Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3616. 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 10-May-2018 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\ml5816\Labs\Inorg Comp\Solvents\mln_nch34_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; ----------------------- [N(CH3)4]+ optimization ----------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C -0.32257 0.92719 1.2574 H 0.74743 0.92549 1.25838 H -0.67763 1.93657 1.25643 H -0.68084 0.42393 2.13106 C -0.3226 -1.25069 0. H -0.67896 -1.75498 0.87384 H -0.67958 -1.7552 -0.87346 H 0.7474 -1.25071 -0.00038 C -2.37591 0.20126 0. H -2.73257 1.21007 0.00026 H -2.73259 -0.30292 -0.87378 H -2.73259 -0.30336 0.87352 C -0.32257 0.92719 -1.2574 H 0.74743 0.92735 -1.25731 H -0.67908 0.42268 -2.13106 H -0.67939 1.93595 -1.2575 N -0.83591 0.20124 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.07 estimate D2E/DX2 ! ! R4 R(1,17) 1.54 estimate D2E/DX2 ! ! R5 R(5,6) 1.07 estimate D2E/DX2 ! ! R6 R(5,7) 1.07 estimate D2E/DX2 ! ! R7 R(5,8) 1.07 estimate D2E/DX2 ! ! R8 R(5,17) 1.54 estimate D2E/DX2 ! ! R9 R(9,10) 1.07 estimate D2E/DX2 ! ! R10 R(9,11) 1.07 estimate D2E/DX2 ! ! R11 R(9,12) 1.07 estimate D2E/DX2 ! ! R12 R(9,17) 1.54 estimate D2E/DX2 ! ! R13 R(13,14) 1.07 estimate D2E/DX2 ! ! R14 R(13,15) 1.07 estimate D2E/DX2 ! ! R15 R(13,16) 1.07 estimate D2E/DX2 ! ! R16 R(13,17) 1.54 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.4713 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,17) 109.4712 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.4712 estimate D2E/DX2 ! ! A5 A(3,1,17) 109.4712 estimate D2E/DX2 ! ! A6 A(4,1,17) 109.4712 estimate D2E/DX2 ! ! A7 A(6,5,7) 109.4713 estimate D2E/DX2 ! ! A8 A(6,5,8) 109.4712 estimate D2E/DX2 ! ! A9 A(6,5,17) 109.4712 estimate D2E/DX2 ! ! A10 A(7,5,8) 109.4712 estimate D2E/DX2 ! ! A11 A(7,5,17) 109.4712 estimate D2E/DX2 ! ! A12 A(8,5,17) 109.4712 estimate D2E/DX2 ! ! A13 A(10,9,11) 109.4713 estimate D2E/DX2 ! ! A14 A(10,9,12) 109.4712 estimate D2E/DX2 ! ! A15 A(10,9,17) 109.4712 estimate D2E/DX2 ! ! A16 A(11,9,12) 109.4712 estimate D2E/DX2 ! ! A17 A(11,9,17) 109.4712 estimate D2E/DX2 ! ! A18 A(12,9,17) 109.4712 estimate D2E/DX2 ! ! A19 A(14,13,15) 109.4713 estimate D2E/DX2 ! ! A20 A(14,13,16) 109.4712 estimate D2E/DX2 ! ! A21 A(14,13,17) 109.4712 estimate D2E/DX2 ! ! A22 A(15,13,16) 109.4712 estimate D2E/DX2 ! ! A23 A(15,13,17) 109.4712 estimate D2E/DX2 ! ! A24 A(16,13,17) 109.4712 estimate D2E/DX2 ! ! A25 A(1,17,5) 109.4712 estimate D2E/DX2 ! ! A26 A(1,17,9) 109.4712 estimate D2E/DX2 ! ! A27 A(1,17,13) 109.4713 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) 59.8889 estimate D2E/DX2 ! ! D2 D(2,1,17,9) 179.8889 estimate D2E/DX2 ! ! D3 D(2,1,17,13) -60.1111 estimate D2E/DX2 ! ! D4 D(3,1,17,5) 179.8889 estimate D2E/DX2 ! ! D5 D(3,1,17,9) -60.1111 estimate D2E/DX2 ! ! D6 D(3,1,17,13) 59.8889 estimate D2E/DX2 ! ! D7 D(4,1,17,5) -60.1111 estimate D2E/DX2 ! ! D8 D(4,1,17,9) 59.8889 estimate D2E/DX2 ! ! D9 D(4,1,17,13) 179.8889 estimate D2E/DX2 ! ! D10 D(6,5,17,1) 59.9785 estimate D2E/DX2 ! ! D11 D(6,5,17,9) -60.0214 estimate D2E/DX2 ! ! D12 D(6,5,17,13) 179.9786 estimate D2E/DX2 ! ! D13 D(7,5,17,1) 179.9786 estimate D2E/DX2 ! ! D14 D(7,5,17,9) 59.9786 estimate D2E/DX2 ! ! D15 D(7,5,17,13) -60.0214 estimate D2E/DX2 ! ! D16 D(8,5,17,1) -60.0214 estimate D2E/DX2 ! ! D17 D(8,5,17,9) 179.9786 estimate D2E/DX2 ! ! D18 D(8,5,17,13) 59.9786 estimate D2E/DX2 ! ! D19 D(10,9,17,1) 59.9855 estimate D2E/DX2 ! ! D20 D(10,9,17,5) 179.9855 estimate D2E/DX2 ! ! D21 D(10,9,17,13) -60.0145 estimate D2E/DX2 ! ! D22 D(11,9,17,1) 179.9855 estimate D2E/DX2 ! ! D23 D(11,9,17,5) -60.0145 estimate D2E/DX2 ! ! D24 D(11,9,17,13) 59.9855 estimate D2E/DX2 ! ! D25 D(12,9,17,1) -60.0145 estimate D2E/DX2 ! ! D26 D(12,9,17,5) 59.9855 estimate D2E/DX2 ! ! D27 D(12,9,17,13) 179.9855 estimate D2E/DX2 ! ! D28 D(14,13,17,1) 59.9888 estimate D2E/DX2 ! ! D29 D(14,13,17,5) -60.0112 estimate D2E/DX2 ! ! D30 D(14,13,17,9) 179.9888 estimate D2E/DX2 ! ! D31 D(15,13,17,1) 179.9888 estimate D2E/DX2 ! ! D32 D(15,13,17,5) 59.9888 estimate D2E/DX2 ! ! D33 D(15,13,17,9) -60.0112 estimate D2E/DX2 ! ! D34 D(16,13,17,1) -60.0112 estimate D2E/DX2 ! ! D35 D(16,13,17,5) 179.9888 estimate D2E/DX2 ! ! D36 D(16,13,17,9) 59.9888 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 92 maximum allowed number of steps= 102. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.322571 0.927195 1.257405 2 1 0 0.747427 0.925488 1.258383 3 1 0 -0.677628 1.936568 1.256428 4 1 0 -0.680840 0.423927 2.131055 5 6 0 -0.322598 -1.250694 0.000000 6 1 0 -0.678962 -1.754983 0.873840 7 1 0 -0.679579 -1.755201 -0.873463 8 1 0 0.747402 -1.250707 -0.000378 9 6 0 -2.375913 0.201257 0.000000 10 1 0 -2.732567 1.210068 0.000255 11 1 0 -2.732586 -0.302920 -0.873779 12 1 0 -2.732586 -0.303362 0.873524 13 6 0 -0.322571 0.927195 -1.257405 14 1 0 0.747429 0.927352 -1.257306 15 1 0 -0.679083 0.422682 -2.131056 16 1 0 -0.679386 1.935948 -1.257504 17 7 0 -0.835913 0.201238 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 2.732077 3.444313 2.733878 0.000000 6 H 2.732803 3.060618 3.711323 2.515599 1.070000 7 H 3.444314 3.710418 4.262111 3.711567 1.070000 8 H 2.733151 2.514021 3.710659 3.063867 1.070000 9 C 2.514809 3.444313 2.733878 2.732078 2.514810 10 H 2.732860 3.711365 2.515660 3.060704 3.444314 11 H 3.444314 4.262111 3.711595 3.710390 2.733095 12 H 2.733095 3.710618 3.063781 2.513961 2.732861 13 C 2.514810 2.733878 2.732079 3.444314 2.514809 14 H 2.732887 2.515690 3.060745 3.711385 2.733068 15 H 3.444314 3.711609 3.710377 4.262112 2.732886 16 H 2.733069 3.063742 2.513932 3.710599 3.444314 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 2.733151 2.732804 3.444314 0.000000 10 H 3.711060 3.710925 4.262112 1.070000 0.000000 11 H 3.062683 2.514748 3.710990 1.070000 1.747303 12 H 2.514871 3.061803 3.710995 1.070000 1.747303 13 C 3.444314 2.733151 2.732804 2.514809 2.733095 14 H 3.710970 3.062642 2.514719 3.444314 3.711032 15 H 3.711014 2.514899 3.061843 2.733068 3.062558 16 H 4.262112 3.711073 3.710911 2.732887 2.514839 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 2.732860 3.444314 0.000000 14 H 3.710952 4.262112 1.070000 0.000000 15 H 2.514780 3.710999 1.070000 1.747303 0.000000 16 H 3.061928 3.710986 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 -0.875862 -0.170114 -1.255200 2 1 0 -1.313515 -1.146515 -1.255075 3 1 0 -1.650533 0.567976 -1.252269 4 1 0 -0.272091 -0.049998 -2.130376 5 6 0 1.113267 -1.064062 -0.002808 6 1 0 1.717188 -0.946102 -0.878174 7 1 0 1.722046 -0.945629 0.869123 8 1 0 0.674072 -2.039769 -0.001322 9 6 0 0.632114 1.404290 -0.001594 10 1 0 -0.141391 2.143605 0.000101 11 1 0 1.240467 1.522576 0.870653 12 1 0 1.236463 1.522395 -0.876645 13 6 0 -0.869520 -0.170114 1.259602 14 1 0 -1.308872 -1.145751 1.260611 15 1 0 -0.260928 -0.052111 2.131721 16 1 0 -1.642906 0.569325 1.261651 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 210.8242935553 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) = -214.175559568 A.U. after 11 cycles NFock= 11 Conv=0.43D-08 -V/T= 2.0096 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.64892 -10.40918 -10.40918 -10.40918 -10.40916 Alpha occ. eigenvalues -- -1.17609 -0.92245 -0.92245 -0.92245 -0.81420 Alpha occ. eigenvalues -- -0.69461 -0.69461 -0.69461 -0.62283 -0.62283 Alpha occ. eigenvalues -- -0.58494 -0.58494 -0.58494 -0.57750 -0.57750 Alpha occ. eigenvalues -- -0.57750 Alpha