Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4412. 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 02-Mar-2014 ****************************************** %chk=\\ic.ac.uk\homes\nl411\Desktop\Mini Project\nl_mlc1_opt_631g_dp_2.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=tight b3lyp/6-31g(d,p) geom=connectivity int=ultrafine scf=conve r=9 ---------------------------------------------------------------------- 1/7=10,14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,6=9,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/7=10,14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,6=9,38=5/2; 7//1,2,3,16; 1/7=10,14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----------------------- [N(CH3)4]+ optimisation ----------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C -0.01125 0.54563 1.2574 H -0.3663 1.555 1.25643 H -0.36952 0.04236 2.13105 H 1.05875 0.54392 1.25838 C -0.01127 -1.63226 0. H -0.36764 -2.13655 0.87384 H -0.36826 -2.13677 -0.87346 H 1.05873 -1.63227 -0.00038 C -2.06459 -0.18031 0. H -2.42124 0.8285 0.00026 H -2.42126 -0.68449 -0.87378 H -2.42126 -0.68493 0.87352 C -0.01125 0.54563 -1.2574 H 1.05875 0.54579 -1.25731 H -0.36776 0.04112 -2.13106 H -0.36806 1.55438 -1.2575 N -0.52459 -0.18033 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) 179.8889 estimate D2E/DX2 ! ! D2 D(2,1,17,9) -60.1111 estimate D2E/DX2 ! ! D3 D(2,1,17,13) 59.8889 estimate D2E/DX2 ! ! D4 D(3,1,17,5) -60.1111 estimate D2E/DX2 ! ! D5 D(3,1,17,9) 59.8889 estimate D2E/DX2 ! ! D6 D(3,1,17,13) 179.8889 estimate D2E/DX2 ! ! D7 D(4,1,17,5) 59.8889 estimate D2E/DX2 ! ! D8 D(4,1,17,9) 179.8889 estimate D2E/DX2 ! ! D9 D(4,1,17,13) -60.1111 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 -0.011248 0.545628 1.257405 2 1 0 -0.366304 1.555002 1.256427 3 1 0 -0.369517 0.042360 2.131055 4 1 0 1.058750 0.543922 1.258384 5 6 0 -0.011274 -1.632260 0.000000 6 1 0 -0.367639 -2.136549 0.873840 7 1 0 -0.368256 -2.136767 -0.873463 8 1 0 1.058725 -1.632273 -0.000378 9 6 0 -2.064590 -0.180309 0.000000 10 1 0 -2.421244 0.828501 0.000255 11 1 0 -2.421263 -0.684486 -0.873779 12 1 0 -2.421263 -0.684928 0.873524 13 6 0 -0.011248 0.545628 -1.257405 14 1 0 1.058752 0.545786 -1.257306 15 1 0 -0.367760 0.041116 -2.131056 16 1 0 -0.368063 1.554382 -1.257504 17 7 0 -0.524590 -0.180328 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 3.444313 2.733877 2.732078 0.000000 6 H 2.732803 3.711323 2.515599 3.060618 1.070000 7 H 3.444314 4.262111 3.711566 3.710419 1.070000 8 H 2.733151 3.710659 3.063866 2.514022 1.070000 9 C 2.514809 2.733878 2.732078 3.444313 2.514810 10 H 2.732860 2.515661 3.060704 3.711365 3.444314 11 H 3.444314 3.711595 3.710390 4.262112 2.733095 12 H 2.733095 3.063782 2.513960 3.710618 2.732861 13 C 2.514810 2.732078 3.444314 2.733879 2.514809 14 H 2.732887 3.060745 3.711385 2.515690 2.733068 15 H 3.444314 3.710377 4.262111 3.711610 2.732886 16 H 2.733069 2.513932 3.710599 3.063742 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 -0.883346 -0.185389 -1.247770 2 1 0 -1.670792 0.538998 -1.238131 3 1 0 -0.289210 -0.054657 -2.128004 4 1 0 -1.303790 -1.169317 -1.244132 5 6 0 1.131696 -1.044370 -0.012448 6 1 0 1.726017 -0.915791 -0.892874 7 1 0 1.745669 -0.915320 0.854318 8 1 0 0.709711 -2.027631 -0.007437 9 6 0 0.607350 1.415162 -0.006669 10 1 