000 15 H 2.428564 3.668350 1.089871 1.791485 0.000000 16 H 3.015976 3.667267 1.089869 1.791488 1.791482 17 N 2.121603 2.121602 1.508878 2.121609 2.121608 16 17 16 H 0.000000 17 N 2.121603 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 -1.241860 0.753831 0.407683 2 1 0 -1.218453 0.895763 1.488018 3 1 0 -1.243437 1.715818 -0.104563 4 1 0 -2.111900 0.164809 0.118026 5 6 0 0.027431 -1.338217 0.696497 6 1 0 -0.861293 -1.896554 0.402832 7 1 0 0.929905 -1.866653 0.389736 8 1 0 0.032412 -1.165403 1.772564 9 6 0 -0.007274 -0.210670 -1.494056 10 1 0 -0.027197 0.765434 -1.978456 11 1 0 0.895799 -0.755578 -1.768568 12 1 0 -0.895392 -0.785703 -1.755599 13 6 0 1.221703 0.795061 0.389875 14 1 0 1.208222 0.937964 1.470253 15 1 0 2.106713 0.234561 0.089182 16 1 0 1.184617 1.755710 -0.123536 17 7 0 0.000001 -0.000028 0.000017 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6303937 4.6303870 4.6303426 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 213.3530041781 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: "\\icnas3.cc.ic.ac.uk\cg1417\2nd Year Inorganic Comp\CG_NMe4_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.567186 0.430694 -0.563979 0.418008 Ang= 110.89 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=43473790. 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) = -214.181108169 A.U. after 10 cycles NFock= 10 Conv=0.87D-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 -0.000852586 -0.001194761 -0.002079170 2 1 0.000100458 0.000720357 0.001249306 3 1 0.000649265 0.000338387 0.001249628 4 1 0.000645659 0.000915020 0.000916991 5 6 -0.000847537 0.002404376 0.000008879 6 1 0.000650941 -0.001256775 -0.000333329 7 1 0.000650073 -0.001260889 0.000333078 8 1 0.000101471 -0.001443186 -0.000002672 9 6 0.002541111 0.000001983 -0.000004543 10 1 -0.001399208 -0.000391616 0.000002134 11 1 -0.001394581 0.000195964 0.000335275 12 1 -0.001394398 0.000193663 -0.000335205 13 6 -0.000847732 -0.001202061 0.002076606 14 1 0.000100882 0.000715764 -0.001254528 15 1 0.000640363 0.000916435 -0.000912929 16 1 0.000656017 0.000339437 -0.001245575 17 7 -0.000000196 0.000007900 -0.000003947 ------------------------------------------------------------------- Cartesian Forces: Max 0.002541111 RMS 0.001000989 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001652440 RMS 0.000900085 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 0.36401 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=-2.42362245D-04 EMin= 2.29999881D-03 Quartic linear search produced a step of -0.07899. Iteration 1 RMS(Cart)= 0.00805761 RMS(Int)= 0.00002894 Iteration 2 RMS(Cart)= 0.00002558 RMS(Int)= 0.00001238 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001238 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 0.00409 0.00112 2.06068 R3 2.05956 0.00007 -0.00297 0.00409 0.00112 2.06068 R4 2.85137 0.00164 0.00465 -0.00087 0.00377 2.85514 R5 2.05955 0.00007 -0.00297 0.00409 0.00112 2.06067 R6 2.05955 0.00008 -0.00297 0.00409 0.00113 2.06068 R7 2.05955 0.00007 -0.00297 0.00408 0.00112 2.06067 R8 2.85129 0.00165 0.00465 -0.00084 0.00381 2.85510 R9 2.05956 0.00007 -0.00297 0.00407 0.00111 2.06067 R10 2.05956 0.00007 -0.00297 0.00408 0.00111 2.06067 R11 2.05956 0.00007 -0.00297 0.00408 0.00111 2.06067 R12 2.85134 0.00165 0.00465 -0.00085 0.00379 2.85514 R13 2.05956 0.00007 -0.00297 0.00408 0.00112 2.06068 R14 2.05956 0.00007 -0.00297 0.00408 0.00111 2.06067 R15 2.05955 0.00007 -0.00297 0.00408 0.00112 2.06067 R16 2.85137 0.00164 0.00465 -0.00088 0.00376 2.85513 A1 1.92941 -0.00149 -0.00148 -0.00655 -0.00805 1.92136 A2 1.92941 -0.00149 -0.00148 -0.00655 -0.00805 1.92136 A3 1.89147 0.00155 0.00151 0.00681 0.00830 1.89977 A4 1.92940 -0.00149 -0.00148 -0.00654 -0.00804 1.92136 A5 1.89146 0.00155 0.00151 0.00685 0.00834 1.89980 A6 1.89147 0.00155 0.00151 0.00683 0.00832 1.89978 A7 1.92943 -0.00149 -0.00149 -0.00656 -0.00807 1.92136 A8 1.92943 -0.00149 -0.00148 -0.00657 -0.00807 1.92136 A9 1.89142 0.00156 0.00152 0.00689 0.00838 1.89980 A10 1.92943 -0.00149 -0.00149 -0.00659 -0.00810 1.92134 A11 1.89142 0.00156 0.00152 0.00690 0.00839 1.89981 A12 1.89147 0.00155 0.00151 0.00679 0.00828 1.89975 A13 1.92942 -0.00149 -0.00148 -0.00656 -0.00806 1.92135 A14 1.92942 -0.00149 -0.00148 -0.00656 -0.00807 1.92135 A15 1.89142 0.00156 0.00152 0.00688 0.00837 1.89979 A16 1.92941 -0.00149 -0.00148 -0.00655 -0.00805 1.92136 A17 1.89147 0.00155 0.00151 0.00683 0.00832 1.89979 A18 1.89147 0.00155 0.00151 0.00682 0.00831 1.89978 A19 1.92940 -0.00149 -0.00148 -0.00654 -0.00805 1.92136 A20 1.92941 -0.00149 -0.00148 -0.00656 -0.00807 1.92135 A21 1.89147 0.00155 0.00151 0.00683 0.00832 1.89979 A22 1.92940 -0.00148 -0.00148 -0.00652 -0.00802 1.92138 A23 1.89147 0.00155 0.00151 0.00680 0.00830 1.89976 A24 1.89146 0.00155 0.00151 0.00684 0.00833 1.89979 A25 1.91066 0.00000 0.00000 -0.00002 -0.00003 1.91063 A26 1.91061 0.00000 0.00000 0.00001 0.00001 1.91062 A27 1.91062 0.00000 0.00000 -0.00002 -0.00002 1.91060 A28 1.91065 0.00000 0.00000 0.00004 0.00003 1.91068 A29 1.91066 0.00000 0.00000 -0.00002 -0.00002 1.91064 A30 1.91061 0.00000 0.00000 0.00002 0.00002 1.91063 D1 1.04699 0.00000 0.00000 -0.00041 -0.00041 1.04658 D2 3.14141 0.00000 0.00000 -0.00038 -0.00038 3.14103 D3 -1.04744 0.00000 0.00000 -0.00036 -0.00036 -1.04780 D4 3.14139 0.00000 0.00000 -0.00041 -0.00041 3.14098 D5 -1.04738 0.00000 0.00000 -0.00038 -0.00038 -1.04776 D6 1.04696 0.00000 0.00000 -0.00037 -0.00036 1.04660 D7 -1.04740 0.00000 0.00000 -0.00040 -0.00039 -1.04780 D8 1.04701 0.00000 0.00000 -0.00036 -0.00036 1.04665 D9 3.14135 0.00000 0.00000 -0.00035 -0.00034 3.14100 D10 1.04711 0.00000 0.00000 -0.00034 -0.00034 1.04677 D11 -1.04728 0.00000 0.00000 -0.00036 -0.00036 -1.04764 D12 3.14152 0.00000 0.00000 -0.00039 -0.00039 3.14113 D13 3.14148 0.00000 0.00001 -0.00029 -0.00029 3.14120 D14 1.04709 0.00000 0.00001 -0.00031 -0.00030 1.04679 D15 -1.04730 0.00000 0.00000 -0.00034 -0.00033 -1.04763 D16 -1.04729 0.00000 0.00000 -0.00033 -0.00033 -1.04762 D17 3.14150 0.00000 0.00000 -0.00034 -0.00034 3.14116 D18 1.04711 0.00000 0.00000 -0.00038 -0.00037 1.04674 D19 1.04709 0.00000 0.00001 -0.00046 -0.00045 1.04663 D20 3.14151 0.00000 0.00000 -0.00047 -0.00046 3.14105 D21 -1.04725 0.00000 0.00000 -0.00045 -0.00045 -1.04771 D22 3.14147 0.00000 