virt. eigenvalues -- -0.13305 -0.07642 -0.06503 -0.06503 -0.06503 Alpha virt. eigenvalues -- -0.02728 -0.02728 -0.02728 -0.00421 -0.00421 Alpha virt. eigenvalues -- -0.00224 -0.00224 -0.00224 0.04390 0.04390 Alpha virt. eigenvalues -- 0.04390 0.28362 0.28362 0.28362 0.29125 Alpha virt. eigenvalues -- 0.29126 0.35879 0.45574 0.45574 0.45574 Alpha virt. eigenvalues -- 0.55071 0.55071 0.55071 0.63064 0.63064 Alpha virt. eigenvalues -- 0.63064 0.67941 0.67941 0.67941 0.68891 Alpha virt. eigenvalues -- 0.73890 0.74434 0.74434 0.74434 0.75233 Alpha virt. eigenvalues -- 0.75233 0.79521 0.79521 0.79521 1.04327 Alpha virt. eigenvalues -- 1.04327 1.25415 1.25415 1.25415 1.28720 Alpha virt. eigenvalues -- 1.28720 1.28720 1.56840 1.58956 1.58956 Alpha virt. eigenvalues -- 1.58956 1.63148 1.63148 1.66321 1.66322 Alpha virt. eigenvalues -- 1.66322 1.84098 1.84098 1.84098 1.84821 Alpha virt. eigenvalues -- 1.89539 1.89539 1.89539 1.89767 1.94452 Alpha virt. eigenvalues -- 1.94452 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 0.392625 0.392626 0.392625 -0.041130 -0.002397 2 H 0.392625 0.496427 -0.024314 -0.024315 -0.002405 -0.000332 3 H 0.392626 -0.024314 0.496425 -0.024313 0.003393 0.000004 4 H 0.392625 -0.024315 -0.024313 0.496426 -0.002402 0.002699 5 C -0.041130 -0.002405 0.003393 -0.002402 4.904572 0.392627 6 H -0.002397 -0.000332 0.000004 0.002699 0.392627 0.496436 7 H 0.003393 0.000004 -0.000165 0.000003 0.392626 -0.024317 8 H -0.002411 0.002707 0.000004 -0.000328 0.392626 -0.024315 9 C -0.041132 0.003393 -0.002402 -0.002406 -0.041132 -0.002405 10 H -0.002396 0.000004 0.002698 -0.000332 0.003393 0.000004 11 H 0.003393 -0.000165 0.000003 0.000004 -0.002406 -0.000330 12 H -0.002411 0.000004 -0.000329 0.002708 -0.002402 0.002703 13 C -0.041133 -0.002402 -0.002406 0.003393 -0.041131 0.003393 14 H -0.002396 0.002698 -0.000332 0.000004 -0.002405 0.000004 15 H 0.003393 0.000003 0.000004 -0.000165 -0.002402 0.000004 16 H -0.002411 -0.000329 0.002708 0.000004 0.003393 -0.000165 17 N 0.240170 -0.026904 -0.026902 -0.026904 0.240161 -0.026906 7 8 9 10 11 12 1 C 0.003393 -0.002411 -0.041132 -0.002396 0.003393 -0.002411 2 H 0.000004 0.002707 0.003393 0.000004 -0.000165 0.000004 3 H -0.000165 0.000004 -0.002402 0.002698 0.000003 -0.000329 4 H 0.000003 -0.000328 -0.002406 -0.000332 0.000004 0.002708 5 C 0.392626 0.392626 -0.041132 0.003393 -0.002406 -0.002402 6 H -0.024317 -0.024315 -0.002405 0.000004 -0.000330 0.002703 7 H 0.496436 -0.024314 -0.002402 0.000004 0.002703 -0.000331 8 H -0.024314 0.496434 0.003393 -0.000165 0.000004 0.000004 9 C -0.002402 0.003393 4.904599 0.392626 0.392626 0.392625 10 H 0.000004 -0.000165 0.392626 0.496429 -0.024315 -0.024314 11 H 0.002703 0.000004 0.392626 -0.024315 0.496428 -0.024313 12 H -0.000331 0.000004 0.392625 -0.024314 -0.024313 0.496428 13 C -0.002405 -0.002403 -0.041132 -0.002405 -0.002402 0.003393 14 H -0.000330 0.002703 0.003393 0.000004 0.000004 -0.000165 15 H 0.002702 -0.000331 -0.002406 -0.000330 0.002703 0.000004 16 H 0.000004 0.000004 -0.002403 0.002703 -0.000331 0.000004 17 N -0.026904 -0.026900 0.240168 -0.026906 -0.026903 -0.026901 13 14 15 16 17 1 C -0.041133 -0.002396 0.003393 -0.002411 0.240170 2 H -0.002402 0.002698 0.000003 -0.000329 -0.026904 3 H -0.002406 -0.000332 0.000004 0.002708 -0.026902 4 H 0.003393 0.000004 -0.000165 0.000004 -0.026904 5 C -0.041131 -0.002405 -0.002402 0.003393 0.240161 6 H 0.003393 0.000004 0.000004 -0.000165 -0.026906 7 H -0.002405 -0.000330 0.002702 0.000004 -0.026904 8 H -0.002403 0.002703 -0.000331 0.000004 -0.026900 9 C -0.041132 0.003393 -0.002406 -0.002403 0.240168 10 H -0.002405 0.000004 -0.000330 0.002703 -0.026906 11 H -0.002402 0.000004 0.002703 -0.000331 -0.026903 12 H 0.003393 -0.000165 0.000004 0.000004 -0.026901 13 C 4.904607 0.392625 0.392625 0.392625 0.240170 14 H 0.392625 0.496427 -0.024316 -0.024313 -0.026906 15 H 0.392625 -0.024316 0.496426 -0.024312 -0.026904 16 H 0.392625 -0.024313 -0.024312 0.496425 -0.026900 17 N 0.240170 -0.026906 -0.026904 -0.026900 6.781735 Mulliken charges: 1 1 C -0.195012 2 H 0.183300 3 H 0.183298 4 H 0.183300 5 C -0.194975 6 H 0.183294 7 H 0.183292 8 H 0.183289 9 C -0.195002 10 H 0.183299 11 H 0.183297 12 H 0.183296 13 C -0.195012 14 H 0.183302 15 H 0.183300 16 H 0.183296 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= 0.2053 YYY= 1.0581 ZZZ= 0.0140 XYY= 1.6787 XXY= -0.6920 XXZ= -0.0092 XZZ= -1.8843 YZZ= -0.3659 YYZ= -0.0047 XYZ= -0.0006 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -181.8734 YYYY= -172.5928 ZZZZ= -173.2888 XXXY= -3.5629 XXXZ= 0.0446 YYYX= 1.6776 YYYZ= 0.0009 ZZZX= -0.0217 ZZZY= -0.0199 XXYY= -55.4885 XXZZ= -54.7923 YYZZ= -64.0731 XXYZ= 0.0189 YYXZ= -0.0230 ZZXY= 1.8855 N-N= 2.108242935553D+02 E-N=-9.072956292630D+02 KE= 2.121355822000D+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 -0.007597377 -0.010733915 -0.018603728 2 1 0.014434739 -0.001632724 -0.002786800 3 1 -0.006318353 0.013075298 -0.002807828 4 1 -0.006351185 -0.008945711 0.009921042 5 6 -0.007594578 0.021487254 0.000001513 6 1 -0.006331606 -0.004104911 0.012720848 7 1 -0.006340540 -0.004107638 -0.012714517 8 1 0.014430977 0.003232752 -0.000005263 9 6 0.022786265 0.000001662 -0.000001592 10 1 -0.001762644 0.014688617 0.000004045 11 1 -0.001766042 -0.007339912 -0.012720941 12 1 -0.001765724 -0.007347149 0.012716079 13 6 -0.007594731 -0.010736799 0.018604025 14 1 0.014435650 -0.001611789 0.002798770 15 1 -0.006331142 -0.008960008 -0.009921123 16 1 -0.006338085 0.013067830 0.002795540 17 7 0.000004375 -0.000032858 -0.000000071 ------------------------------------------------------------------- Cartesian Forces: Max 0.022786265 RMS 0.009601972 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017508629 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=-1.21092011D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03879653 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 0.01444 0.00000 0.03755 0.03755 2.05956 R2 2.02201 0.01443 0.00000 0.03755 0.03755 2.05955 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 0.03756 0.03756 2.05956 R10 2.02201 0.01444 0.00000 0.03755 0.03755 2.05956 R11 2.02201 0.01443 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 0.01897 0.01877 1.92940 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 0.01901 0.01880 1.92944 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 1.92941 A14 1.91063 0.00327 0.00000 0.01899 0.01878 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 1.92942 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 1.89146 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 0.00002 0.00002 1.91066 A30 1.91063 0.00000 0.00000 -0.00003 -0.00003 1.91061 D1 1.04526 0.00001 0.00000 0.00035 0.00035 1.04561 D2 3.13965 0.00001 0.00000 0.00037 0.00037 3.14003 D3 -1.04914 0.00000 0.00000 0.00032 0.00032 -1.04882 D4 3.13965 0.00001 0.00000 0.00036 0.00036 3.14001 D5 -1.04914 0.00001 0.00000 0.00038 0.00038 -1.04876 D6 1.04526 0.00000 0.00000 0.00032 0.00032 1.04558 D7 -1.04914 0.00001 0.00000 0.00035 0.00035 -1.04878 D8 1.04526 0.00001 0.00000 0.00037 0.00037 1.04563 D9 3.13965 0.00000 0.00000 0.00032 0.00032 3.13997 D10 1.04682 0.00000 0.00000 0.00001 0.00001 1.04683 D11 -1.04757 0.00000 0.00000 0.00001 0.00001 -1.04756 D12 3.14122 0.00000 0.00000 0.00002 0.00002 3.14124 D13 3.14122 0.00000 0.00000 -0.00002 -0.00002 3.14120 D14 1.04682 0.00000 0.00000 -0.00001 -0.00001 1.04681 D15 -1.04757 0.00000 0.00000 -0.00001 -0.00001 -1.04758 