0 -0.178962 2.140795 0.001724 11 1 0 1.220901 1.544057 0.860418 12 1 0 1.202099 1.543893 -0.886784 13 6 0 -0.855699 -0.185403 1.266888 14 1 0 -1.277847 -1.168597 1.271424 15 1 0 -0.241904 -0.056787 2.133844 16 1 0 -1.641891 0.540356 1.275634 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 210.8242935772 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 135 RedAO= T EigKep= 6.41D-03 NBF= 135 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 135 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=43473520. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -214.175558920 A.U. after 13 cycles NFock= 13 Conv=0.14D-09 -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 0.29126 Alpha virt. eigenvalues -- 0.29126 0.35879 0.45574 0.45574 0.45574 Alpha virt. eigenvalues -- 0.55071 0.55071 0.55071 0.63064 0.63064 Alpha virt. eigenvalues -- 0.63064 0.67941 0.67941 0.67941 0.68891 Alpha virt. eigenvalues -- 0.73890 0.74434 0.74434 0.74434 0.75233 Alpha virt. eigenvalues -- 0.75233 0.79521 0.79521 0.79521 1.04327 Alpha virt. eigenvalues -- 1.04327 1.25415 1.25415 1.25415 1.28720 Alpha virt. eigenvalues -- 1.28720 1.28720 1.56840 1.58956 1.58956 Alpha virt. eigenvalues -- 1.58956 1.63148 1.63148 1.66321 1.66322 Alpha virt. eigenvalues -- 1.66322 1.84098 1.84098 1.84098 1.84821 Alpha virt. eigenvalues -- 1.89539 1.89539 1.89539 1.89767 1.94452 Alpha virt. eigenvalues -- 1.94453 1.95061 1.95061 1.95061 2.12428 Alpha virt. eigenvalues -- 2.12428 2.12428 2.22158 2.22158 2.22158 Alpha virt. eigenvalues -- 2.40682 2.40682 2.44533 2.44533 2.44533 Alpha virt. eigenvalues -- 2.50330 2.51642 2.51642 2.51642 2.70666 Alpha virt. eigenvalues -- 2.70666 2.70666 2.72968 2.72968 2.77139 Alpha virt. eigenvalues -- 2.77139 2.77139 3.01245 3.08818 3.08818 Alpha virt. eigenvalues -- 3.08818 3.25135 3.25135 3.25135 3.26952 Alpha virt. eigenvalues -- 3.26952 3.26952 3.35691 3.35691 3.92047 Alpha virt. eigenvalues -- 4.28930 4.32960 4.32960 4.32961 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.904609 0.392626 0.392625 0.392625 -0.041131 -0.002397 2 H 0.392626 0.496424 -0.024313 -0.024313 0.003393 0.000004 3 H 0.392625 -0.024313 0.496426 -0.024315 -0.002402 0.002699 4 H 0.392625 -0.024313 -0.024315 0.496427 -0.002405 -0.000332 5 C -0.041131 0.003393 -0.002402 -0.002405 4.904575 0.392627 6 H -0.002397 0.000004 0.002699 -0.000332 0.392627 0.496436 7 H 0.003393 -0.000165 0.000003 0.000004 0.392626 -0.024317 8 H -0.002411 0.000004 -0.000328 0.002707 0.392626 -0.024315 9 C -0.041133 -0.002402 -0.002406 0.003393 -0.041132 -0.002405 10 H -0.002396 0.002698 -0.000332 0.000004 0.003393 0.000004 11 H 0.003393 0.000003 0.000004 -0.000165 -0.002406 -0.000330 12 H -0.002411 -0.000329 0.002708 0.000004 -0.002402 0.002703 13 C -0.041133 -0.002406 0.003393 -0.002402 -0.041134 0.003393 14 H -0.002396 -0.000332 0.000004 0.002698 -0.002405 0.000004 15 H 0.003393 0.000004 -0.000165 0.000003 -0.002401 0.000004 16 H -0.002411 0.002708 0.000004 -0.000329 0.003393 -0.000165 17 N 0.240170 -0.026902 -0.026904 -0.026905 0.240160 -0.026906 7 8 9 10 11 12 1 C 0.003393 -0.002411 -0.041133 -0.002396 0.003393 -0.002411 2 H -0.000165 0.000004 -0.002402 0.002698 0.000003 -0.000329 3 H 0.000003 -0.000328 -0.002406 -0.000332 0.000004 0.002708 4 H 0.000004 0.002707 0.003393 0.000004 -0.000165 0.000004 