0.00001 -0.00045 -0.00044 3.14103 D23 -1.04729 0.00000 0.00001 -0.00045 -0.00045 -1.04774 D24 1.04713 0.00000 0.00000 -0.00044 -0.00044 1.04669 D25 -1.04730 0.00000 0.00001 -0.00046 -0.00045 -1.04775 D26 1.04712 0.00000 0.00000 -0.00046 -0.00046 1.04666 D27 3.14154 0.00000 0.00000 -0.00045 -0.00045 3.14109 D28 1.04565 0.00000 -0.00003 0.00197 0.00194 1.04759 D29 -1.04878 0.00001 -0.00003 0.00202 0.00199 -1.04679 D30 3.13999 0.00000 -0.00003 0.00198 0.00195 -3.14125 D31 3.14004 0.00000 -0.00003 0.00196 0.00193 -3.14121 D32 1.04561 0.00001 -0.00003 0.00201 0.00199 1.04760 D33 -1.04880 0.00000 -0.00003 0.00197 0.00194 -1.04686 D34 -1.04875 0.00000 -0.00003 0.00198 0.00195 -1.04680 D35 3.14000 0.00001 -0.00003 0.00203 0.00201 -3.14118 D36 1.04558 0.00000 -0.00003 0.00199 0.00197 1.04755 Item Value Threshold Converged? Maximum Force 0.001652 0.000450 NO RMS Force 0.000900 0.000300 NO Maximum Displacement 0.020803 0.001800 NO RMS Displacement 0.008064 0.001200 NO Predicted change in Energy=-1.631843D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.487328 1.130351 1.233600 2 1 0 0.603069 1.124066 1.223747 3 1 0 -0.856024 2.156538 1.222935 4 1 0 -0.856863 0.608814 2.117090 5 6 0 -0.486859 -1.006431 0.000158 6 1 0 -0.855519 -1.510464 0.894105 7 1 0 -0.856058 -1.510874 -0.893340 8 1 0 0.603533 -0.994375 -0.000186 9 6 0 -2.501597 0.417739 -0.000147 10 1 0 -2.854043 1.449668 0.000296 11 1 0 -2.853768 -0.097884 -0.894134 12 1 0 -2.853926 -0.098699 0.893308 13 6 0 -0.487082 1.130163 -1.233614 14 1 0 0.603316 1.124080 -1.223454 15 1 0 -0.856275 0.608354 -2.117082 16 1 0 -0.855956 2.156287 -1.223273 17 7 0 -0.990724 0.417927 -0.000006 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090460 0.000000 3 H 1.090463 1.787443 0.000000 4 H 1.090464 1.787442 1.787446 0.000000 5 C 2.467228 2.687774 3.411134 2.688367 0.000000 6 H 2.687884 3.029339 3.681715 2.446841 1.090460 7 H 3.411144 3.681578 4.234209 3.681815 1.090463 8 H 2.688246 2.446591 3.681655 3.030813 1.090459 9 C 2.467231 3.411125 2.688357 2.687816 2.467272 10 H 2.687813 3.681640 2.446751 3.029287 3.411156 11 H 3.411137 4.234184 3.681763 3.681647 2.688397 12 H 2.688335 3.681734 3.030901 2.446728 2.687880 13 C 2.467214 2.688325 2.687787 3.411123 2.467230 14 H 2.688244 2.447201 3.029927 3.681963 2.687895 15 H 3.411110 3.681954 3.681383 4.234172 2.688253 16 H 2.687872 3.030205 2.446208 3.681399 3.411128 17 N 1.510874 2.129879 2.129905 2.129894 1.510852 6 7 8 9 10 6 H 0.000000 7 H 1.787445 0.000000 8 H 1.787440 1.787428 0.000000 9 C 2.688350 2.687962 3.411144 0.000000 10 H 3.681762 3.681758 4.234169 1.090457 0.000000 11 H 3.030871 2.446914 3.681817 1.090461 1.787436 12 H 2.446775 3.029492 3.681656 1.090461 1.787431 13 C 3.411135 2.688308 2.687833 2.467237 2.688331 14 H 3.681450 3.030136 2.446269 3.411141 3.681970 15 H 3.681934 2.447177 3.030022 2.687905 3.030210 16 H 4.234188 3.681972 3.681402 2.688256 2.447199 17 N 2.129883 2.129895 2.129848 1.510873 2.129894 11 12 13 14 15 11 H 0.000000 12 H 1.787442 0.000000 13 C 2.687852 3.411136 0.000000 14 H 3.681450 4.234193 1.090462 0.000000 15 H 2.446293 3.681437 1.090460 1.787442 0.000000 16 H 3.029995 3.681950 1.090461 1.787436 1.787453 17 N 2.129897 2.129890 1.510869 2.129892 2.129871 16 17 16 H 0.000000 17 N 2.129892 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 -0.032526 0.564197 1.401181 2 1 0 0.902420 1.092736 1.589929 3 1 0 -0.874827 1.251702 1.484694 4 1 0 -0.147907 -0.257150 2.109127 5 6 0 1.163528 -0.954792 -0.131576 6 1 0 1.039070 -1.763349 0.589429 7 1 0 1.177217 -1.355948 -1.145477 8 1 0 2.088290 -0.412970 0.069281 9 6 0 -1.289822 -0.736726 -0.276327 10 1 0 -2.122066 -0.038994 -0.178161 11 1 0 -1.255800 -1.138891 -1.289348 12 1 0 -1.393911 -1.547662 0.445236 13 6 0 0.158810 1.127332 -0.993274 14 1 0 1.092103 1.651474 -0.785071 15 1 0 0.180668 0.709256 -2.000169 16 1 0 -0.685238 1.809903 -0.889417 17 7 0 0.000006 -0.000024 -0.000010 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6102468 4.6101581 4.6101445 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 212.9402532251 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: "\\icnas3.cc.ic.ac.uk\cg1417\2nd Year Inorganic Comp\CG_NMe4_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.735361 0.067567 -0.642156 -0.205703 Ang= 85.32 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=43473790. 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) = -214.181268728 A.U. after 9 cycles NFock= 9 Conv=0.83D-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 -0.000225379 -0.000326180 -0.000555329 2 1 -0.000213842 0.000030932 0.000050179 3 1 0.000095905 -0.000197084 0.000049843 4 1 0.000100957 0.000136826 -0.000145567 5 6 -0.000227115 0.000642065 -0.000008525 6 1 0.000096082 0.000057589 -0.000191879 7 1 0.000097053 0.000061478 0.000191987 8 1 -0.000216624 -0.000056488 0.000002434 9 6 0.000683593 -0.000004040 0.000001621 10 1 0.000019182 -0.000218096 -0.000003055 11 1 0.000022855 0.000111620 0.000193644 12 1 0.000022072 0.000111612 -0.000192202 13 6 -0.000224094 -0.000316341 0.000555453 14 1 -0.000217702 0.000031160 -0.000047217 15 1 0.000102733 0.000140340 0.000134817 16 1 0.000092602 -0.000198048 -0.000049719 17 7 -0.000008278 -0.000007347 0.000013514 ------------------------------------------------------------------- Cartesian Forces: Max 0.000683593 RMS 0.000219308 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000747881 RMS 0.000185826 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= 9.84D-01 TightC=F SS= 1.41D+00 RLast= 4.15D-02 DXNew= 8.4853D-01 1.2453D-01 Trust test= 9.84D-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 0.05831 0.05831 0.05831 Eigenvalues --- 0.14384 0.14384 0.15106 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 0.34505 0.37205 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37235 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-5.11239375D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.98988 0.01012 Iteration 1 RMS(Cart)= 0.00097763 RMS(Int)= 0.00000044 Iteration 2 RMS(Cart)= 0.00000055 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06067 -0.00021 -0.00001 -0.00050 -0.00051 2.06016 R2 2.06068 -0.00022 -0.00001 -0.00050 -0.00052 2.06016 R3 2.06068 -0.00022 -0.00001 -0.00051 -0.00052 2.06016 R4 2.85514 -0.00074 -0.00004 -0.00244 -0.00247 2.85266 R5 2.06067 -0.00022 -0.00001 -0.00050 -0.00051 2.06016 R6 2.06068 -0.00022 -0.00001 -0.00051 -0.00052 2.06016 R7 2.06067 -0.00022 -0.00001 -0.00050 -0.00052 2.06015 R8 2.85510 -0.00075 -0.00004 -0.00246 -0.00250 2.85259 R9 2.06067 -0.00021 -0.00001 -0.00049 -0.00050 2.06016 R10 2.06067 -0.00022 -0.00001 -0.00051 -0.00052 2.06015 R11 2.06067 -0.00022 -0.00001 -0.00050 -0.00052 2.06016 R12 2.85514 -0.00075 -0.00004 -0.00246 -0.00250 2.85263 R13 2.06068 -0.00022 -0.00001 -0.00051 -0.00052 2.06016 R14 2.06067 -0.00021 -0.00001 -0.00049 -0.00050 2.06017 R15 2.06067 -0.00022 -0.00001 -0.00051 -0.00052 2.06015 R16 2.85513 -0.00073 -0.00004 -0.00240 -0.00244 2.85269 A1 1.92136 -0.00006 0.00008 -0.00071 -0.00063 1.92073 A2 1.92136 -0.00006 0.00008 -0.00072 -0.00063 1.92072 A3 1.89977 0.00006 -0.00008 0.00076 0.00067 1.90044 A4 1.92136 -0.00005 0.00008 -0.00071 -0.00063 1.92073 A5 1.89980 0.00005 -0.00008 0.00071 0.00063 1.90043 A6 1.89978 0.00006 -0.00008 0.00072 0.00064 1.90042 A7 1.92136 -0.00005 0.00008 -0.00069 -0.00061 1.92075 A8 1.92136 -0.00005 0.00008 -0.00071 -0.00062 1.92074 A9 1.89980 0.00005 -0.00008 0.00069 0.00060 1.90040 A10 1.92134 -0.00005 0.00008 -0.00068 -0.00059 1.92074 A11 1.89981 0.00005 -0.00008 0.00069 0.00060 1.90041 A12 1.89975 0.00006 -0.00008 0.00076 0.00067 1.90042 A13 1.92135 -0.00005 0.00008 -0.00071 -0.00063 1.92072 A14 1.92135 -0.00005 0.00008 -0.00069 -0.00060 1.92074 A15 1.89979 0.00006 -0.00008 0.00072 0.00064 1.90043 A16 1.92136 -0.00005 0.00008 -0.00069 -0.00061 1.92075 A17 1.89979 0.00005 -0.00008 0.00070 0.00062 1.90041 A18 1.89978 0.00005 -0.00008 0.00072 0.00063 1.90041 A19 1.92136 -0.00006 0.00008 -0.00073 -0.00065 1.92071 A20 1.92135 -0.00005 0.00008 -0.00070 -0.00062 1.92073 A21 1.89979 0.00006 -0.00008 0.00073 0.00064 1.90043 A22 1.92138 -0.00006 0.00008 -0.00074 -0.00066 1.92072 A23 1.89976 0.00007 -0.00008 0.00080 0.00071 1.90047 A24 1.89979 0.00005 -0.00008 0.00070 0.00062 1.90041 A25 1.91063 0.00000 0.00000 0.00001 0.00001 1.91064 A26 1.91062 0.00000 0.00000 0.00001 0.00001 1.91062 A27 1.91060 0.00000 0.00000 0.00002 0.00002 1.91062 A28 1.91068 0.00000 0.00000 -0.00002 -0.00002 1.91066 A29 1.91064 0.00000 0.00000 0.00001 0.00001 1.91065 A30 1.91063 0.00000 0.00000 -0.00002 -0.00002 1.91061 D1 1.04658 0.00000 0.00000 0.00066 0.00066 1.04725 D2 3.14103 0.00000 0.00000 0.00064 0.00064 -3.14151 D3 -1.04780 0.00000 0.00000 0.00063 0.00064 -1.04716 D4 3.14098 0.00000 0.00000 0.00067 0.00067 -3.14154 D5 -1.04776 0.00000 0.00000 0.00065 0.00065 -1.04711 D6 1.04660 0.00000 0.00000 0.00064 0.00064 1.04724 D7 -1.04780 0.00000 0.00000 0.00065 0.00066 -1.04714 D8 1.04665 0.00000 0.00000 0.00063 0.00064 1.04728 D9 3.14100 0.00000 0.00000 0.00063 0.00063 -3.14155 D10 1.04677 0.00000 0.00000 0.00029 0.00029 1.04706 D11 -1.04764 0.00000 0.00000 0.00029 0.00029 -1.04734 D12 3.14113 0.00000 0.00000 0.00032 0.00032 3.14145 D13 3.14120 0.00000 0.00000 0.00026 0.00026 3.14146 D14 1.04679 0.00000 0.00000 0.00026 0.00026 1.04706 D15 -1.04763 0.00000 0.00000 0.00029 0.00029 -1.04734 D16 -1.04762 0.00000 0.00000 0.00029 0.00030 -1.04732 D17 3.14116 0.00000 0.00000 0.00029 0.00030 3.14146 D18 1.04674 0.00000 0.00000 0.00032 0.00033 1.04706 D19 1.04663 0.00000 0.00000 0.00051 0.00051 1.04715 D20 3.14105 0.00000 0.00000 0.00050 0.00051 3.14156 D21 -1.04771 0.00000 0.00000 0.00049 0.00050 -1.04721 D22 3.14103 0.00000 0.00000 0.00049 0.00049 3.14152 D23 -1.04774 0.00000 0.00000 0.00048 0.00049 -1.04725 D24 1.04669 0.00000 0.00000 0.00047 0.00048 1.04717 D25 -1.04775 0.00000 0.00000 0.00049 0.00049 -1.04726 D26 1.04666 0.00000 0.00000 0.00049 0.00049 1.04716 D27 3.14109 0.00000 0.00000 0.00047 0.00048 3.14157 D28 1.04759 0.00000 -0.00002 -0.00109 -0.00111 1.04648 D29 -1.04679 0.00000 -0.00002 -0.00111 -0.00113 -1.04792 D30 -3.14125 0.00000 -0.00002 -0.00108 -0.00110 3.14084 D31 -3.14121 0.00000 -0.00002 -0.00107 -0.00109 3.14088 D32 1.04760 0.00000 -0.00002 -0.00110 -0.00112 1.04648 D33 -1.04686 0.00000 -0.00002 -0.00106 -0.00108 -1.04794 D34 -1.04680 0.00000 -0.00002 -0.00108 -0.00110 -1.04790 D35 -3.14118 0.00000 -0.00002 -0.00110 -0.00112 3.14088 D36 1.04755 0.00000 -0.00002 -0.00107 -0.00109 1.04646 Item Value Threshold Converged? Maximum Force 0.000748 0.000450 NO RMS Force 0.000186 0.000300 YES Maximum Displacement 0.002523 0.001800 NO RMS Displacement 0.000978 0.001200 YES Predicted change in Energy=-4.780276D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.487633 1.129624 1.232552 2 1 0 0.602503 1.124174 1.222962 3 1 0 -0.856361 2.155519 1.222878 4 1 0 -0.856232 0.608295 2.116218 5 6 0 -0.487462 -1.005247 0.000090 6 1 0 -0.856004 -1.509785 0.893472 7 1 0 -0.856129 -1.509951 -0.893144 8 1 0 0.602667 -0.994058 0.000017 9 6 0 -2.500262 0.417881 -0.000088 10 1 0 -2.853177 1.449370 -0.000114 11 1 0 -2.853060 -0.097867 -0.893420 12 1 0 -2.853175 -0.097881 0.893193 13 6 0 -0.487496 1.129544 -1.232555 14 1 0 0.602635 1.124695 -1.222489 15 1 0 -0.855414 0.607790 -2.116262 16 1 0 -0.856791 2.155235 -1.223313 17 7 0 -0.990714 0.417923 0.000004 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090192 0.000000 3 H 1.090190 1.786605 0.000000 4 H 1.090190 1.786602 1.786605 0.000000 5 C 2.465084 2.686610 3.409067 2.686542 0.000000 6 H 2.686477 3.028787 3.680077 2.445685 1.090190 7 H 3.409066 3.680235 4.232402 3.680112 1.090188 8 H 2.686620 2.445915 3.680216 3.028899 1.090186 9 C 2.465088 3.409084 2.686530 2.686604 2.465088 10 H 2.686541 3.680135 2.445738 3.028871 3.409069 11 H 3.409067 4.232419 3.680119 3.680205 2.686587 12 H 2.686582 3.680201 3.028823 2.445864 2.686549 13 C 2.465107 2.686576 2.686603 3.409097 2.465105 14 H 2.686249 2.445451 3.028380 3.679935 2.686942 15 H 3.409125 3.680026 3.680397 4.232480 2.686302 16 H 2.686899 3.029338 2.446191 3.680420 3.409071 17 N 1.509565 2.129028 2.129017 2.129011 1.509528 6 7 8 9 10 6 H 0.000000 7 H 1.786616 0.000000 8 H 1.786605 1.786608 0.000000 9 C 2.686621 2.686496 3.409068 0.000000 10 H 3.680190 3.680120 4.232399 1.090192 0.000000 11 H 3.028981 2.445754 3.680141 1.090186 1.786600 12 H 2.445846 3.028719 3.680182 1.090188 1.786613 13 C 3.409083 2.686638 2.686517 2.465089 2.686567 14 H 3.680408 3.029491 2.446147 3.409079 3.679980 15 H 3.680030 2.445576 3.028292 2.686965 3.029422 16 H 4.232393 