D16 -1.04757 0.00000 0.00000 0.00000 0.00000 -1.04758 D17 3.14122 0.00000 0.00000 0.00000 0.00000 3.14122 D18 1.04682 0.00000 0.00000 0.00001 0.00001 1.04683 D19 1.04694 0.00000 0.00000 -0.00005 -0.00005 1.04690 D20 3.14134 0.00000 0.00000 -0.00002 -0.00002 3.14132 D21 -1.04745 0.00000 0.00000 0.00000 0.00000 -1.04745 D22 3.14134 0.00000 0.00000 -0.00006 -0.00006 3.14128 D23 -1.04745 0.00000 0.00000 -0.00003 -0.00003 -1.04748 D24 1.04694 0.00000 0.00000 -0.00001 -0.00001 1.04694 D25 -1.04745 0.00000 0.00000 -0.00004 -0.00004 -1.04749 D26 1.04694 0.00000 0.00000 -0.00001 -0.00001 1.04693 D27 3.14134 0.00000 0.00000 0.00001 0.00001 3.14135 D28 1.04700 0.00000 0.00000 -0.00001 -0.00001 1.04699 D29 -1.04739 0.00000 0.00000 -0.00004 -0.00004 -1.04744 D30 3.14140 0.00000 0.00000 -0.00006 -0.00006 3.14133 D31 3.14140 0.00000 0.00000 -0.00001 -0.00001 3.14139 D32 1.04700 0.00000 0.00000 -0.00005 -0.00005 1.04696 D33 -1.04739 0.00000 0.00000 -0.00007 -0.00007 -1.04746 D34 -1.04739 0.00000 0.00000 -0.00001 -0.00001 -1.04741 D35 3.14140 0.00000 0.00000 -0.00005 -0.00005 3.14135 D36 1.04700 0.00000 0.00000 -0.00007 -0.00007 1.04693 Item Value Threshold Converged? Maximum Force 0.017509 0.000450 NO RMS Force 0.006967 0.000300 NO Maximum Displacement 0.094847 0.001800 NO RMS Displacement 0.039165 0.001200 NO Predicted change in Energy=-6.293155D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.332950 0.912515 1.231986 2 1 0 0.756720 0.900628 1.214743 3 1 0 -0.704665 1.936861 1.213035 4 1 0 -0.707391 0.385896 2.109644 5 6 0 -0.333000 -1.221362 0.000017 6 1 0 -0.705813 -1.717457 0.895959 7 1 0 -0.706428 -1.717694 -0.895535 8 1 0 0.756666 -1.200516 -0.000358 9 6 0 -2.344762 0.201275 -0.000016 10 1 0 -2.688190 1.235626 0.000257 11 1 0 -2.688316 -0.315613 -0.895904 12 1 0 -2.688335 -0.316093 0.895587 13 6 0 -0.332925 0.912492 -1.231987 14 1 0 0.756748 0.902240 -1.213776 15 1 0 -0.705804 0.384762 -2.109643 16 1 0 -0.706182 1.936293 -1.214009 17 7 0 -0.835897 0.201198 0.000001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089871 0.000000 3 H 1.089869 1.791487 0.000000 4 H 1.089871 1.791485 1.791482 0.000000 5 C 2.463977 2.676918 3.403516 2.678427 0.000000 6 H 2.677441 3.015790 3.668047 2.428400 1.089868 7 H 3.403503 3.667381 4.219223 3.668269 1.089866 8 H 2.677842 2.427195 3.667553 3.018654 1.089865 9 C 2.463955 3.403516 2.678370 2.676889 2.463957 10 H 2.677445 3.668052 2.428360 3.015812 3.403486 11 H 3.403522 4.219282 3.668260 3.667356 2.677792 12 H 2.677775 3.667516 3.018529 2.427110 2.677530 13 C 2.463973 2.678423 2.676874 3.403531 2.463974 14 H 2.677555 2.428520 3.015888 3.668165 2.677784 15 H 3.403532 3.668328 3.667315 4.219288 2.677552 16 H 2.677744 3.018530 2.427045 3.667479 3.403515 17 N 1.508879 2.121610 2.121602 2.121609 1.508835 6 7 8 9 10 6 H 0.000000 7 H 1.791495 0.000000 8 H 1.791496 1.791496 0.000000 9 C 2.677771 2.677413 3.403509 0.000000 10 H 3.667806 3.667687 4.219220 1.089874 0.000000 11 H 3.017657 2.427697 3.667827 1.089871 1.791493 12 H 2.427800 3.016714 3.667827 1.089870 1.791494 13 C 3.403502 2.677795 2.677484 2.463955 2.677707 14 H 3.667816 3.017651 2.427749 3.403517 3.667781 15 H 3.667829 2.427835 3.016788 2.677757 3.017532 16 H 4.219224 3.667840 3.667757 2.677501 2.427701 17 N 2.121533 2.121532 2.121570 1.508865 2.121563 11 12 13 14 15 11 H 0.000000 12 H 1.791492 0.000000 13 C 2.677510 3.403521 0.000000 14 H 3.667788 4.219283 1.089873 0.000000 15 H 2.427765 3.667839 1.089871 1.791485 0.000000 16 H 3.016807 3.667775 1.089868 1.791488 1.791482 17 N 2.121602 2.121602 1.508878 2.121610 2.121607 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 -1.314864 0.610255 0.418815 2 1 0 -1.305053 0.738025 1.501126 3 1 0 -1.420410 1.573931 -0.079184 4 1 0 -2.117202 -0.064360 0.120543 5 6 0 0.172785 -1.336743 0.678193 6 1 0 -0.651502 -1.983384 0.377829 7 1 0 1.126071 -1.760947 0.363382 8 1 0 0.161790 -1.178855 1.756505 9 6 0 0.012162 -0.190106 -1.496780 10 1 0 -0.113930 0.784593 -1.967831 11 1 0 0.968096 -0.630734 -1.779367 12 1 0 -0.809380 -0.853957 -1.765458 13 6 0 1.129917 0.916598 0.399771 14 1 0 1.104347 1.041570 1.482153 15 1 0 2.069345 0.459337 0.089600 16 1 0 0.987810 1.874952 -0.099404 17 7 0 0.000003 -0.000028 0.000016 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6303948 4.6303851 4.6303433 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 213.3530031059 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 135 RedAO= T EigKep= 5.97D-03 NBF= 135 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 135 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ml5816\Labs\Inorg Comp\Solvents\mln_nch34_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.591872 0.457461 -0.542428 0.382346 Ang= 107.42 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) = -214.181108721 A.U. after 10 cycles NFock= 10 Conv=0.78D-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 -0.000843442 -0.001204326 -0.002075310 2 1 0.000098419 0.000728709 0.001245571 3 1 0.000637073 0.000330287 0.001250019 4 1 0.000655007 0.000907035 0.000912464 5 6 -0.000858288 0.002384858 -0.000003795 6 1 0.000647117 -0.001255863 -0.000335145 7 1 0.000649165 -0.001252239 0.000336597 8 1 0.000104526 -0.001450323 -0.000000926 9 6 0.002544047 0.000009346 -0.000000762 10 1 -0.001398433 -0.000388653 0.000002655 11 1 -0.001395093 0.000193119 0.000333096 12 1 -0.001397340 0.000192880 -0.000334461 13 6 -0.000840263 -0.001207211 0.002078254 14 1 0.000099578 0.000722901 -0.001249115 15 1 0.000646840 0.000915203 -0.000916683 16 1 0.000647090 0.000337141 -0.001249380 17 7 0.000003995 0.000037138 0.000006921 ------------------------------------------------------------------- Cartesian Forces: Max 0.002544047 RMS 0.001000136 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001664414 RMS 0.000899758 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 0.17409 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=-2.42112908D-04 EMin= 2.29999802D-03 Quartic linear search produced a step of -0.07897. Iteration 1 RMS(Cart)= 0.00806393 RMS(Int)= 0.00002900 Iteration 2 RMS(Cart)= 0.00002564 RMS(Int)= 0.00001236 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001236 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05956 0.00007 -0.00297 0.00407 0.00111 2.06067 R2 2.05955 0.00007 -0.00297 0.00408 0.00111 2.06067 R3 2.05956 0.00007 -0.00297 0.00408 0.00111 2.06067 R4 2.85137 0.00163 0.00464 -0.00091 0.00374 2.85511 R5 2.05955 0.00008 -0.00296 0.00409 0.00112 2.06067 R6 2.05955 0.00007 -0.00296 0.00407 0.00111 2.06066 R7 2.05955 0.00008 -0.00296 0.00409 0.00113 2.06067 R8 2.85129 0.00166 0.00465 -0.00080 0.00385 2.85513 R9 2.05956 0.00007 -0.00297 0.00408 0.00111 2.06067 R10 2.05956 0.00007 -0.00297 0.00409 0.00112 2.06068 R11 2.05956 0.00007 -0.00297 0.00408 0.00112 2.06068 R12 2.85134 0.00165 0.00465 -0.00085 0.00379 2.85514 R13 2.05956 0.00007 -0.00297 0.00408 0.00111 2.06067 R14 2.05956 0.00007 -0.00297 0.00408 0.00112 2.06068 R15 2.05955 0.00007 -0.00296 0.00408 0.00112 2.06067 R16 2.85137 0.00164 0.00464 -0.00088 0.00377 2.85513 A1 1.92941 -0.00148 -0.00148 -0.00652 -0.00803 1.92138 A2 1.92940 -0.00149 -0.00148 -0.00653 -0.00803 1.92137 A3 1.89147 0.00155 0.00151 0.00684 0.00833 1.89980 A4 1.92940 -0.00148 -0.00148 -0.00652 -0.00803 1.92138 A5 1.89146 0.00154 0.00151 0.00677 0.00826 1.89972 A6 1.89147 0.00155 0.00151 0.00681 0.00831 1.89977 A7 1.92943 -0.00149 -0.00148 -0.00657 -0.00808 1.92135 A8 1.92943 -0.00149 -0.00148 -0.00657 -0.00808 1.92136 A9 1.89142 0.00156 0.00152 0.00685 0.00834 1.89976 A10 1.92944 -0.00149 -0.00148 -0.00657 -0.00808 1.92136 A11 1.89142 0.00156 0.00152 0.00684 0.00834 1.89976 A12 1.89147 0.00156 0.00151 0.00687 0.00836 1.89984 A13 1.92941 -0.00149 -0.00148 -0.00655 -0.00805 1.92136 A14 1.92942 -0.00149 -0.00148 -0.00656 -0.00807 1.92135 A15 1.89142 0.00156 0.00152 0.00687 0.00837 1.89978 A16 1.92942 -0.00149 -0.00148 -0.00656 -0.00807 1.92135 A17 1.89147 0.00155 0.00151 0.00681 0.00830 1.89978 A18 1.89147 0.00155 0.00151 0.00684 0.00833 1.89980 A19 1.92940 -0.00149 -0.00148 -0.00654 -0.00805 1.92136 A20 1.92941 -0.00149 -0.00148 -0.00655 -0.00805 1.92136 A21 1.89147 0.00155 0.00151 0.00682 0.00832 1.89978 A22 1.92940 -0.00149 -0.00148 -0.00654 -0.00805 1.92136 A23 1.89146 0.00155 0.00151 0.00683 0.00832 1.89979 A24 1.89146 0.00155 0.00151 0.00683 0.00832 1.89978 A25 1.91066 0.00000 0.00000 0.00002 0.00002 1.91068 A26 1.91061 0.00000 0.00000 0.00000 0.00000 1.91061 A27 1.91062 0.00000 0.00000 0.00001 0.00002 1.91063 A28 1.91065 0.00000 0.00000 -0.00005 -0.00005 1.91060 A29 1.91066 0.00000 0.00000 -0.00001 -0.00001 1.91065 A30 1.91061 0.00000 0.00000 0.00002 0.00002 1.91063 D1 1.04561 0.00001 -0.00003 0.00237 0.00234 1.04795 D2 3.14003 0.00000 -0.00003 0.00232 0.00230 -3.14086 D3 -1.04882 0.00001 -0.00002 0.00235 0.00233 -1.04649 D4 3.14001 0.00001 -0.00003 0.00236 0.00233 -3.14084 D5 -1.04876 0.00000 -0.00003 0.00232 0.00229 -1.04647 D6 1.04558 0.00001 -0.00003 0.00235 0.00232 1.04790 D7 -1.04878 0.00001 -0.00003 0.00235 0.00232 -1.04647 D8 1.04563 0.00000 -0.00003 0.00230 0.00227 1.04791 D9 3.13997 0.00001 -0.00002 0.00233 0.00231 -3.14091 D10 1.04683 0.00000 0.00000 0.00002 0.00002 1.04685 D11 -1.04756 0.00000 0.00000 0.00003 0.00003 -1.04753 D12 3.14124 0.00000 0.00000 0.00005 0.00004 3.14128 D13 3.14120 0.00000 0.00000 0.00001 0.00001 3.14121 D14 1.04681 0.00000 0.00000 0.00002 0.00002 1.04683 D15 -1.04758 0.00000 0.00000 0.00003 0.00003 -1.04755 D16 -1.04758 0.00000 0.00000 0.00001 0.00001 -1.04757 D17 3.14122 0.00000 0.00000 0.00003 0.00003 3.14124 D18 1.04683 0.00000 0.00000 0.00004 0.00004 1.04687 D19 1.04690 0.00000 0.00000 -0.00016 -0.00016 1.04674 D20 3.14132 0.00000 0.00000 -0.00016 -0.00016 3.14116 D21 -1.04745 0.00000 0.00000 -0.00019 -0.00019 -1.04764 D22 3.14128 0.00000 0.00000 -0.00015 -0.00014 3.14113 D23 -1.04748 0.00000 0.00000 -0.00015 -0.00015 -1.04763 D24 1.04694 0.00000 0.00000 -0.00018 -0.00018 1.04676 D25 -1.04749 0.00000 0.00000 -0.00017 -0.00017 -1.04766 D26 1.04693 0.00000 0.00000 -0.00017 -0.00017 1.04676 D27 3.14135 0.00000 0.00000 -0.00020 -0.00020 3.14115 D28 1.04699 0.00000 0.00000 -0.00020 -0.00020 1.04679 D29 -1.04744 0.00000 0.00000 -0.00024 -0.00023 -1.04767 D30 3.14133 0.00000 0.00001 -0.00019 -0.00018 3.14115 D31 3.14139 0.00000 0.00000 -0.00020 -0.00020 3.14119 D32 1.04696 0.00000 0.00000 -0.00023 -0.00023 1.04672 D33 -1.04746 0.00000 0.00001 -0.00018 -0.00018 -1.04764 D34 -1.04741 0.00000 0.00000 -0.00020 -0.00020 -1.04760 D35 3.14135 0.00000 0.00000 -0.00023 -0.00023 3.14112 D36 1.04693 0.00000 0.00001 -0.00018 -0.00018 1.04676 Item Value Threshold Converged? Maximum Force 0.001664 0.000450 NO RMS Force 0.000900 0.000300 NO Maximum Displacement 0.021322 0.001800 NO RMS Displacement 0.008070 0.001200 NO Predicted change in Energy=-1.630621D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.332259 0.913483 1.233605 2 1 0 0.758135 0.908040 1.223108 3 1 0 -0.701771 1.939378 1.223545 4 1 0 -0.700887 0.391293 2.117081 5 6 0 -0.332563 -1.223338 0.000139 6 1 0 -0.701518 -1.727239 0.894041 7 1 0 -0.701966 -1.727554 -0.893391 8 1 0 0.757836 -1.211799 -0.000137 9 6 0 -2.346752 0.201517 -0.000106 10 1 0 -2.698872 1.233563 0.000250 11 1 0 -2.699086 -0.314079 -0.894049 12 1 0 -2.699249 -0.314735 0.893391 13 6 0 -0.332039 0.913291 -1.233624 14 1 0 0.758356 0.907573 -1.223072 15 1 0 -0.700742 0.391132 -2.117093 16 1 0 -0.701268 1.939290 -1.223699 17 7 0 -0.835880 0.201235 0.000010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090458 0.000000 3 H 1.090459 1.787452 0.000000 4 H 1.090458 1.787446 1.787450 0.000000 5 C 2.467275 2.688503 3.411130 2.687776 0.000000 6 H 2.687949 3.030440 3.681393 2.446223 1.090461 7 H 3.411140 3.682095 4.234125 3.681366 1.090453 8 H 2.688356 2.447458 3.682088 3.029916 1.090461 9 C 2.467210 3.411122 2.687648 2.688377 2.467219 10 H 2.687837 3.681337 2.446025 3.030236 3.411125 11 H 3.411113 4.234183 3.681242 3.682017 2.688262 12 H 2.688291 3.682037 3.029843 2.447313 2.687872 13 C 2.467229 2.687757 2.688352 3.411122 2.467256 14 H 2.687888 2.446181 3.030269 3.681380 2.688332 15 H 3.411130 3.681367 3.681974 4.234174 2.687887 16 H 2.688269 3.029885 2.447244 3.681998 3.411149 17 N 1.510857 2.129889 2.129827 2.129867 1.510872 6 7 8 9 10 6 H 0.000000 7 H 1.787432 0.000000 8 H 1.787442 1.787436 0.000000 9 C 2.688196 2.687861 3.411148 0.000000 10 H 3.681662 3.681636 4.234221 1.090462 0.000000 11 H 3.030605 2.446713 3.681751 1.090464 1.787447 12 H 2.446650 3.029487 3.681651 1.090462 1.787436 13 C 3.411139 2.688246 2.687997 2.467237 2.688292 14 H 3.681798 3.030697 2.446897 3.411138 3.681740 15 H 3.681633 2.446687 3.029577 2.688296 3.030735 16 H 4.234178 3.681692 3.681773 2.687871 2.446737 17 N 2.129873 2.129866 2.129929 1.510873 2.129892 11 12 13 14 15 11 H 0.000000 12 H 1.787440 0.000000 13 C 2.687873 3.411147 0.000000 14 H 3.681657 4.234204 1.090462 0.000000 15 H 2.446740 3.681751 1.090463 1.787443 0.000000 16 H 3.029458 3.681661 1.090460 1.787441 1.787442 17 N 2.129889 2.129906 1.510871 2.129890 2.129894 16 17 16 H 0.000000 17 N 2.129887 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 -0.855216 -0.722578 1.014501 2 1 0 -0.985511 -0.080858 1.886464 3 1 0 -1.823510 -0.944478 0.564759 4 1 0 -0.354891 -1.647879 1.301890 5 6 0 1.346791 0.313723 0.608686 6 1 0 1.828320 -0.620532 0.899208 7 1 0 1.955262 0.834258 -0.131514 8 1 0 1.198966 0.946869 1.484117 9 6 0 0.188762 -0.877126 -1.215599 10 1 0 -0.788532 -1.097501 -1.646223 11 1 0 0.806388 -0.346173 -1.940678 12 1 0 0.680483 -1.801309 -0.910304 13 6 0 -0.680340 1.285980 -0.407585 14 1 0 -0.811854 1.910570 0.476551 15 1 0 -0.054913 1.799003 -1.138857 16 1 0 -1.650187 1.047974 -0.845595 17 7 0 -0.000001 0.000009 0.000024 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6102525 4.6101883 4.6101050 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 212.9402486287 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 135 RedAO= T EigKep= 6.03D-03 NBF= 135 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 135 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ml5816\Labs\Inorg Comp\Solvents\mln_nch34_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.737296 0.231416 -0.190155 -0.605543 Ang= 85.00 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -214.181267452 A.U. after 9 cycles NFock= 9 Conv=0.53D-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 -0.000230158 -0.000319655 -0.000564394 2 1 -0.000216686 0.000021345 0.000047580 3 1 0.000104252 -0.000190102 0.000053969 4 1 0.000096401 0.000141687 -0.000141606 5 6 -0.000228556 0.000653438 0.000002194 6 1 0.000102919 0.000052008 -0.000193868 7 1 0.000100333 0.000053354 0.000187166 8 1 -0.000213867 -0.000052201 0.000002835 9 6 0.000682628 -0.000006905 -0.000005443 10 1 0.000016014 -0.000225657 0.000004171 11 1 0.000019533 0.000108152 0.000192167 12 1 0.000017334 0.000115511 -0.000190498 13 6 -0.000231200 -0.000327500 0.000558105 