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 0.496435 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 0.002703 -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 -0.002406 -0.000332 0.000004 0.002708 -0.026902 3 H 0.003393 0.000004 -0.000165 0.000004 -0.026904 4 H -0.002402 0.002698 0.000003 -0.000329 -0.026905 5 C -0.041134 -0.002405 -0.002401 0.003393 0.240160 6 H 0.003393 0.000004 0.000004 -0.000165 -0.026906 7 H -0.002405 -0.000330 0.002703 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 4.904610 0.392626 0.392625 0.392625 0.240169 14 H 0.392626 0.496426 -0.024316 -0.024313 -0.026906 15 H 0.392625 -0.024316 0.496427 -0.024313 -0.026904 16 H 0.392625 -0.024313 -0.024313 0.496425 -0.026900 17 N 0.240169 -0.026906 -0.026904 -0.026900 6.781734 Mulliken charges: 1 1 C -0.195014 2 H 0.183298 3 H 0.183300 4 H 0.183300 5 C -0.194973 6 H 0.183293 7 H 0.183291 8 H 0.183288 9 C -0.195002 10 H 0.183299 11 H 0.183297 12 H 0.183296 13 C -0.195011 14 H 0.183302 15 H 0.183299 16 H 0.183296 17 N -0.419561 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.354885 5 C 0.354900 9 C 0.354889 13 C 0.354886 17 N -0.419561 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= 0.2425 YYY= 1.1453 ZZZ= 0.0616 XYY= 1.6340 XXY= -0.7462 XXZ= -0.0431 XZZ= -1.8768 YZZ= -0.3990 YYZ= -0.0185 XYZ= 0.0024 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -181.6102 YYYY= -172.4715 ZZZZ= -173.2869 XXXY= -3.8247 XXXZ= 0.1877 YYYX= 1.7790 YYYZ= -0.0144 ZZZX= -0.0947 ZZZY= -0.0732 XXYY= -55.6798 XXZZ= -54.8643 YYZZ= -64.0031 XXYZ= 0.0876 YYXZ= -0.0929 ZZXY= 2.0458 N-N= 2.108242935772D+02 E-N=-9.072956379120D+02 KE= 2.121355865640D+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 -0.007597665 -0.010734220 -0.018603771 2 1 -0.006317861 0.013075748 -0.002807773 3 1 -0.006351241 -0.008946157 0.009921011 4 1 0.014435213 -0.001631431 -0.002786086 5 6 -0.007596569 0.021491705 0.000001293 6 1 -0.006330899 -0.004106968 0.012721561 7 1 -0.006340633 -0.004109679 -0.012714517 8 1 0.014430478 0.003234957 -0.000005196 9 6 0.022786031 0.000003258 -0.000000945 10 1 -0.001763172 0.014688600 0.000003866 11 1 -0.001766208 -0.007339496 -0.012720559 12 1 -0.001766203 -0.007346957 0.012715570 13 6 -0.007595304 -0.010739989 0.018606294 14 1 0.014436255 -0.001610811 0.002798270 15 1 -0.006331116 -0.008960483 -0.009920722 16 1 -0.006337642 0.013069355 0.002794687 17 7 0.000006534 -0.000037431 -0.000002985 ------------------------------------------------------------------- Cartesian Forces: Max 0.022786031 RMS 0.009602444 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017511665 RMS 0.006967098 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=-1.21092761D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03879521 RMS(Int)= 0.00033584 Iteration 2 RMS(Cart)= 0.00044854 RMS(Int)= 0.00010720 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00010720 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 2.05955 R2 2.02201 0.01443 0.00000 0.03755 0.03755 2.05956 R3 2.02201 0.01444 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 0.03755 0.03755 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 2.05954 R8 2.91018 -0.01751 0.00000 -0.05890 -0.05890 2.85128 R9 2.02201 0.01444 0.00000 0.03756 0.03756 2.05956 R10 2.02201 0.01443 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 -0.05883 -0.05883 2.85135 R13 2.02201 0.01444 0.00000 0.03756 0.03756 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 2.05956 R16 2.91018 -0.01749 0.00000 -0.05882 -0.05882 2.85136 A1 1.91063 0.00327 0.00000 0.01897 0.01877 1.92940 A2 1.91063 0.00327 0.00000 0.01897 0.01877 1.92940 A3 1.91063 -0.00327 0.00000 -0.01898 -0.01917 1.89146 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 -0.00326 0.00000 -0.01896 -0.01916 1.89148 A7 1.91063 0.00327 0.00000 0.01899 0.01879 1.92943 A8 1.91063 0.00327 0.00000 0.01900 0.01880 1.92943 A9 1.91063 -0.00327 0.00000 -0.01900 -0.01920 1.89144 A10 1.91063 0.00327 0.00000 0.01901 0.01880 1.92944 A11 1.91063 -0.00327 0.00000 -0.01901 -0.01920 1.89143 A12 1.91063 -0.00327 0.00000 -0.01900 -0.01919 1.89144 A13 1.91063 0.00327 0.00000 0.01898 0.01878 1.92941 A14 1.91063 0.00327 0.00000 0.01898 0.01878 1.92941 A15 1.91063 -0.00327 0.00000 -0.01902 -0.01921 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 -0.01896 -0.01915 1.89148 A19 1.91063 0.00327 0.00000 0.01897 0.01877 1.92940 A20 1.91063 0.00326 0.00000 0.01897 0.01877 1.92940 A21 1.91063 -0.00326 0.00000 -0.01897 -0.01916 1.89147 A22 1.91063 0.00327 0.00000 0.01897 0.01877 1.92940 A23 1.91063 -0.00327 0.00000 -0.01898 -0.01917 1.89146 A24 1.91063 -0.00326 0.00000 -0.01897 -0.01916 1.89147 A25 1.91063 0.00000 0.00000 0.00002 0.00002 1.91066 A26 1.91063 0.00000 0.00000 -0.00003 -0.00003 1.91060 A27 1.91063 0.00000 0.00000 -0.00002 -0.00002 1.91062 A28 1.91063 0.00000 0.00000 0.00003 0.00003 1.91067 A29 1.91063 0.00000 0.00000 0.00002 0.00002 1.91065 A30 1.91063 0.00000 0.00000 -0.00003 -0.00003 1.91061 D1 3.13965 0.00000 0.00000 0.00036 0.00036 3.14001 D2 -1.04914 0.00001 0.00000 0.00039 0.00039 -1.04874 D3 1.04526 0.00000 0.00000 0.00033 0.00033 1.04559 D4 -1.04914 0.00000 0.00000 0.00035 0.00035 -1.04878 D5 1.04526 0.00001 0.00000 0.00039 0.00039 1.04565 D6 3.13965 0.00000 0.00000 0.00033 0.00033 3.13998 D7 1.04526 0.00000 0.00000 0.00035 0.00035 1.04561 D8 3.13965 0.00001 0.00000 0.00039 0.00039 3.14004 D9 -1.04914 0.00000 0.00000 0.00033 0.00033 -1.04881 D10 1.04682 0.00000 0.00000 -0.00001 -0.00001 1.04681 D11 -1.04757 0.00000 0.00000 -0.00001 -0.00001 -1.04758 D12 3.14122 0.00000 0.00000 -0.00001 -0.00001 3.14121 D13 3.14122 0.00000 0.00000 -0.00002 -0.00002 3.14120 D14 1.04682 0.00000 0.00000 -0.00002 -0.00002 1.04680 D15 -1.04757 0.00000 0.00000 -0.00002 -0.00002 -1.04759 D16 -1.04757 0.00000 0.00000 -0.00001 -0.00001 -1.04759 D17 3.14122 0.00000 0.00000 -0.00001 -0.00001 3.14121 D18 1.04682 0.00000 0.00000 -0.00001 -0.00001 1.04681 D19 1.04694 0.00000 0.00000 -0.00005 -0.00005 1.04689 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 -0.00007 -0.00007 3.14127 D23 -1.04745 0.00000 0.00000 -0.00004 -0.00004 -1.04749 D24 1.04694 0.00000 0.00000 -0.00001 -0.00001 1.04693 D25 -1.04745 0.00000 0.00000 -0.00005 -0.00005 -1.04750 D26 1.04694 0.00000 0.00000 -0.00002 -0.00002 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 -0.00008 -0.00008 3.14132 D31 3.14140 0.00000 0.00000 -0.00002 -0.00002 3.14138 D32 1.04700 0.00000 0.00000 -0.00005 -0.00005 1.04696 D33 -1.04739 0.00000 0.00000 -0.00008 -0.00008 -1.04747 D34 -1.04739 0.00000 0.00000 -0.00002 -0.00002 -1.04741 D35 3.14140 0.00000 0.00000 -0.00005 -0.00005 3.14135 D36 1.04700 0.00000 