3.680027 3.680299 2.686201 2.445408 17 N 2.128964 2.128972 2.128979 1.509549 2.129003 11 12 13 14 15 11 H 0.000000 12 H 1.786614 0.000000 13 C 2.686529 3.409078 0.000000 14 H 3.680322 4.232425 1.090189 0.000000 15 H 2.446197 3.680467 1.090197 1.786597 0.000000 16 H 3.028265 3.679902 1.090186 1.786599 1.786602 17 N 2.128985 2.128991 1.509580 2.129031 2.129069 16 17 16 H 0.000000 17 N 2.129012 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 0.906631 1.042761 -0.607803 2 1 0 1.006434 0.844706 -1.675198 3 1 0 0.467027 2.027822 -0.449949 4 1 0 1.882257 0.987064 -0.124516 5 6 0 0.596806 -1.370395 -0.211161 6 1 0 1.574895 -1.407113 0.268950 7 1 0 -0.064883 -2.115417 0.231129 8 1 0 0.698942 -1.549676 -1.281643 9 6 0 -0.147541 0.262090 1.479284 10 1 0 -0.578897 1.253271 1.620738 11 1 0 -0.803519 -0.495684 1.908208 12 1 0 0.836302 0.212499 1.946300 13 6 0 -1.355901 0.065550 -0.660319 14 1 0 -1.238289 -0.124171 -1.727411 15 1 0 -2.002212 -0.691197 -0.215184 16 1 0 -1.778120 1.058023 -0.501468 17 7 0 0.000013 -0.000023 0.000006 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6168383 4.6167778 4.6167749 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 213.0769177295 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: "\\icnas3.cc.ic.ac.uk\cg1417\2nd Year Inorganic Comp\CG_NMe4_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.633515 0.451522 -0.625256 0.061983 Ang= 101.38 deg. Keep R1 ints in memory in canonical form, NReq=43473790. 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) = -214.181272310 A.U. after 6 cycles NFock= 6 Conv=0.66D-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 -0.000026893 -0.000032430 -0.000053370 2 1 -0.000020524 0.000002669 0.000004203 3 1 0.000011922 -0.000016982 0.000004122 4 1 0.000007269 0.000014910 -0.000011190 5 6 -0.000025840 0.000065677 0.000002726 6 1 0.000013974 -0.000004746 -0.000015841 7 1 0.000009309 -0.000001061 0.000016544 8 1 -0.000015655 -0.000011259 0.000001860 9 6 0.000064547 -0.000002223 0.000003922 10 1 -0.000000276 -0.000023393 0.000000562 11 1 -0.000003934 0.000007365 0.000017126 12 1 -0.000000716 0.000010814 -0.000019977 13 6 -0.000024634 -0.000040852 0.000062966 14 1 -0.000019034 -0.000002808 -0.000002499 15 1 0.000003903 0.000013332 0.000019402 16 1 0.000014653 -0.000010553 -0.000008515 17 7 0.000011929 0.000031541 -0.000022039 ------------------------------------------------------------------- Cartesian Forces: Max 0.000065677 RMS 0.000022980 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000085902 RMS 0.000017538 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= -3.58D-06 DEPred=-4.78D-06 R= 7.49D-01 TightC=F SS= 1.41D+00 RLast= 7.42D-03 DXNew= 8.4853D-01 2.2258D-02 Trust test= 7.49D-01 RLast= 7.42D-03 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00230 0.00230 0.00230 0.00232 0.04733 Eigenvalues --- 0.04733 0.04734 0.05823 0.05824 0.05824 Eigenvalues --- 0.05824 0.05824 0.05824 0.05824 0.05824 Eigenvalues --- 0.14326 0.14384 0.14500 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16035 0.28509 Eigenvalues --- 0.28519 0.28519 0.33171 0.36915 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37254 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-5.20869248D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.09986 -0.09758 -0.00229 Iteration 1 RMS(Cart)= 0.00050552 RMS(Int)= 0.00000028 Iteration 2 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06016 -0.00002 -0.00005 -0.00001 -0.00006 2.06011 R2 2.06016 -0.00002 -0.00005 -0.00001 -0.00006 2.06010 R3 2.06016 -0.00002 -0.00005 0.00000 -0.00005 2.06011 R4 2.85266 -0.00007 -0.00024 -0.00005 -0.00028 2.85238 R5 2.06016 -0.00002 -0.00005 0.00001 -0.00004 2.06012 R6 2.06016 -0.00002 -0.00005 0.00001 -0.00004 2.06011 R7 2.06015 -0.00002 -0.00005 0.00001 -0.00004 2.06011 R8 2.85259 -0.00005 -0.00024 0.00003 -0.00021 2.85238 R9 2.06016 -0.00002 -0.00005 -0.00001 -0.00006 2.06010 R10 2.06015 -0.00002 -0.00005 0.00001 -0.00004 2.06011 R11 2.06016 -0.00002 -0.00005 -0.00001 -0.00006 2.06010 R12 2.85263 -0.00006 -0.00024 0.00000 -0.00024 2.85239 R13 2.06016 -0.00002 -0.00005 0.00000 -0.00005 2.06011 R14 2.06017 -0.00002 -0.00005 -0.00002 -0.00007 2.06011 R15 2.06015 -0.00001 -0.00005 0.00001 -0.00004 2.06012 R16 2.85269 -0.00009 -0.00023 -0.00011 -0.00034 2.85235 A1 1.92073 -0.00001 -0.00008 0.00000 -0.00009 1.92064 A2 1.92072 -0.00001 -0.00008 0.00002 -0.00006 1.92066 A3 1.90044 0.00000 0.00009 -0.00003 0.00006 1.90050 A4 1.92073 -0.00001 -0.00008 0.00001 -0.00007 1.92066 A5 1.90043 0.00001 0.00008 0.00000 0.00008 1.90051 A6 1.90042 0.00001 0.00008 0.00001 0.00009 1.90051 A7 1.92075 -0.00001 -0.00008 -0.00003 -0.00011 1.92064 A8 1.92074 -0.00001 -0.00008 -0.00005 -0.00013 1.92060 A9 1.90040 0.00002 0.00008 0.00009 0.00017 1.90057 A10 1.92074 -0.00001 -0.00008 -0.00003 -0.00011 1.92063 A11 1.90041 0.00001 0.00008 0.00001 0.00009 1.90051 A12 1.90042 0.00001 0.00009 0.00001 0.00010 1.90052 A13 1.92072 -0.00001 -0.00008 0.00001 -0.00007 1.92065 A14 1.92074 -0.00001 -0.00008 -0.00001 -0.00009 1.92065 A15 1.90043 0.00001 0.00008 0.00002 0.00010 1.90052 A16 1.92075 -0.00001 -0.00008 -0.00003 -0.00011 1.92064 A17 1.90041 0.00001 0.00008 0.00003 0.00011 1.90052 A18 1.90041 0.00001 0.00008 -0.00001 0.00007 1.90049 A19 1.92071 0.00000 -0.00008 0.00004 -0.00005 1.92066 A20 1.92073 -0.00001 -0.00008 0.00001 -0.00007 1.92066 A21 1.90043 0.00000 0.00008 -0.00006 0.00002 1.90045 A22 1.92072 -0.00001 -0.00008 0.00002 -0.00006 1.92066 A23 1.90047 0.00000 0.00009 -0.00008 0.00001 1.90048 A24 1.90041 0.00002 0.00008 0.00008 0.00016 1.90057 A25 1.91064 0.00000 0.00000 -0.00001 -0.00001 1.91063 A26 1.91062 0.00000 0.00000 -0.00001 -0.00001 1.91062 A27 1.91062 0.00000 0.00000 0.00002 0.00002 1.91064 A28 1.91066 0.00000 0.00000 -0.00004 -0.00004 1.91062 A29 1.91065 0.00000 0.00000 -0.00004 -0.00004 1.91061 A30 1.91061 0.00001 0.00000 0.00007 0.00007 1.91068 D1 1.04725 0.00000 0.00007 -0.00047 -0.00040 1.04684 D2 -3.14151 0.00000 0.00006 -0.00053 -0.00046 3.14121 D3 -1.04716 0.00000 0.00006 -0.00043 -0.00037 -1.04753 D4 -3.14154 0.00000 0.00007 -0.00049 -0.00043 3.14122 D5 -1.04711 0.00000 0.00006 -0.00055 -0.00048 -1.04759 D6 1.04724 0.00000 0.00006 -0.00045 -0.00039 1.04685 D7 -1.04714 0.00000 0.00006 -0.00048 -0.00042 -1.04756 D8 