14 1 -0.000217906 0.000028569 -0.000049070 15 1 0.000096275 0.000140733 0.000146015 16 1 0.000099798 -0.000191231 -0.000050029 17 7 0.000002885 -0.000001547 0.000000704 ------------------------------------------------------------------- Cartesian Forces: Max 0.000682628 RMS 0.000220861 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000745914 RMS 0.000185949 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= -1.59D-04 DEPred=-1.63D-04 R= 9.73D-01 TightC=F SS= 1.41D+00 RLast= 4.16D-02 DXNew= 8.4853D-01 1.2483D-01 Trust test= 9.73D-01 RLast= 4.16D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.04733 Eigenvalues --- 0.04734 0.04734 0.05830 0.05830 0.05830 Eigenvalues --- 0.05830 0.05830 0.05830 0.05831 0.05831 Eigenvalues --- 0.14384 0.14384 0.15082 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.28519 Eigenvalues --- 0.28519 0.28519 0.34514 0.37206 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37232 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-5.13033350D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.99111 0.00889 Iteration 1 RMS(Cart)= 0.00096675 RMS(Int)= 0.00000044 Iteration 2 RMS(Cart)= 0.00000056 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06067 -0.00022 -0.00001 -0.00050 -0.00051 2.06015 R2 2.06067 -0.00021 -0.00001 -0.00050 -0.00051 2.06016 R3 2.06067 -0.00021 -0.00001 -0.00050 -0.00051 2.06016 R4 2.85511 -0.00074 -0.00003 -0.00245 -0.00248 2.85263 R5 2.06067 -0.00022 -0.00001 -0.00050 -0.00051 2.06016 R6 2.06066 -0.00021 -0.00001 -0.00049 -0.00050 2.06016 R7 2.06067 -0.00022 -0.00001 -0.00050 -0.00051 2.06016 R8 2.85513 -0.00075 -0.00003 -0.00247 -0.00250 2.85264 R9 2.06067 -0.00022 -0.00001 -0.00051 -0.00052 2.06016 R10 2.06068 -0.00022 -0.00001 -0.00050 -0.00051 2.06017 R11 2.06068 -0.00022 -0.00001 -0.00050 -0.00051 2.06016 R12 2.85514 -0.00074 -0.00003 -0.00243 -0.00247 2.85267 R13 2.06067 -0.00022 -0.00001 -0.00051 -0.00052 2.06016 R14 2.06068 -0.00022 -0.00001 -0.00051 -0.00052 2.06016 R15 2.06067 -0.00021 -0.00001 -0.00050 -0.00051 2.06016 R16 2.85513 -0.00074 -0.00003 -0.00246 -0.00249 2.85264 A1 1.92138 -0.00006 0.00007 -0.00070 -0.00063 1.92075 A2 1.92137 -0.00005 0.00007 -0.00073 -0.00065 1.92072 A3 1.89980 0.00005 -0.00007 0.00065 0.00058 1.90038 A4 1.92138 -0.00006 0.00007 -0.00071 -0.00064 1.92074 A5 1.89972 0.00007 -0.00007 0.00082 0.00074 1.90046 A6 1.89977 0.00006 -0.00007 0.00072 0.00065 1.90042 A7 1.92135 -0.00006 0.00007 -0.00069 -0.00062 1.92074 A8 1.92136 -0.00006 0.00007 -0.00073 -0.00066 1.92070 A9 1.89976 0.00006 -0.00007 0.00077 0.00070 1.90045 A10 1.92136 -0.00005 0.00007 -0.00070 -0.00063 1.92073 A11 1.89976 0.00006 -0.00007 0.00073 0.00066 1.90041 A12 1.89984 0.00005 -0.00007 0.00067 0.00060 1.90043 A13 1.92136 -0.00006 0.00007 -0.00069 -0.00062 1.92074 A14 1.92135 -0.00006 0.00007 -0.00076 -0.00069 1.92066 A15 1.89978 0.00006 -0.00007 0.00074 0.00067 1.90045 A16 1.92135 -0.00006 0.00007 -0.00069 -0.00062 1.92073 A17 1.89978 0.00006 -0.00007 0.00072 0.00064 1.90042 A18 1.89980 0.00006 -0.00007 0.00073 0.00066 1.90046 A19 1.92136 -0.00005 0.00007 -0.00070 -0.00063 1.92073 A20 1.92136 -0.00006 0.00007 -0.00072 -0.00064 1.92071 A21 1.89978 0.00006 -0.00007 0.00071 0.00064 1.90042 A22 1.92136 -0.00006 0.00007 -0.00070 -0.00063 1.92072 A23 1.89979 0.00005 -0.00007 0.00071 0.00063 1.90042 A24 1.89978 0.00006 -0.00007 0.00075 0.00068 1.90046 A25 1.91068 0.00000 0.00000 -0.00005 -0.00005 1.91064 A26 1.91061 0.00000 0.00000 0.00006 0.00006 1.91067 A27 1.91063 0.00000 0.00000 0.00001 0.00001 1.91064 A28 1.91060 0.00000 0.00000 0.00002 0.00002 1.91062 A29 1.91065 0.00000 0.00000 -0.00006 -0.00006 1.91059 A30 1.91063 0.00000 0.00000 0.00001 0.00001 1.91063 D1 1.04795 -0.00001 -0.00002 -0.00121 -0.00123 1.04672 D2 -3.14086 0.00000 -0.00002 -0.00118 -0.00120 3.14112 D3 -1.04649 0.00000 -0.00002 -0.00112 -0.00114 -1.04764 D4 -3.14084 -0.00001 -0.00002 -0.00119 -0.00121 3.14113 D5 -1.04647 0.00000 -0.00002 -0.00116 -0.00118 -1.04765 D6 1.04790 0.00000 -0.00002 -0.00110 -0.00112 1.04678 D7 -1.04647 0.00000 -0.00002 -0.00115 -0.00117 -1.04763 D8 1.04791 0.00000 -0.00002 -0.00111 -0.00113 1.04678 D9 -3.14091 0.00000 -0.00002 -0.00105 -0.00107 3.14120 D10 1.04685 0.00000 0.00000 0.00048 0.00048 1.04733 D11 -1.04753 0.00000 0.00000 0.00042 0.00042 -1.04711 D12 3.14128 0.00000 0.00000 0.00043 0.00043 -3.14148 D13 3.14121 0.00000 0.00000 0.00053 0.00053 -3.14145 D14 1.04683 0.00000 0.00000 0.00047 0.00047 1.04730 D15 -1.04755 0.00000 0.00000 0.00048 0.00048 -1.04706 D16 -1.04757 0.00000 0.00000 0.00051 0.00051 -1.04706 D17 3.14124 0.00000 0.00000 0.00045 0.00045 -3.14150 D18 1.04687 0.00000 0.00000 0.00046 0.00046 1.04733 D19 1.04674 0.00000 0.00000 0.00026 0.00026 1.04700 D20 3.14116 0.00000 0.00000 0.00026 0.00026 3.14141 D21 -1.04764 0.00000 0.00000 0.00020 0.00021 -1.04743 D22 3.14113 0.00000 0.00000 0.00029 0.00029 3.14142 D23 -1.04763 0.00000 0.00000 0.00028 0.00029 -1.04735 D24 1.04676 0.00000 0.00000 0.00023 0.00023 1.04699 D25 -1.04766 0.00000 0.00000 0.00031 0.00031 -1.04735 D26 1.04676 0.00000 0.00000 0.00030 0.00030 1.04707 D27 3.14115 0.00000 0.00000 0.00025 0.00025 3.14141 D28 1.04679 0.00000 0.00000 0.00036 0.00036 1.04716 D29 -1.04767 0.00000 0.00000 0.00045 0.00045 -1.04722 D30 3.14115 0.00000 0.00000 0.00045 0.00045 -3.14158 D31 3.14119 0.00000 0.00000 0.00035 0.00036 3.14154 D32 1.04672 0.00000 0.00000 0.00044 0.00044 1.04716 D33 -1.04764 0.00000 0.00000 0.00045 0.00045 -1.04719 D34 -1.04760 0.00000 0.00000 0.00036 0.00037 -1.04724 D35 3.14112 0.00000 0.00000 0.00045 0.00045 3.14157 D36 1.04676 0.00000 0.00000 0.00045 0.00046 1.04721 Item Value Threshold Converged? Maximum Force 0.000746 0.000450 NO RMS Force 0.000186 0.000300 YES Maximum Displacement 0.002524 0.001800 NO RMS Displacement 0.000967 0.001200 YES Predicted change in Energy=-4.810011D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.332685 0.912874 1.232532 2 1 0 0.757443 0.906762 1.223104 3 1 0 -0.700813 1.938983 1.222645 4 1 0 -0.701725 0.391888 2.116215 5 6 0 -0.332862 -1.222002 0.000080 6 1 0 -0.701625 -1.726620 0.893326 7 1 0 -0.701407 -1.726572 -0.893282 8 1 0 0.757274 -1.210976 0.000228 9 6 0 -2.345490 0.201374 -0.000045 10 1 0 -2.698321 1.232888 0.000097 11 1 0 -2.698374 -0.314242 -0.893431 12 1 0 -2.698491 -0.314435 0.893179 13 6 0 -0.332628 0.912728 -1.232558 14 1 0 0.757503 0.907069 -1.222873 15 1 0 -0.701259 0.391370 -2.116193 16 1 0 -0.701146 1.938702 -1.223046 17 7 0 -0.835921 0.201259 0.000022 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090187 0.000000 3 H 1.090190 1.786615 0.000000 4 H 1.090190 1.786593 1.786609 0.000000 5 C 2.465083 2.686297 3.409088 2.686770 0.000000 6 H 2.686653 3.028586 3.680366 2.446126 1.090189 7 H 3.409064 3.679916 4.232427 3.680346 1.090189 8 H 2.686508 2.445453 3.680022 3.029069 1.090192 9 C 2.465129 3.409085 2.686860 2.686413 2.465090 10 H 2.686547 3.680273 2.446064 3.028471 3.409088 11 H 3.409108 4.232404 3.680360 3.680109 2.686641 12 H 2.686723 3.680170 3.029381 2.445768 2.686541 13 C 2.465090 2.686739 2.686407 3.409075 2.465050 14 H 2.686551 2.445977 3.028546 3.680254 2.686532 15 H 3.409072 3.680264 3.680074 4.232408 2.686503 16 H 2.686624 3.029196 2.445691 3.680122 3.409064 17 N 1.509545 2.128961 2.129025 2.128996 1.509550 6 7 8 9 10 6 H 0.000000 7 H 1.786608 0.000000 8 H 1.786589 1.786603 0.000000 9 C 2.686551 2.686606 3.409087 0.000000 10 H 3.680127 3.680244 4.232447 1.090189 0.000000 11 H 