1.04728 0.00000 0.00006 -0.00054 -0.00047 1.04681 D9 -3.14155 0.00000 0.00006 -0.00044 -0.00038 3.14126 D10 1.04706 0.00000 0.00003 -0.00017 -0.00014 1.04692 D11 -1.04734 0.00000 0.00003 -0.00013 -0.00010 -1.04745 D12 3.14145 0.00000 0.00003 -0.00017 -0.00014 3.14131 D13 3.14146 0.00000 0.00003 -0.00014 -0.00012 3.14134 D14 1.04706 0.00000 0.00003 -0.00011 -0.00008 1.04698 D15 -1.04734 0.00000 0.00003 -0.00015 -0.00012 -1.04746 D16 -1.04732 0.00000 0.00003 -0.00017 -0.00014 -1.04746 D17 3.14146 0.00000 0.00003 -0.00013 -0.00010 3.14136 D18 1.04706 0.00000 0.00003 -0.00017 -0.00014 1.04693 D19 1.04715 0.00000 0.00005 -0.00004 0.00001 1.04715 D20 3.14156 0.00000 0.00005 -0.00008 -0.00003 3.14152 D21 -1.04721 0.00000 0.00005 -0.00011 -0.00006 -1.04727 D22 3.14152 0.00000 0.00005 -0.00001 0.00004 3.14156 D23 -1.04725 0.00000 0.00005 -0.00005 0.00000 -1.04725 D24 1.04717 0.00000 0.00005 -0.00008 -0.00003 1.04714 D25 -1.04726 0.00000 0.00005 -0.00003 0.00001 -1.04724 D26 1.04716 0.00000 0.00005 -0.00007 -0.00003 1.04713 D27 3.14157 0.00000 0.00005 -0.00010 -0.00005 3.14152 D28 1.04648 0.00000 -0.00011 0.00143 0.00132 1.04780 D29 -1.04792 0.00000 -0.00011 0.00145 0.00134 -1.04658 D30 3.14084 0.00000 -0.00011 0.00148 0.00137 -3.14097 D31 3.14088 0.00000 -0.00010 0.00138 0.00128 -3.14102 D32 1.04648 0.00000 -0.00011 0.00141 0.00130 1.04778 D33 -1.04794 0.00000 -0.00010 0.00143 0.00133 -1.04662 D34 -1.04790 0.00000 -0.00011 0.00141 0.00130 -1.04660 D35 3.14088 0.00000 -0.00011 0.00143 0.00132 -3.14098 D36 1.04646 0.00000 -0.00010 0.00145 0.00135 1.04781 Item Value Threshold Converged? Maximum Force 0.000086 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.002139 0.001800 NO RMS Displacement 0.000506 0.001200 YES Predicted change in Energy=-7.345706D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.487823 1.129660 1.232438 2 1 0 0.602285 1.123987 1.223169 3 1 0 -0.856241 2.155634 1.222600 4 1 0 -0.856713 0.608619 2.116119 5 6 0 -0.487363 -1.005031 0.000110 6 1 0 -0.855688 -1.509701 0.893480 7 1 0 -0.855975 -1.509890 -0.893032 8 1 0 0.602744 -0.993838 -0.000046 9 6 0 -2.500142 0.417727 -0.000131 10 1 0 -2.853294 1.449100 -0.000149 11 1 0 -2.852958 -0.098059 -0.893407 12 1 0 -2.853064 -0.098063 0.893093 13 6 0 -0.487545 1.129510 -1.232419 14 1 0 0.602559 1.123563 -1.222993 15 1 0 -0.856443 0.608484 -2.116105 16 1 0 -0.855723 2.155577 -1.222714 17 7 0 -0.990722 0.417981 -0.000014 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090162 0.000000 3 H 1.090160 1.786503 0.000000 4 H 1.090164 1.786517 1.786514 0.000000 5 C 2.464861 2.686247 3.408864 2.686592 0.000000 6 H 2.686344 3.028315 3.680081 2.445839 1.090167 7 H 3.408868 3.679964 4.232252 3.680091 1.090165 8 H 2.686559 2.445698 3.680037 3.029198 1.090164 9 C 2.464854 3.408859 2.686597 2.686227 2.464857 10 H 2.686404 3.680113 2.445921 3.028421 3.408869 11 H 3.408867 4.232256 3.680149 3.679896 2.686450 12 H 2.686415 3.679918 3.029031 2.445528 2.686364 13 C 2.464856 2.686572 2.686259 3.408859 2.464831 14 H 2.686654 2.446162 3.028893 3.680260 2.686042 15 H 3.408848 3.680269 3.679759 4.232224 2.686637 16 H 2.686191 3.028582 2.445314 3.679794 3.408875 17 N 1.509414 2.128918 2.128922 2.128924 1.509415 6 7 8 9 10 6 H 0.000000 7 H 1.786512 0.000000 8 H 1.786484 1.786503 0.000000 9 C 2.686587 2.686310 3.408873 0.000000 10 H 3.680150 3.679965 4.232274 1.090159 0.000000 11 H 3.028991 2.445651 3.679999 1.090163 1.786507 12 H 2.445860 3.028508 3.680044 1.090158 1.786504 13 C 3.408872 2.686513 2.686276 2.464896 2.686520 14 H 3.679676 3.028410 2.445196 3.408863 3.680250 15 H 3.680260 2.446102 3.028922 2.686165 3.028418 16 H 4.232320 3.680263 3.679790 2.686809 2.446234 17 N 2.128972 2.128925 2.128936 1.509420 2.128939 11 12 13 14 15 11 H 0.000000 12 H 1.786500 0.000000 13 C 2.686453 3.408873 0.000000 14 H 3.679889 4.232200 1.090161 0.000000 15 H 2.445459 3.679807 1.090162 1.786516 0.000000 16 H 3.029235 3.680340 1.090166 1.786516 1.786517 17 N 2.128937 2.128910 1.509398 2.128865 2.128888 16 17 16 H 0.000000 17 N 2.128958 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 0.348293 1.265945 -0.744577 2 1 0 -0.555106 1.662621 -1.208230 3 1 0 0.754842 1.990243 -0.038489 4 1 0 1.089464 1.033052 -1.509354 5 6 0 -0.565131 -1.012675 -0.966125 6 1 0 0.182709 -1.227790 -1.729620 7 1 0 -0.812950 -1.922454 -0.418998 8 1 0 -1.461663 -0.598238 -1.427570 9 6 0 1.242813 -0.561122 0.647243 10 1 0 1.642838 0.177218 1.342428 11 1 0 0.980756 -1.474296 1.181933 12 1 0 1.976711 -0.779945 -0.128613 13 6 0 -1.025964 0.307857 1.063461 14 1 0 -1.918967 0.711567 0.585952 15 1 0 -1.269989 -0.611983 1.595250 16 1 0 -0.608709 1.039919 1.755160 17 7 0 0.000000 0.000007 0.000019 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6175651 4.6174987 4.6174332 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 213.0913497382 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= 6.01D-03 NBF= 135 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 135 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cg1417\2nd Year Inorganic Comp\CG_NMe4_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.796897 -0.245310 -0.538281 0.122600 Ang= -74.33 deg. Keep R1 ints in memory in canonical form, NReq=43473790. 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) = -214.181273611 A.U. after 6 cycles NFock= 6 Conv=0.41D-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 0.000002662 -0.000002011 0.000004326 2 1 0.000000633 0.000004380 -0.000002359 3 1 -0.000001936 0.000005229 -0.000000201 4 1 0.000001776 -0.000002962 0.000001514 5 6 0.000002862 -0.000016072 0.000004159 6 1 -0.000006018 0.000009716 -0.000002884 7 1 -0.000000738 -0.000005153 0.000000566 8 1 0.000002232 0.000000775 0.000000402 9 6 -0.000002439 -0.000002678 -0.000004520 10 1 0.000001208 0.000003949 -0.000000321 11 1 0.000003620 0.000001253 0.000000798 12 1 -0.000001154 0.000000456 0.000005487 13 6 0.000005458 -0.000002360 -0.000007197 14 1 -0.000001025 0.000002497 -0.000006229 15 1 0.000006636 -0.000002105 -0.000002017 16 1 -0.000006219 -0.000006801 0.000005836 17 7 -0.000007557 0.000011886 0.000002639 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016072 RMS 0.000004777 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000017741 RMS 0.000004124 Search for a local minimum. Step number 5 