3.028913 2.445926 3.680253 1.090195 1.786618 12 H 2.445759 3.028847 3.680144 1.090191 1.786562 13 C 3.409061 2.686450 2.686590 2.465102 2.686716 14 H 3.680172 3.028715 2.445831 3.409088 3.680290 15 H 3.680092 2.445647 3.028872 2.686573 3.029041 16 H 4.232447 3.680078 3.680198 2.686616 2.446009 17 N 2.129024 2.128994 2.129009 1.509568 2.129035 11 12 13 14 15 11 H 0.000000 12 H 1.786610 0.000000 13 C 2.686488 3.409105 0.000000 14 H 3.680112 4.232451 1.090189 0.000000 15 H 2.445711 3.680137 1.090190 1.786604 0.000000 16 H 3.028749 3.680274 1.090192 1.786596 1.786602 17 N 2.129021 2.129045 1.509552 2.129000 2.129000 16 17 16 H 0.000000 17 N 2.129030 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 -0.859277 -1.232248 -0.148296 2 1 0 -1.907766 -0.941587 -0.079791 3 1 0 -0.660046 -1.686713 -1.119009 4 1 0 -0.612663 -1.932587 0.649966 5 6 0 -0.266131 0.640652 1.340683 6 1 0 -0.024355 -0.074077 2.127589 7 1 0 0.358620 1.528799 1.437599 8 1 0 -1.319319 0.916565 1.397113 9 6 0 1.456007 -0.387747 -0.092254 10 1 0 1.637500 -0.849222 -1.063137 11 1 0 2.067358 0.508415 0.015775 12 1 0 1.684307 -1.094385 0.705905 13 6 0 -0.330596 0.979350 -1.100136 14 1 0 -1.383257 1.252702 -1.024666 15 1 0 0.294736 1.864782 -0.984017 16 1 0 -0.135129 0.507430 -2.063257 17 7 0 -0.000001 -0.000023 -0.000007 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6168610 4.6167995 4.6167237 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 213.0768477611 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 135 RedAO= T EigKep= 6.02D-03 NBF= 135 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 135 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ml5816\Labs\Inorg Comp\Solvents\mln_nch34_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.802546 0.001834 0.546225 -0.239904 Ang= 73.25 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) = -214.181273312 A.U. after 6 cycles NFock= 6 Conv=0.67D-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 -0.000021436 -0.000038475 -0.000057267 2 1 -0.000018001 0.000007700 0.000006502 3 1 0.000005596 -0.000018998 0.000006460 4 1 0.000009943 0.000009871 -0.000012744 5 6 -0.000021773 0.000055476 -0.000002273 6 1 0.000006907 0.000006737 -0.000014856 7 1 0.000009227 0.000000176 0.000018342 8 1 -0.000017975 -0.000009164 -0.000004548 9 6 0.000065448 -0.000000031 -0.000001038 10 1 0.000004166 -0.000015506 -0.000004173 11 1 0.000001069 0.000012670 0.000020250 12 1 0.000004046 0.000006260 -0.000018787 13 6 -0.000023572 -0.000028685 0.000048105 14 1 -0.000018716 0.000003771 -0.000003177 15 1 0.000011458 0.000014069 0.000009966 16 1 0.000008215 -0.000019793 -0.000002587 17 7 -0.000004603 0.000013921 0.000011825 ------------------------------------------------------------------- Cartesian Forces: Max 0.000065448 RMS 0.000020776 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000074729 RMS 0.000017150 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= -5.86D-06 DEPred=-4.81D-06 R= 1.22D+00 TightC=F SS= 1.41D+00 RLast= 7.37D-03 DXNew= 8.4853D-01 2.2101D-02 Trust test= 1.22D+00 RLast= 7.37D-03 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00230 0.00230 0.00230 0.00232 0.04733 Eigenvalues --- 0.04734 0.04735 0.05823 0.05823 0.05823 Eigenvalues --- 0.05823 0.05824 0.05824 0.05824 0.05825 Eigenvalues --- 0.14376 0.14384 0.14604 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16022 0.28515 Eigenvalues --- 0.28519 0.28519 0.32974 0.36913 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37237 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-4.79343734D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.09575 -0.09528 -0.00047 Iteration 1 RMS(Cart)= 0.00047787 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06015 -0.00002 -0.00005 0.00000 -0.00005 2.06010 R2 2.06016 -0.00002 -0.00005 0.00000 -0.00005 2.06011 R3 2.06016 -0.00002 -0.00005 0.00000 -0.00005 2.06011 R4 2.85263 -0.00007 -0.00024 -0.00005 -0.00029 2.85234 R5 2.06016 -0.00002 -0.00005 0.00000 -0.00005 2.06011 R6 2.06016 -0.00002 -0.00005 0.00000 -0.00005 2.06011 R7 2.06016 -0.00002 -0.00005 0.00000 -0.00005 2.06012 R8 2.85264 -0.00006 -0.00024 0.00001 -0.00023 2.85241 R9 2.06016 -0.00002 -0.00005 0.00001 -0.00004 2.06012 R10 2.06017 -0.00002 -0.00005 -0.00001 -0.00006 2.06011 R11 2.06016 -0.00002 -0.00005 0.00000 -0.00005 2.06011 R12 2.85267 -0.00007 -0.00023 -0.00006 -0.00029 2.85238 R13 2.06016 -0.00002 -0.00005 0.00000 -0.00005 2.06011 R14 2.06016 -0.00002 -0.00005 0.00000 -0.00005 2.06011 R15 2.06016 -0.00002 -0.00005 -0.00001 -0.00006 2.06010 R16 2.85264 -0.00006 -0.00024 -0.00001 -0.00025 2.85239 A1 1.92075 -0.00001 -0.00006 -0.00001 -0.00008 1.92067 A2 1.92072 -0.00001 -0.00007 0.00000 -0.00006 1.92065 A3 1.90038 0.00001 0.00006 0.00007 0.00013 1.90051 A4 1.92074 0.00000 -0.00007 -0.00002 -0.00008 1.92065 A5 1.90046 0.00000 0.00008 -0.00003 0.00005 1.90051 A6 1.90042 0.00000 0.00007 -0.00001 0.00005 1.90047 A7 1.92074 -0.00001 -0.00006 -0.00002 -0.00008 1.92065 A8 1.92070 0.00000 -0.00007 0.00001 -0.00006 1.92064 A9 1.90045 0.00000 0.00007 -0.00006 0.00001 1.90047 A10 1.92073 -0.00001 -0.00006 -0.00003 -0.00009 1.92063 A11 1.90041 0.00001 0.00007 0.00005 0.00012 1.90053 A12 1.90043 0.00001 0.00006 0.00005 0.00011 1.90054 A13 1.92074 -0.00001 -0.00006 -0.00002 -0.00008 1.92066 A14 1.92066 0.00000 -0.00007 0.00006 -0.00001 1.92065 A15 1.90045 0.00000 0.00007 -0.00003 0.00004 1.90049 A16 1.92073 -0.00001 -0.00006 -0.00001 -0.00008 1.92065 A17 1.90042 0.00001 0.00007 0.00002 0.00008 1.90050 A18 1.90046 0.00000 0.00007 -0.00001 0.00005 1.90051 A19 1.92073 -0.00001 -0.00006 -0.00001 -0.00007 1.92066 A20 1.92071 0.00000 -0.00007 -0.00001 -0.00007 1.92064 A21 1.90042 0.00000 0.00006 -0.00001 0.00006 1.90048 A22 1.92072 -0.00001 -0.00006 0.00000 -0.00007 1.92066 A23 1.90042 0.00001 0.00006 0.00005 0.00011 1.90053 A24 1.90046 0.00000 0.00007 -0.00003 0.00004 1.90050 A25 1.91064 0.00000 0.00000 0.00000 0.00000 1.91064 A26 1.91067 0.00000 0.00001 -0.00003 -0.00003 1.91065 A27 1.91064 0.00000 0.00000 0.00002 0.00002 1.91067 A28 1.91062 0.00000 0.00000 -0.00002 -0.00001 1.91061 A29 1.91059 0.00000 -0.00001 0.00005 0.00004 1.91063 A30 1.91063 0.00000 0.00000 -0.00002 -0.00002 1.91061 D1 1.04672 0.00000 -0.00012 0.00119 0.00108 1.04779 D2 3.14112 0.00000 -0.00011 0.00116 0.00104 -3.14102 D3 -1.04764 0.00000 -0.00011 0.00112 0.00101 -1.04662 D4 3.14113 0.00000 -0.00012 0.00120 0.00109 -3.14097 D5 -1.04765 0.00000 -0.00011 0.00117 0.00106 -1.04659 D6 1.04678 0.00000 -0.00011 0.00113 0.00103 1.04780 D7 -1.04763 0.00000 -0.00011 0.00116 0.00105 -1.04659 D8 1.04678 0.00000 -0.00011 0.00112 0.00101 1.04779 D9 3.14120 0.00000 -0.00010 0.00109 0.00098 -3.14100 D10 1.04733 0.00000 0.00005 -0.00077 -0.00072 1.04661 D11 -1.04711 0.00000 0.00004 -0.00072 -0.00068 -1.04779 D12 -3.14148 0.00000 0.00004 -0.00071 -0.00067 3.14104 D13 -3.14145 0.00000 0.00005 -0.00079 -0.00074 3.14100 D14 1.04730 0.00000 0.00004 -0.00075 -0.00070 1.04660 D15 -1.04706 0.00000 0.00005 -0.00074 -0.00069 -1.04775 D16 -1.04706 0.00000 0.00005 -0.00077 -0.00072 -1.04778 D17 -3.14150 0.00000 0.00004 -0.00072 -0.00068 3.14101 D18 1.04733 0.00000 0.00004 -0.00071 -0.00067 1.04666 D19 1.04700 0.00000 0.00003 0.00005 0.00008 1.04707 D20 3.14141 0.00000 0.00002 0.00003 0.00005 3.14147 D21 -1.04743 0.00000 0.00002 0.00006 0.00008 -1.04735 D22 3.14142 0.00000 0.00003 0.00002 0.00005 3.14147 D23 -1.04735 0.00000 0.00003 0.00000 0.00002 -1.04732 D24 1.04699 0.00000 0.00002 0.00003 0.00005 1.04704 D25 -1.04735 0.00000 0.00003 0.00001 0.00004 -1.04731 D26 1.04707 0.00000 0.00003 -0.00002 0.00001 1.04708 D27 3.14141 0.00000 0.00002 0.00001 0.00004 3.14145 D28 1.04716 0.00000 0.00003 -0.00043 -0.00039 1.04676 D29 -1.04722 0.00000 0.00004 -0.00048 -0.00043 -1.04766 D30 -3.14158 0.00000 0.00004 -0.00047 -0.00042 3.14118 D31 3.14154 0.00000 0.00003 -0.00041 -0.00038 3.14117 D32 1.04716 0.00000 0.00004 -0.00046 -0.00041 1.04675 D33 -1.04719 0.00000 0.00004 -0.00045 -0.00041 -1.04760 D34 -1.04724 0.00000 0.00003 -0.00040 -0.00037 -1.04760 D35 3.14157 0.00000 0.00004 -0.00045 -0.00040 3.14116 D36 1.04721 0.00000 0.00004 -0.00044 -0.00040 1.04681 Item Value Threshold Converged? Maximum Force 0.000075 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.001604 0.001800 YES RMS Displacement 0.000478 0.001200 YES Predicted change in Energy=-6.487224D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0902 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0902 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0902 -DE/DX = 0.0 ! ! R4 R(1,17) 1.5095 -DE/DX = -0.0001 ! ! R5 R(5,6) 1.0902 -DE/DX = 0.0 ! ! R6 R(5,7) 1.0902 -DE/DX = 0.0 ! ! R7 R(5,8) 1.0902 -DE/DX = 0.0 ! ! R8 R(5,17) 1.5095 -DE/DX = -0.0001 ! ! R9 R(9,10) 1.0902 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0902 -DE/DX = 0.0 ! ! R11 R(9,12) 1.0902 -DE/DX = 0.0 ! ! R12 R(9,17) 1.5096 -DE/DX = -0.0001 ! ! R13 R(13,14) 1.0902 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0902 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0902 -DE/DX = 0.0 ! ! R16 R(13,17) 1.5096 -DE/DX = -0.0001 ! ! A1 A(2,1,3) 110.0509 -DE/DX = 0.0 ! ! A2 A(2,1,4) 110.0489 -DE/DX = 0.0 ! ! A3 A(2,1,17) 108.8837 -DE/DX = 0.0 ! ! A4 A(3,1,4) 110.0501 -DE/DX = 0.0 ! ! A5 A(3,1,17) 108.8884 -DE/DX = 0.0 ! ! A6 A(4,1,17) 108.8862 -DE/DX = 0.0 ! ! A7 A(6,5,7) 110.05 -DE/DX = 0.0 ! ! A8 A(6,5,8) 110.0481 -DE/DX = 0.0 ! ! A9 A(6,5,17) 108.888 -DE/DX = 0.0 ! ! A10 A(7,5,8) 110.0495 -DE/DX = 0.0 ! ! A11 A(7,5,17) 108.8858 -DE/DX = 0.0 ! ! A12 A(8,5,17) 108.8868 -DE/DX = 0.0 ! ! A13 A(10,9,11) 110.0506 -DE/DX = 0.0 ! ! A14 A(10,9,12) 110.0458 -DE/DX = 0.0 ! ! A15 A(10,9,17) 108.8877 -DE/DX = 0.0 ! ! A16 A(11,9,12) 110.0497 -DE/DX = 0.0 ! ! A17 A(11,9,17) 108.8862 -DE/DX = 0.0 ! ! A18 A(12,9,17) 108.8884 -DE/DX = 0.0 ! ! A19 A(14,13,15) 110.0497 -DE/DX = 0.0 ! ! A20 A(14,13,16) 110.0488 -DE/DX = 0.0 ! ! A21 A(14,13,17) 108.8861 -DE/DX = 0.0 ! ! A22 A(15,13,16) 110.0493 -DE/DX = 0.0 ! ! A23 A(15,13,17) 108.886 -DE/DX = 0.0 ! ! A24 A(16,13,17) 108.8882 -DE/DX = 0.0 ! ! A25 A(1,17,5) 109.4714 -DE/DX = 0.0 ! ! A26 A(1,17,9) 109.4734 -DE/DX = 0.0 ! ! A27 A(1,17,13) 109.4718 -DE/DX = 0.0 ! ! A28 A(5,17,9) 109.4706 -DE/DX = 0.0 ! ! A29 A(5,17,13) 109.4688 -DE/DX = 0.0 ! ! A30 A(9,17,13) 109.4713 -DE/DX = 0.0 ! ! D1 D(2,1,17,5) 59.9725 -DE/DX = 0.0 ! ! D2 D(2,1,17,9) -180.0268 -DE/DX = 0.0 ! ! D3 D(2,1,17,13) -60.0251 -DE/DX = 0.0 ! ! D4 D(3,1,17,5) -180.0265 -DE/DX = 0.0 ! ! D5 D(3,1,17,9) -60.0258 -DE/DX = 0.0 ! ! D6 D(3,1,17,13) 59.976 -DE/DX = 0.0 ! ! D7 D(4,1,17,5) -60.0249 -DE/DX = 0.0 ! ! D8 D(4,1,17,9) 59.9758 -DE/DX = 0.0 ! ! D9 D(4,1,17,13) -180.0225 -DE/DX = 0.0 ! ! D10 D(6,5,17,1) 60.0073 -DE/DX = 0.0 ! ! D11 D(6,5,17,9) -59.9951 -DE/DX = 0.0 ! ! D12 D(6,5,17,13) 180.0066 -DE/DX = 0.0 ! ! D13 D(7,5,17,1) 180.0084 -DE/DX = 0.0 ! ! D14 D(7,5,17,9) 60.006 -DE/DX = 0.0 ! ! D15 D(7,5,17,13) -59.9923 -DE/DX = 0.0 ! ! D16 D(8,5,17,1) -59.992 -DE/DX = 0.0 ! ! D17 D(8,5,17,9) 180.0056 -DE/DX = 0.0 ! ! D18 D(8,5,17,13) 60.0073 -DE/DX = 0.0 ! ! D19 D(10,9,17,1) 59.9886 -DE/DX = 0.0 ! ! D20 D(10,9,17,5) 179.9898 -DE/DX = 0.0 ! ! D21 D(10,9,17,13) -60.0134 -DE/DX = 0.0 ! ! D22 D(11,9,17,1) 179.9903 -DE/DX = 0.0 ! ! D23 D(11,9,17,5) -60.0085 -DE/DX = 0.0 ! ! D24 D(11,9,17,13) 59.9883 -DE/DX = 0.0 ! ! D25 D(12,9,17,1) -60.0086 -DE/DX = 0.0 ! ! D26 D(12,9,17,5) 59.9926 -DE/DX = 0.0 ! ! D27 D(12,9,17,13) 179.9894 -DE/DX = 0.0 ! ! D28 D(14,13,17,1) 59.9976 -DE/DX = 0.0 ! ! D29 D(14,13,17,5) -60.0015 -DE/DX = 0.0 ! ! D30 D(14,13,17,9) 180.0006 -DE/DX = 0.0 ! ! D31 D(15,13,17,1) 179.9972 -DE/DX = 0.0 ! ! D32 D(15,13,17,5) 59.9981 -DE/DX = 0.0 ! ! D33 D(15,13,17,9) -59.9997 -DE/DX = 0.0 ! ! D34 D(16,13,17,1) -60.0023 -DE/DX = 0.0 ! ! D35 D(16,13,17,5) 179.9986 -DE/DX = 0.0 ! ! D36 D(16,13,17,9) 60.0008 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.332685 0.912874 1.232532 2 1 0 0.757443 0.906762 1.223104 3 1 0 -0.700813 1.938983 1.222645 4 1 0 -0.701725 0.391888 2.116215 5 6 0 -0.332862 -1.222002 0.000080 6 1 0 -0.701625 -1.726620 0.893326 7 1 0 -0.701407 -1.726572 -0.893282 8 1 0 0.757274 -1.210976 0.000228 9 6 0 -2.345490 0.201374 -0.000045 10 1 0 -2.698321 1.232888 0.000097 11 1 0 -2.698374 -0.314242 -0.893431 12 1 0 -2.698491 -0.314435 0.893179 13 6 0 -0.332628 0.912728 -1.232558 14 1 0 0.757503 0.907069 -1.222873 15 1 0 -0.701259 0.391370 -2.116193 16 1 0 -0.701146 1.938702 -1.223046 17 7 0 -0.835921 0.201259 0.000022 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090187 0.000000 3 H 1.090190 1.786615 0.000000 4 H 1.090190 1.786593 1.786609 0.000000 5 C 2.465083 2.686297 3.409088 2.686770 0.000000 6 H 2.686653 3.028586 3.680366 2.446126 1.090189 7 H 3.409064 3.679916 4.232427 3.680346 1.090189 8 H 2.686508 2.445453 3.680022 3.029069 1.090192 9 C 2.465129 3.409085 2.686860 2.686413 2.465090 10 H 2.686547 3.680273 2.446064 3.028471 3.409088 11 H 3.409108 4.232404 3.680360 3.680109 2.686641 12 H 2.686723 3.680170 3.029381 2.445768 2.686541 13 C 2.465090 2.686739 2.686407 3.409075 2.465050 14 H 2.686551 2.445977 3.028546 3.680254 2.686532 15 H 3.409072 3.680264 3.680074 4.232408 2.686503 16 H 2.686624 3.029196 2.445691 3.680122 3.409064 17 N 1.509545 2.128961 2.129025 2.128996 1.509550 6 7 8 9 10 6 H 0.000000 7 H 1.786608 0.000000 8 H 1.786589 1.786603 0.000000 9 C 2.686551 2.686606 3.409087 0.000000 10 H 3.680127 3.680244 4.232447 1.090189 0.000000 11 H 3.028913 2.445926 3.680253 1.090195 1.786618 12 H 2.445759 3.028847 3.680144 1.090191 1.786562 13 C 3.409061 2.686450 2.686590 2.465102 2.686716 14 H 3.680172 3.028715 2.445831 3.409088 3.680290 15 H 3.680092 2.445647 3.028872 2.686573 3.029041 16 H 4.232447 3.680078 3.680198 2.686616 2.446009 17 N 2.129024 2.128994 2.129009 1.509568 2.129035 11 12 13 14 15 11 H 0.000000 12 H 1.786610 0.000000 13 C 2.686488 3.409105 0.000000 14 H 3.680112 4.232451 1.090189 0.000000 15 H 2.445711 3.680137 1.090190 1.786604 0.000000 16 H 3.028749 3.680274 1.090192 1.786596 1.786602 17 N 2.129021 2.129045 1.509552 2.129000 2.129000 16 17 16 H 0.000000 17 N 2.129030 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 -0.859277 -1.232248 -0.148296 2 1 0 -1.907766 -0.941587 -0.079791 3 1 0 -0.660046 -1.686713 -1.119009 4 1 0 -0.612663 -1.932587 0.649966 5 6 0 -0.266131 0.640652 1.340683 6 1 0 -0.024355 -0.074077 2.127589 7 1 0 0.358620 1.528799 1.437599 8 1 0 -1.319319 0.916565 1.397113 9 6 0 1.456007 -0.387747 -0.092254 10 1 0 1.637500 -0.849222 -1.063137 11 1 0 2.067358 0.508415 0.015775 12 1 0 1.684307 -1.094385 0.705905 13 6 0 -0.330596 0.979350 -1.100136 14 1 0 -1.383257 1.252702 -1.024666 15 1 0 0.294736 1.864782 -0.984017 16 1 0 -0.135129 0.507430 -2.063257 17 7 0 -0.000001 -0.000023 -0.000007 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6168610 4.6167995 4.6167237 ********************************************************************** 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 -- -14.64879 -10.41435 -10.41435 -10.41435 -10.41433 Alpha occ. eigenvalues -- -1.19636 -0.92552 -0.92552 -0.92552 -0.80744 Alpha occ. eigenvalues -- -0.69892 -0.69892 -0.69892 -0.62246 -0.62245 Alpha occ. eigenvalues -- -0.58035 -0.58035 -0.58034 -0.57933 -0.57932 Alpha occ. eigenvalues -- -0.57932 Alpha virt. eigenvalues -- -0.13304 -0.06867 -0.06664 -0.06664 -0.06663 Alpha virt. eigenvalues -- -0.02633 -0.02633 -0.02633 -0.01161 -0.01161 Alpha virt. eigenvalues -- -0.00429 -0.00428 -0.00428 0.03886 0.03886 Alpha virt. eigenvalues -- 0.03886 0.29164 0.29164 0.29164 0.29680 Alpha virt. eigenvalues -- 0.29680 0.37125 0.44842 0.44843 0.44843 Alpha virt. eigenvalues -- 0.54823 0.54823 0.54824 0.62478 0.62480 Alpha virt. eigenvalues -- 0.62480 0.67850 0.67851 0.67851 0.67961 Alpha virt. eigenvalues -- 0.73001 0.73118 0.73119 0.73119 0.73827 Alpha virt. eigenvalues -- 0.73827 0.77914 0.77915 0.77915 1.03591 Alpha virt. eigenvalues -- 1.03591 1.27486 1.27488 1.27490 1.30282 Alpha virt. eigenvalues -- 1.30282 1.30282 1.58812 1.61869 1.61870 Alpha virt. eigenvalues -- 1.61871 1.63903 1.63904 1.69268 1.69270 Alpha virt. eigenvalues -- 1.69271 1.82224 1.82224 1.82225 1.83658 Alpha virt. eigenvalues -- 1.86847 1.86849 1.86850 1.90596 1.91314 Alpha virt. eigenvalues -- 1.91315 1.91315 1.92355 1.92355 2.10499 Alpha virt. eigenvalues -- 2.10500 2.10501 2.21819 2.21819 2.21820 Alpha virt. eigenvalues -- 2.40716 2.40717 2.44137 2.44137 2.44138 Alpha virt. eigenvalues -- 2.47225 2.47832 2.47833 2.47834 2.66401 Alpha virt. eigenvalues -- 2.66403 2.66404 2.71254 2.71255 2.75260 Alpha virt. eigenvalues -- 2.75261 2.75262 2.95976 3.03756 3.03757 Alpha virt. eigenvalues -- 3.03757 3.20519 3.20520 3.20520 3.23321 Alpha virt. eigenvalues -- 3.23321 3.23322 3.32439 3.32439 3.96305 Alpha virt. eigenvalues -- 4.31121 4.33171 4.33171 4.33172 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.928652 0.390117 0.390116 0.390117 -0.045907 -0.002985 2 H 0.390117 0.499910 -0.023035 -0.023036 -0.002990 -0.000389 3 H 0.390116 -0.023035 0.499897 -0.023035 0.003860 0.000010 4 H 0.390117 -0.023036 -0.023035 0.499903 -0.002987 0.003153 5 C -0.045907 -0.002990 0.003860 -0.002987 4.928692 0.390115 6 H -0.002985 -0.000389 0.000010 0.003153 0.390115 0.499896 7 H 0.003861 0.000011 -0.000192 0.000010 0.390116 -0.023034 8 H -0.002991 0.003158 0.000010 -0.000388 0.390115 -0.023037 9 C -0.045902 0.003861 -0.002988 -0.002988 -0.045907 -0.002989 10 H -0.002985 0.000010 0.003154 -0.000389 0.003860 0.000010 11 H 0.003860 -0.000192 0.000010 0.000011 -0.002988 -0.000389 12 H -0.002989 0.000010 -0.000388 0.003156 -0.002989 0.003155 13 C -0.045904 -0.002989 -0.002988 0.003861 -0.045911 0.003861 14 H -0.002986 0.003154 -0.000389 0.000010 -0.002988 0.000010 15 H 0.003860 0.000010 0.000011 -0.000192 -0.002989 0.000010 16 H -0.002989 -0.000388 0.003156 0.000010 0.003861 -0.000192 17 N 0.240642 -0.028840 -0.028836 -0.028838 0.240655 -0.028837 7 8 9 10 11 12 1 C 0.003861 -0.002991 -0.045902 -0.002985 0.003860 -0.002989 2 H 0.000011 0.003158 0.003861 0.000010 -0.000192 0.000010 3 H -0.000192 0.000010 -0.002988 0.003154 0.000010 -0.000388 4 H 0.000010 -0.000388 -0.002988 -0.000389 0.000011 0.003156 5 C 0.390116 0.390115 -0.045907 0.003860 -0.002988 -0.002989 6 H -0.023034 -0.023037 -0.002989 0.000010 -0.000389 0.003155 7 H 0.499897 -0.023034 -0.002987 0.000010 0.003154 -0.000389 8 H -0.023034 0.499900 0.003860 -0.000192 0.000010 0.000010 9 C -0.002987 0.003860 4.928680 0.390114 0.390115 0.390114 10 H 0.000010 -0.000192 0.390114 0.499897 -0.023034 -0.023039 11 H 0.003154 0.000010 0.390115 -0.023034 0.499898 -0.023034 12 H -0.000389 0.000010 0.390114 -0.023039 -0.023034 0.499897 13 C -0.002989 -0.002988 -0.045905 -0.002988 -0.002988 0.003860 14 H -0.000389 0.003155 0.003861 0.000010 0.000010 -0.000192 15 H 0.003156 -0.000389 -0.002989 -0.000388 0.003156 0.000010 16 H 0.000010 0.000010 -0.002987 0.003154 -0.000389 0.000010 17 N -0.028837 -0.028837 0.240650 -0.028836 -0.028837 -0.028833 13 14 15 16 17 1 C -0.045904 -0.002986 0.003860 -0.002989 0.240642 2 H -0.002989 0.003154 0.000010 -0.000388 -0.028840 3 H -0.002988 -0.000389 0.000011 0.003156 -0.028836 4 H 0.003861 0.000010 -0.000192 0.000010 -0.028838 5 C -0.045911 -0.002988 -0.002989 0.003861 0.240655 6 H 0.003861 0.000010 0.000010 -0.000192 -0.028837 7 H -0.002989 -0.000389 0.003156 0.000010 -0.028837 8 H -0.002988 0.003155 -0.000389 0.000010 -0.028837 9 C -0.045905 0.003861 -0.002989 -0.002987 0.240650 10 H -0.002988 0.000010 -0.000388 0.003154 -0.028836 11 H -0.002988 0.000010 0.003156 -0.000389 -0.028837 12 H 0.003860 -0.000192 0.000010 0.000010 -0.028833 13 C 4.928684 0.390116 0.390115 0.390115 0.240650 14 H 0.390116 0.499900 -0.023035 -0.023036 -0.028839 15 H 0.390115 -0.023035 0.499901 -0.023034 -0.028837 16 H 0.390115 -0.023036 -0.023034 0.499896 -0.028836 17 N 0.240650 -0.028839 -0.028837 -0.028836 6.780533 Mulliken charges: 1 1 C -0.195587 2 H 0.181617 3 H 0.181626 4 H 0.181623 5 C -0.195619 6 H 0.181630 7 H 0.181626 8 H 0.181627 9 C -0.195612 10 H 0.181630 11 H 0.181626 12 H 0.181629 13 C -0.195610 14 H 0.181627 15 H 0.181624 16 H 0.181629 17 N -0.397087 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.349280 5 C 0.349265 9 C 0.349273 13 C 0.349270 17 N -0.397087 Electronic spatial extent (au): = 447.1683 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= -25.8372 YY= -25.8373 ZZ= -25.8375 XY= -0.0001 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0001 YY= 0.0000 ZZ= -0.0002 XY= -0.0001 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.8927 YYY= -0.2706 ZZZ= 0.3990 XYY= -0.5621 XXY= -0.5883 XXZ= -0.1221 XZZ= -0.3297 YZZ= 0.8582 YYZ= -0.2771 XYZ= 0.0079 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -169.7187 YYYY= -176.5131 ZZZZ= -171.1997 XXXY= -1.9193 XXXZ= -0.7340 YYYX= 4.7380 YYYZ= -1.6509 ZZZX= -0.8252 ZZZY= 1.0138 XXYY= -57.0352 XXZZ= -62.3427 YYZZ= -55.5435 XXYZ= 0.6374 YYXZ= 1.5589 ZZXY= -2.8201 N-N= 2.130768477611D+02 E-N=-9.116141501318D+02 KE= 2.120109018112D+02 1|1| IMPERIAL COLLEGE-CHWS-275|FOpt|RB3LYP|6-31G(d,p)|C4H12N1(1+)|ML58 16|10-May-2018|0||# opt b3lyp/6-31g(d,p) geom=connectivity integral=gr id=ultrafine||[N(CH3)4]+ optimization||1,1|C,-0.3326851832,0.912874363 4,1.2325319897|H,0.7574434673,0.9067620027,1.2231037925|H,-0.700813423 7,1.9389825653,1.2226449928|H,-0.7017248593,0.3918880649,2.1162154649| C,-0.3328617922,-1.2220021115,0.0000799809|H,-0.7016251459,-1.72661959 45,0.8933256418|H,-0.7014074811,-1.7265721285,-0.8932818639|H,0.757274 3584,-1.2109760752,0.0002277912|C,-2.3454896828,0.2013735834,-0.000044 6404|H,-2.6983207188,1.2328882907,0.0000968437|H,-2.6983741984,-0.3142 418896,-0.8934310053|H,-2.6984905531,-0.314434649,0.8931788957|C,-0.33 26276507,0.9127281666,-1.2325581524|H,0.7575034957,0.9070687048,-1.222 8729131|H,-0.7012590789,0.3913699575,-2.1161927151|H,-0.7011456459,1.9 387018374,-1.2230455903|N,-0.8359214174,0.2012585217,0.0000215696||Ver sion=EM64W-G09RevD.01|State=1-A|HF=-214.1812733|RMSD=6.662e-009|RMSF=2 .078e-005|Dipole=-0.0000195,-0.000006,0.0000059|Quadrupole=0.0001401,- 0.0001016,-0.0000385,-0.0000451,-0.0000478,0.0000609|PG=C01 [X(C4H12N1 )]||@ IT IS A CAPITAL MISTAKE TO THEORIZE BEFORE ONE HAS DATA. INSENSIBLY ONE BEGINS TO TWIST FACTS TO SUIT THEORIES RATHER THAN THEORIES TO SUIT FACTS. -- SHERLOCK HOLMES Job cpu time: 0 days 0 hours 3 minutes 28.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu May 10 22:39:08 2018.