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 5 DE= -1.30D-06 DEPred=-7.35D-08 R= 1.77D+01 TightC=F SS= 1.41D+00 RLast= 4.25D-03 DXNew= 8.4853D-01 1.2760D-02 Trust test= 1.77D+01 RLast= 4.25D-03 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00225 0.00230 0.00230 0.00308 0.04700 Eigenvalues --- 0.04734 0.04754 0.05815 0.05822 0.05823 Eigenvalues --- 0.05823 0.05823 0.05823 0.05823 0.05858 Eigenvalues --- 0.13430 0.14386 0.14429 0.15995 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.17299 0.28174 Eigenvalues --- 0.28519 0.28607 0.31990 0.36631 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37253 0.37504 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-4.11212728D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.56707 0.47662 -0.04300 -0.00069 Iteration 1 RMS(Cart)= 0.00024082 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R2 2.06010 0.00000 0.00000 0.00000 0.00001 2.06011 R3 2.06011 0.00000 0.00000 0.00000 0.00000 2.06012 R4 2.85238 0.00001 0.00002 -0.00001 0.00001 2.85239 R5 2.06012 -0.00001 0.00000 -0.00001 -0.00001 2.06011 R6 2.06011 0.00000 0.00000 0.00001 0.00000 2.06012 R7 2.06011 0.00000 0.00000 0.00001 0.00000 2.06012 R8 2.85238 0.00001 -0.00001 0.00003 0.00002 2.85240 R9 2.06010 0.00000 0.00001 0.00000 0.00000 2.06011 R10 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R11 2.06010 0.00000 0.00000 0.00000 0.00001 2.06011 R12 2.85239 0.00000 0.00000 0.00000 0.00000 2.85239 R13 2.06011 0.00000 0.00000 0.00000 0.00000 2.06010 R14 2.06011 0.00000 0.00001 -0.00001 0.00000 2.06011 R15 2.06012 0.00000 -0.00001 0.00000 -0.00001 2.06011 R16 2.85235 0.00001 0.00005 -0.00004 0.00001 2.85236 A1 1.92064 0.00000 0.00000 -0.00001 -0.00001 1.92063 A2 1.92066 0.00000 -0.00001 0.00001 0.00000 1.92066 A3 1.90050 0.00000 0.00001 -0.00001 0.00000 1.90050 A4 1.92066 0.00000 0.00000 0.00001 0.00001 1.92067 A5 1.90051 0.00000 0.00000 0.00001 0.00001 1.90051 A6 1.90051 0.00000 0.00000 0.00000 -0.00001 1.90050 A7 1.92064 0.00000 0.00001 -0.00002 -0.00001 1.92064 A8 1.92060 0.00001 0.00003 0.00000 0.00002 1.92062 A9 1.90057 -0.00001 -0.00004 -0.00002 -0.00006 1.90051 A10 1.92063 0.00000 0.00002 -0.00001 0.00001 1.92064 A11 1.90051 0.00001 -0.00001 0.00003 0.00002 1.90053 A12 1.90052 0.00000 -0.00001 0.00002 0.00001 1.90053 A13 1.92065 0.00000 0.00000 0.00001 0.00001 1.92065 A14 1.92065 0.00000 0.00001 -0.00001 0.00000 1.92065 A15 1.90052 0.00000 -0.00001 -0.00001 -0.00001 1.90051 A16 1.92064 0.00000 0.00002 0.00000 0.00002 1.92066 A17 1.90052 0.00000 -0.00002 0.00000 -0.00001 1.90051 A18 1.90049 0.00000 0.00000 0.00000 0.00000 1.90049 A19 1.92066 -0.00001 -0.00001 0.00000 -0.00001 1.92065 A20 1.92066 0.00000 0.00000 0.00001 0.00001 1.92066 A21 1.90045 0.00001 0.00003 0.00002 0.00004 1.90049 A22 1.92066 0.00000 -0.00001 0.00001 0.00001 1.92066 A23 1.90048 0.00001 0.00003 -0.00001 0.00002 1.90050 A24 1.90057 -0.00002 -0.00004 -0.00003 -0.00007 1.90050 A25 1.91063 0.00000 0.00000 -0.00001 -0.00001 1.91062 A26 1.91062 0.00000 0.00000 -0.00001 -0.00001 1.91061 A27 1.91064 0.00000 -0.00001 0.00002 0.00001 1.91065 A28 1.91062 0.00000 0.00002 -0.00003 -0.00001 1.91061 A29 1.91061 0.00000 0.00002 0.00001 0.00002 1.91064 A30 1.91068 0.00000 -0.00003 0.00002 -0.00001 1.91067 D1 1.04684 0.00000 0.00020 0.00029 0.00049 1.04733 D2 3.14121 0.00000 0.00023 0.00024 0.00047 -3.14151 D3 -1.04753 0.00000 0.00019 0.00027 0.00046 -1.04707 D4 3.14122 0.00000 0.00021 0.00027 0.00048 -3.14148 D5 -1.04759 0.00000 0.00024 0.00022 0.00046 -1.04713 D6 1.04685 0.00000 0.00020 0.00026 0.00045 1.04730 D7 -1.04756 0.00000 0.00021 0.00029 0.00050 -1.04706 D8 1.04681 0.00000 0.00023 0.00024 0.00047 1.04728 D9 3.14126 0.00000 0.00019 0.00027 0.00046 -3.14147 D10 1.04692 0.00000 0.00007 0.00004 0.00012 1.04704 D11 -1.04745 0.00000 0.00006 0.00008 0.00014 -1.04731 D12 3.14131 0.00000 0.00008 0.00007 0.00014 3.14145 D13 3.14134 0.00000 0.00006 0.00003 0.00009 3.14143 D14 1.04698 0.00000 0.00005 0.00006 0.00011 1.04709 D15 -1.04746 0.00000 0.00006 0.00005 0.00012 -1.04734 D16 -1.04746 0.00000 0.00007 0.00005 0.00012 -1.04734 D17 3.14136 0.00000 0.00006 0.00009 0.00014 3.14150 D18 1.04693 0.00000 0.00007 0.00007 0.00015 1.04707 D19 1.04715 0.00000 0.00002 0.00001 0.00003 1.04718 D20 3.14152 0.00000 0.00004 -0.00003 0.00001 3.14153 D21 -1.04727 0.00000 0.00005 -0.00002 0.00003 -1.04725 D22 3.14156 0.00000 0.00000 0.00002 0.00002 3.14158 D23 -1.04725 0.00000 0.00002 -0.00002 0.00000 -1.04725 D24 1.04714 0.00000 0.00003 -0.00002 0.00002 1.04716 D25 -1.04724 0.00000 0.00002 0.00002 0.00004 -1.04721 D26 1.04713 0.00000 0.00003 -0.00002 0.00002 1.04714 D27 3.14152 0.00000 0.00004 -0.00001 0.00003 3.14155 D28 1.04780 0.00000 -0.00062 0.00016 -0.00046 1.04734 D29 -1.04658 0.00000 -0.00063 0.00015 -0.00048 -1.04705 D30 -3.14097 0.00000 -0.00064 0.00017 -0.00047 -3.14144 D31 -3.14102 0.00000 -0.00060 0.00016 -0.00044 -3.14147 D32 1.04778 0.00000 -0.00061 0.00015 -0.00046 1.04732 D33 -1.04662 0.00000 -0.00062 0.00017 -0.00045 -1.04706 D34 -1.04660 0.00000 -0.00061 0.00015 -0.00046 -1.04706 D35 -3.14098 0.00000 -0.00062 0.00015 -0.00047 -3.14146 D36 1.04781 0.00000 -0.00063 0.00016 -0.00047 1.04734 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000803 0.001800 YES RMS Displacement 0.000241 0.001200 YES Predicted change in Energy=-1.282785D-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) 1.5094 -DE/DX = 0.0 ! ! 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) 1.5094 -DE/DX = 0.0 ! ! 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) 1.5094 -DE/DX = 0.0 ! ! 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) 1.5094 -DE/DX = 0.0 ! ! A1 A(2,1,3) 110.0447 -DE/DX = 0.0 ! ! A2 A(2,1,4) 110.0456 -DE/DX = 0.0 ! ! A3 A(2,1,17) 108.8906 -DE/DX = 0.0 ! ! A4 A(3,1,4) 110.0455 -DE/DX = 0.0 ! ! A5 A(3,1,17) 108.891 -DE/DX = 0.0 ! ! A6 A(4,1,17) 108.891 -DE/DX = 0.0 ! ! A7 A(6,5,7) 110.0447 -DE/DX = 0.0 ! ! A8 A(6,5,8) 110.0423 -DE/DX = 0.0 ! ! A9 A(6,5,17) 108.8945 -DE/DX = 0.0 ! ! A10 A(7,5,8) 110.0442 -DE/DX = 0.0 ! ! A11 A(7,5,17) 108.891 -DE/DX = 0.0 ! ! A12 A(8,5,17) 108.8919 -DE/DX = 0.0 ! ! A13 A(10,9,11) 110.0451 -DE/DX = 0.0 ! ! A14 A(10,9,12) 110.0452 -DE/DX = 0.0 ! ! A15 A(10,9,17) 108.892 -DE/DX = 0.0 ! ! A16 A(11,9,12) 110.0446 -DE/DX = 0.0 ! ! A17 A(11,9,17) 108.8917 -DE/DX = 0.0 ! ! A18 A(12,9,17) 108.8899 -DE/DX = 0.0 ! ! A19 A(14,13,15) 110.0458 -DE/DX = 0.0 ! ! A20 A(14,13,16) 110.0455 -DE/DX = 0.0 ! ! A21 A(14,13,17) 108.8877 -DE/DX = 0.0 ! ! A22 A(15,13,16) 110.0455 -DE/DX = 0.0 ! ! A23 A(15,13,17) 108.8894 -DE/DX = 0.0 ! ! A24 A(16,13,17) 108.8946 -DE/DX = 0.0 ! ! A25 A(1,17,5) 109.471 -DE/DX = 0.0 ! ! A26 A(1,17,9) 109.4703 -DE/DX = 0.0 ! ! A27 A(1,17,13) 109.4716 -DE/DX = 0.0 ! ! A28 A(5,17,9) 109.4705 -DE/DX = 0.0 ! ! A29 A(5,17,13) 109.47 -DE/DX = 0.0 ! ! A30 A(9,17,13) 109.4739 -DE/DX = 0.0 ! ! D1 D(2,1,17,5) 59.9797 -DE/DX = 0.0 ! ! D2 D(2,1,17,9) -180.0219 -DE/DX = 0.0 ! ! D3 D(2,1,17,13) -60.0189 -DE/DX = 0.0 ! ! D4 D(3,1,17,5) -180.0212 -DE/DX = 0.0 ! ! D5 D(3,1,17,9) -60.0227 -DE/DX = 0.0 ! ! D6 D(3,1,17,13) 59.9803 -DE/DX = 0.0 ! ! D7 D(4,1,17,5) -60.0207 -DE/DX = 0.0 ! ! D8 D(4,1,17,9) 59.9777 -DE/DX = 0.0 ! ! D9 D(4,1,17,13) -180.0193 -DE/DX = 0.0 ! ! D10 D(6,5,17,1) 59.9841 -DE/DX = 0.0 ! ! D11 D(6,5,17,9) -60.0142 -DE/DX = 0.0 ! ! D12 D(6,5,17,13) 179.9837 -DE/DX = 0.0 ! ! D13 D(7,5,17,1) 179.9856 -DE/DX = 0.0 ! ! D14 D(7,5,17,9) 59.9873 -DE/DX = 0.0 ! ! D15 D(7,5,17,13) -60.0148 -DE/DX = 0.0 ! ! D16 D(8,5,17,1) -60.0151 -DE/DX = 0.0 ! ! D17 D(8,5,17,9) 179.9866 -DE/DX = 0.0 ! ! D18 D(8,5,17,13) 59.9845 -DE/DX = 0.0 ! ! D19 D(10,9,17,1) 59.9973 -DE/DX = 0.0 ! ! D20 D(10,9,17,5) 179.9961 -DE/DX = 0.0 ! ! D21 D(10,9,17,13) -60.0043 -DE/DX = 0.0 ! ! D22 D(11,9,17,1) 179.9983 -DE/DX = 0.0 ! ! D23 D(11,9,17,5) -60.003 -DE/DX = 0.0 ! ! D24 D(11,9,17,13) 59.9967 -DE/DX = 0.0 ! ! D25 D(12,9,17,1) -60.0027 -DE/DX = 0.0 ! ! D26 D(12,9,17,5) 59.9961 -DE/DX = 0.0 ! ! D27 D(12,9,17,13) 179.9957 -DE/DX = 0.0 ! ! D28 D(14,13,17,1) 60.0348 -DE/DX = 0.0 ! ! D29 D(14,13,17,5) -59.9645 -DE/DX = 0.0 ! ! D30 D(14,13,17,9) -179.9645 -DE/DX = 0.0 ! ! D31 D(15,13,17,1) -179.9674 -DE/DX = 0.0 ! ! D32 D(15,13,17,5) 60.0334 -DE/DX = 0.0 ! ! D33 D(15,13,17,9) -59.9666 -DE/DX = 0.0 ! ! D34 D(16,13,17,1) -59.9658 -DE/DX = 0.0 ! ! D35 D(16,13,17,5) -179.965 -DE/DX = 0.0 ! ! D36 D(16,13,17,9) 60.035 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.487823 1.129660 1.232438 2 1 0 0.602285 1.123987 1.223169 3 1 0 -0.856241 2.155634 1.222600 4 1 0 -0.856713 0.608619 2.116119 5 6 0 -0.487363 -1.005031 0.000110 6 1 0 -0.855688 -1.509701 0.893480 7 1 0 -0.855975 -1.509890 -0.893032 8 1 0 0.602744 -0.993838 -0.000046 9 6 0 -2.500142 0.417727 -0.000131 10 1 0 -2.853294 1.449100 -0.000149 11 1 0 -2.852958 -0.098059 -0.893407 12 1 0 -2.853064 -0.098063 0.893093 13 6 0 -0.487545 1.129510 -1.232419 14 1 0 0.602559 1.123563 -1.222993 15 1 0 -0.856443 0.608484 -2.116105 16 1 0 -0.855723 2.155577 -1.222714 17 7 0 -0.990722 0.417981 -0.000014 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090162 0.000000 3 H 1.090160 1.786503 0.000000 4 H 1.090164 1.786517 1.786514 0.000000 5 C 2.464861 2.686247 3.408864 2.686592 0.000000 6 H 2.686344 3.028315 3.680081 2.445839 1.090167 7 H 3.408868 3.679964 4.232252 3.680091 1.090165 8 H 2.686559 2.445698 3.680037 3.029198 1.090164 9 C 2.464854 3.408859 2.686597 2.686227 2.464857 10 H 2.686404 3.680113 2.445921 3.028421 3.408869 11 H 3.408867 4.232256 3.680149 3.679896 2.686450 12 H 2.686415 3.679918 3.029031 2.445528 2.686364 13 C 2.464856 2.686572 2.686259 3.408859 2.464831 14 H 2.686654 2.446162 3.028893 3.680260 2.686042 15 H 3.408848 3.680269 3.679759 4.232224 2.686637 16 H 2.686191 3.028582 2.445314 3.679794 3.408875 17 N 1.509414 2.128918 2.128922 2.128924 1.509415 6 7 8 9 10 6 H 0.000000 7 H 1.786512 0.000000 8 H 1.786484 1.786503 0.000000 9 C 2.686587 2.686310 3.408873 0.000000 10 H 3.680150 3.679965 4.232274 1.090159 0.000000 11 H 3.028991 2.445651 3.679999 1.090163 1.786507 12 H 2.445860 3.028508 3.680044 1.090158 1.786504 13 C 3.408872 2.686513 2.686276 2.464896 2.686520 14 H 3.679676 3.028410 2.445196 3.408863 3.680250 15 H 3.680260 2.446102 3.028922 2.686165 3.028418 16 H 4.232320 3.680263 3.679790 2.686809 2.446234 17 N 2.128972 2.128925 2.128936 1.509420 2.128939 11 12 13 14 15 11 H 0.000000 12 H 1.786500 0.000000 13 C 2.686453 3.408873 0.000000 14 H 3.679889 4.232200 1.090161 0.000000 15 H 2.445459 3.679807 1.090162 1.786516 0.000000 16 H 3.029235 3.680340 1.090166 1.786516 1.786517 17 N 2.128937 2.128910 1.509398 2.128865 2.128888 16 17 16 H 0.000000 17 N 2.128958 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 0.348293 1.265945 -0.744577 2 1 0 -0.555106 1.662621 -1.208230 3 1 0 0.754842 1.990243 -0.038489 4 1 0 1.089464 1.033052 -1.509354 5 6 0 -0.565131 -1.012675 -0.966125 6 1 0 0.182709 -1.227790 -1.729620 7 1 0 -0.812950 -1.922454 -0.418998 8 1 0 -1.461663 -0.598238 -1.427570 9 6 0 1.242813 -0.561122 0.647243 10 1 0 1.642838 0.177218 1.342428 11 1 0 0.980756 -1.474296 1.181933 12 1 0 1.976711 -0.779945 -0.128613 13 6 0 -1.025964 0.307857 1.063461 14 1 0 -1.918967 0.711567 0.585952 15 1 0 -1.269989 -0.611983 1.595250 16 1 0 -0.608709 1.039919 1.755160 17 7 0 0.000000 0.000007 0.000019 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6175651 4.6174987 4.6174332 ********************************************************************** 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 -- -14.64880 -10.41434 -10.41434 -10.41434 -10.41432 Alpha occ. eigenvalues -- -1.19646 -0.92557 -0.92556 -0.92556 -0.80746 Alpha occ. eigenvalues -- -0.69897 -0.69897 -0.69896 -0.62247 -0.62247 Alpha occ. eigenvalues -- -0.58035 -0.58034 -0.58034 -0.57935 -0.57934 Alpha occ. eigenvalues -- -0.57934 Alpha virt. eigenvalues -- -0.13301 -0.06862 -0.06663 -0.06662 -0.06662 Alpha virt. eigenvalues -- -0.02631 -0.02631 -0.02630 -0.01163 -0.01162 Alpha virt. eigenvalues -- -0.00425 -0.00425 -0.00425 0.03887 0.03887 Alpha virt. eigenvalues -- 0.03887 0.29164 0.29165 0.29165 0.29680 Alpha virt. eigenvalues -- 0.29680 0.37132 0.44844 0.44844 0.44845 Alpha virt. eigenvalues -- 0.54824 0.54825 0.54825 0.62479 0.62481 Alpha virt. eigenvalues -- 0.62482 0.67851 0.67852 0.67852 0.67969 Alpha virt. eigenvalues -- 0.73003 0.73119 0.73119 0.73119 0.73825 Alpha virt. eigenvalues -- 0.73826 0.77916 0.77916 0.77916 1.03590 Alpha virt. eigenvalues -- 1.03590 1.27493 1.27496 1.27497 1.30285 Alpha virt. eigenvalues -- 1.30285 1.30285 1.58821 1.61880 1.61880 Alpha virt. eigenvalues -- 1.61882 1.63900 1.63902 1.69275 1.69277 Alpha virt. eigenvalues -- 1.69278 1.82226 1.82227 1.82227 1.83660 Alpha virt. eigenvalues -- 1.86858 1.86859 1.86860 1.90598 1.91321 Alpha virt. eigenvalues -- 1.91322 1.91322 1.92365 1.92367 2.10497 Alpha virt. eigenvalues -- 2.10497 2.10499 2.21819 2.21820 2.21820 Alpha virt. eigenvalues -- 2.40720 2.40722 2.44140 2.44141 2.44143 Alpha virt. eigenvalues -- 2.47242 2.47843 2.47844 2.47845 2.66409 Alpha virt. eigenvalues -- 2.66410 2.66410 2.71267 2.71268 2.75277 Alpha virt. eigenvalues -- 2.75278 2.75279 2.95984 3.03760 3.03761 Alpha virt. eigenvalues -- 3.03761 3.20524 3.20525 3.20526 3.23326 Alpha virt. eigenvalues -- 3.23327 3.23328 3.32454 3.32455 3.96326 Alpha virt. eigenvalues -- 4.31131 4.33174 4.33176 4.33177 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.928713 0.390122 0.390123 0.390122 -0.045926 -0.002989 2 H 0.390122 0.499898 -0.023037 -0.023037 -0.002989 -0.000389 3 H 0.390123 -0.023037 0.499893 -0.023036 0.003862 0.000011 4 H 0.390122 -0.023037 -0.023036 0.499896 -0.002990 0.003155 5 C -0.045926 -0.002989 0.003862 -0.002990 4.928730 0.390121 6 H -0.002989 -0.000389 0.000011 0.003155 0.390121 0.499887 7 H 0.003863 0.000011 -0.000192 0.000010 0.390121 -0.023036 8 H -0.002991 0.003156 0.000010 -0.000388 0.390120 -0.023038 9 C -0.045927 0.003863 -0.002990 -0.002991 -0.045926 -0.002989 10 H -0.002988 0.000010 0.003154 -0.000389 0.003862 0.000010 11 H 0.003862 -0.000192 0.000010 0.000011 -0.002991 -0.000389 12 H -0.002992 0.000010 -0.000389 0.003157 -0.002989 0.003155 13 C -0.045925 -0.002987 -0.002993 0.003862 -0.045928 0.003862 14 H -0.002988 0.003153 -0.000389 0.000010 -0.002993 0.000011 15 H 0.003863 0.000010 0.000011 -0.000192 -0.002988 0.000010 16 H -0.002992 -0.000389 0.003158 0.000011 0.003862 -0.000192 17 N 0.240689 -0.028841 -0.028838 -0.028838 0.240700 -0.028835 7 8 9 10 11 12 1 C 0.003863 -0.002991 -0.045927 -0.002988 0.003862 -0.002992 2 H 0.000011 0.003156 0.003863 0.000010 -0.000192 0.000010 3 H -0.000192 0.000010 -0.002990 0.003154 0.000010 -0.000389 4 H 0.000010 -0.000388 -0.002991 -0.000389 0.000011 0.003157 5 C 0.390121 0.390120 -0.045926 0.003862 -0.002991 -0.002989 6 H -0.023036 -0.023038 -0.002989 0.000010 -0.000389 0.003155 7 H 0.499893 -0.023037 -0.002990 0.000011 0.003156 -0.000389 8 H -0.023037 0.499897 0.003862 -0.000192 0.000010 0.000010 9 C -0.002990 0.003862 4.928713 0.390123 0.390121 0.390122 10 H 0.000011 -0.000192 0.390123 0.499890 -0.023036 -0.023037 11 H 0.003156 0.000010 0.390121 -0.023036 0.499896 -0.023037 12 H -0.000389 0.000010 0.390122 -0.023037 -0.023037 0.499897 13 C -0.002987 -0.002993 -0.045921 -0.002986 -0.002992 0.003862 14 H -0.000389 0.003159 0.003863 0.000010 0.000010 -0.000192 15 H 0.003153 -0.000389 -0.002992 -0.000389 0.003158 0.000011 16 H 0.000010 0.000011 -0.002988 0.003153 -0.000388 0.000010 17 N -0.028840 -0.028837 0.240688 -0.028839 -0.028837 -0.028839 13 14 15 16 17 1 C -0.045925 -0.002988 0.003863 -0.002992 0.240689 2 H -0.002987 0.003153 0.000010 -0.000389 -0.028841 3 H -0.002993 -0.000389 0.000011 0.003158 -0.028838 4 H 0.003862 0.000010 -0.000192 0.000011 -0.028838 5 C -0.045928 -0.002993 -0.002988 0.003862 0.240700 6 H 0.003862 0.000011 0.000010 -0.000192 -0.028835 7 H -0.002987 -0.000389 0.003153 0.000010 -0.028840 8 H -0.002993 0.003159 -0.000389 0.000011 -0.028837 9 C -0.045921 0.003863 -0.002992 -0.002988 0.240688 10 H -0.002986 0.000010 -0.000389 0.003153 -0.028839 11 H -0.002992 0.000010 0.003158 -0.000388 -0.028837 12 H 0.003862 -0.000192 0.000011 0.000010 -0.028839 13 C 4.928695 0.390124 0.390123 0.390122 0.240687 14 H 0.390124 0.499902 -0.023035 -0.023037 -0.028842 15 H 0.390123 -0.023035 0.499900 -0.023037 -0.028841 16 H 0.390122 -0.023037 -0.023037 0.499893 -0.028837 17 N 0.240687 -0.028842 -0.028841 -0.028837 6.780291 Mulliken charges: 1 1 C -0.195639 2 H 0.181628 3 H 0.181630 4 H 0.181628 5 C -0.195659 6 H 0.181635 7 H 0.181634 8 H 0.181630 9 C -0.195641 10 H 0.181634 11 H 0.181628 12 H 0.181629 13 C -0.195626 14 H 0.181624 15 H 0.181624 16 H 0.181631 17 N -0.396990 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.349247 5 C 0.349239 9 C 0.349250 13 C 0.349254 17 N -0.396990 Electronic spatial extent (au): = 447.1166 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.8377 YY= -25.8377 ZZ= -25.8377 XY= 0.0000 XZ= 0.0001 YZ= 0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0000 YY= 0.0000 ZZ= 0.0000 XY= 0.0000 XZ= 0.0001 YZ= 0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.2612 YYY= 0.3146 ZZZ= 0.0590 XYY= 0.1027 XXY= -0.2658 XXZ= 0.6397 XZZ= -0.3633 YZZ= -0.0491 YYZ= -0.6989 XYZ= -0.6223 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -175.6827 YYYY= -175.1897 ZZZZ= -179.7317 XXXY= -4.8666 XXXZ= 0.9849 YYYX= 4.3314 YYYZ= -2.4472 ZZZX= -2.2043 ZZZY= 2.5244 XXYY= -58.9624 XXZZ= -54.4146 YYZZ= -54.9008 XXYZ= -0.0754 YYXZ= 1.2206 ZZXY= 0.5355 N-N= 2.130913497382D+02 E-N=-9.116433687960D+02 KE= 2.120121882684D+02 1|1| IMPERIAL COLLEGE-SKCH-135-036|FOpt|RB3LYP|6-31G(d,p)|C4H12N1(1+)| CG1417|23-May-2019|0||# opt b3lyp/6-31g(d,p) geom=connectivity integra l=grid=ultrafine||[NMe4]+ Optimisation||1,1|C,-0.4878228677,1.12966044 9,1.2324376666|H,0.6022854304,1.1239869928,1.2231685936|H,-0.856240564 7,2.1556336946,1.222600377|H,-0.8567133829,0.6086190105,2.1161191875|C ,-0.4873625293,-1.0050308521,0.0001104462|H,-0.8556876562,-1.509700745 4,0.8934800187|H,-0.8559749425,-1.5098895028,-0.8930318628|H,0.6027442 355,-0.993838118,-0.0000459507|C,-2.5001419208,0.4177266397,-0.0001313 944|H,-2.8532939321,1.4490998066,-0.0001492808|H,-2.8529579254,-0.0980 586805,-0.8934069567|H,-2.8530639767,-0.0980629918,0.8930933803|C,-0.4 875454428,1.12950979,-1.2324186574|H,0.6025585042,1.1235626628,-1.2229 931195|H,-0.8564425421,0.6084844891,-2.1161050779|H,-0.8557229867,2.15 55767086,-1.2227137211|N,-0.9907219388,0.4179807379,-0.0000135608||Ver sion=EM64W-G09RevD.01|State=1-A|HF=-214.1812736|RMSD=4.108e-009|RMSF=4 .777e-006|Dipole=-0.0000069,-0.000013,0.0000177|Quadrupole=-0.0000093, 0.0001351,-0.0001258,-0.0000572,-0.0000067,-0.00002|PG=C01 [X(C4H12N1) ]||@ IF OTHER PEOPLE ARE GOING TO TALK, CONVERSATION IS SIMPLY IMPOSSIBLE. -- WHISTLER'S PRINCIPLE Job cpu time: 0 days 0 hours 2 minutes 16.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu May 23 14:44:44 2019.