0.00000 -0.00008 -0.00008 1.04692 Item Value Threshold Converged? Maximum Force 0.017512 0.000015 NO RMS Force 0.006967 0.000010 NO Maximum Displacement 0.094917 0.000060 NO RMS Displacement 0.039163 0.000040 NO Predicted change in Energy=-6.293188D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.021630 0.530943 1.231987 2 1 0 -0.393347 1.555287 1.213043 3 1 0 -0.396069 0.004315 2.109642 4 1 0 1.068041 0.519067 1.214751 5 6 0 -0.021675 -1.602926 0.000015 6 1 0 -0.394460 -2.099035 0.895963 7 1 0 -0.395099 -2.099277 -0.895531 8 1 0 1.067989 -1.582045 -0.000373 9 6 0 -2.033445 -0.180280 -0.000015 10 1 0 -2.376866 0.854073 0.000261 11 1 0 -2.377006 -0.697159 -0.895905 12 1 0 -2.377028 -0.697649 0.895584 13 6 0 -0.021601 0.530916 -1.231986 14 1 0 1.068072 0.520668 -1.213776 15 1 0 -0.394478 0.003178 -2.109638 16 1 0 -0.394855 1.554720 -1.214021 17 7 0 -0.524577 -0.180373 -0.000001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089869 0.000000 3 H 1.089871 1.791483 0.000000 4 H 1.089872 1.791483 1.791485 0.000000 5 C 2.463971 3.403511 2.678417 2.676923 0.000000 6 H 2.677443 3.668053 2.428395 3.015791 1.089869 7 H 3.403508 4.219233 3.668264 3.667396 1.089868 8 H 2.677816 3.667524 3.018636 2.427179 1.089864 9 C 2.463954 2.678362 2.676888 3.403522 2.463969 10 H 2.677443 2.428350 3.015814 3.668051 3.403494 11 H 3.403522 3.668253 3.667355 4.219292 2.677811 12 H 2.677780 3.018524 2.427115 3.667528 2.677547 13 C 2.463973 2.676882 3.403529 2.678429 2.463962 14 H 2.677558 3.015897 3.668165 2.428528 2.677777 15 H 3.403529 3.667322 4.219280 3.668333 2.677534 16 H 2.677755 2.427064 3.667491 3.018539 3.403509 17 N 1.508881 2.121606 2.121607 2.121620 1.508830 6 7 8 9 10 6 H 0.000000 7 H 1.791494 0.000000 8 H 1.791495 1.791497 0.000000 9 C 2.677811 2.677439 3.403504 0.000000 10 H 3.667842 3.667713 4.219206 1.089874 0.000000 11 H 3.017704 2.427734 3.667832 1.089871 1.791490 12 H 2.427851 3.016736 3.667838 1.089870 1.791492 13 C 3.403503 2.677800 2.677439 2.463954 2.677711 14 H 3.667812 3.017658 2.427705 3.403521 3.667784 15 H 3.667825 2.427833 3.016744 2.677757 3.017542 16 H 4.219237 3.667851 3.667717 2.677502 2.427705 17 N 2.121543 2.121540 2.121545 1.508868 2.121568 11 12 13 14 15 11 H 0.000000 12 H 1.791489 0.000000 13 C 2.677509 3.403522 0.000000 14 H 3.667794 4.219290 1.089873 0.000000 15 H 2.427764 3.667836 1.089871 1.791485 0.000000 16 H 3.016800 3.667780 1.089870 1.791485 1.791483 17 N 2.121604 2.121607 1.508875 2.121613 2.121600 16 17 16 H 0.000000 17 N 2.121608 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 -1.292537 -0.098892 0.772171 2 1 0 -1.563660 0.898694 1.117322 3 1 0 -2.060098 -0.495548 0.107841 4 1 0 -1.136691 -0.767341 1.618757 5 6 0 0.400194 -1.370385 -0.488431 6 1 0 -0.392018 -1.750042 -1.133470 7 1 0 1.333872 -1.278264 -1.043022 8 1 0 0.532042 -2.018768 0.377606 9 6 0 -0.188907 0.919628 -1.181208 10 1 0 -0.477376 1.902394 -0.808674 11 1 0 0.753708 0.978288 -1.725133 12 1 0 -0.972087 0.506367 -1.816551 13 6 0 1.081247 0.549655 0.897470 14 1 0 1.202559 -0.126908 1.743265 15 1 0 2.005195 0.613261 0.322933 16 1 0 0.774501 1.538057 1.239207 17 7 0 0.000010 -0.000032 -0.000014 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6304010 4.6303765 4.6303484 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 213.3530050737 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: "\\ic.ac.uk\homes\nl411\Desktop\Mini Project\nl_mlc1_opt_631g_dp_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.723630 0.256672 -0.635505 0.081312 Ang= 87.29 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=43473520. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -214.181107586 A.U. after 12 cycles NFock= 12 Conv=0.33D-09 -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 -0.000850375 -0.001204282 -0.002080497 2 1 0.000636092 0.000330862 0.001253980 3 1 0.000651339 0.000909805 0.000917901 4 1 0.000103006 0.000728721 0.001243410 5 6 -0.000852574 0.002393339 0.000000239 6 1 0.000648904 -0.001254722 -0.000336199 7 1 0.000651980 -0.001253393 0.000337051 8 1 0.000103883 -0.001448094 0.000001393 9 6 0.002546393 0.000008756 -0.000008787 10 1 -0.001398197 -0.000390217 -0.000002542 11 1 -0.001398190 0.000196097 0.000334347 12 1 -0.001392835 0.000192132 -0.000334252 13 6 -0.000837131 -0.001203257 0.002075365 14 1 0.000098314 0.000722319 -0.001247190 15 1 0.000650353 0.000914010 -0.000920501 16 1 0.000646804 0.000335344 -0.001251528 17 7 -0.000007767 0.000022580 0.000017811 ------------------------------------------------------------------- Cartesian Forces: Max 0.002546393 RMS 0.001000815 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001657552 RMS 0.000900009 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 5.9558D-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=-2.42339642D-04 EMin= 2.29999819D-03 Quartic linear search produced a step of -0.07899. Iteration 1 RMS(Cart)= 0.00806485 RMS(Int)= 0.00002902 Iteration 2 RMS(Cart)= 0.00002565 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 2.05955 0.00007 -0.00297 0.00408 0.00111 2.06067 R2 2.05956 0.00008 -0.00297 0.00409 0.00112 2.06068 R3 2.05956 0.00008 -0.00297 0.00409 0.00112 2.06068 R4 2.85137 0.00163 0.00464 -0.00090 0.00374 2.85511 R5 2.05955 0.00007 -0.00297 0.00408 0.00112 2.06067 R6 2.05955 0.00007 -0.00297 0.00408 0.00111 2.06066 R7 2.05954 0.00008 -0.00296 0.00409 0.00112 2.06067 R8 2.85128 0.00166 0.00465 -0.00083 0.00383 2.85510 R9 2.05956 0.00007 -0.00297 0.00408 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 0.00112 2.06067 R12 2.85135 0.00164 0.00465 -0.00087 0.00378 2.85513 R13 2.05956 0.00007 -0.00297 0.00407 0.00111 2.06067 R14 2.05956 0.00008 -0.00297 0.00409 0.00113 2.06068 R15 2.05956 0.00007 -0.00297 0.00408 0.00112 2.06067 R16 2.85136 0.00165 0.00465 -0.00086 0.00379 2.85515 A1 1.92940 -0.00149 -0.00148 -0.00655 -0.00805 1.92135 A2 1.92940 -0.00148 -0.00148 -0.00653 -0.00803 1.92137 A3 1.89146 0.00155 0.00151 0.00681 0.00830 1.89976 A4 1.92940 -0.00148 -0.00148 -0.00653 -0.00803 1.92137 A5 1.89146 0.00155 0.00151 0.00684 0.00833 1.89980 A6 1.89148 0.00155 0.00151 0.00680 0.00829 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 1.92135 A9 1.89144 0.00156 0.00152 0.00686 0.00835 1.89979 A10 1.92944 -0.00149 -0.00149 -0.00657 -0.00808 1.92136 A11 1.89143 0.00156 0.00152 0.00686 0.00835 1.89978 A12 1.89144 0.00156 0.00152 0.00685 0.00835 1.89979 A13 1.92941 -0.00149 -0.00148 -0.00657 -0.00808 1.92133 A14 1.92941 -0.00149 -0.00148 -0.00655 -0.00806 1.92136 A15 1.89142 0.00156 0.00152 0.00686 0.00835 1.89977 A16 1.92941 -0.00149 -0.00148 -0.00654 -0.00805 1.92136 A17 1.89147 0.00156 0.00151 0.00687 0.00836 1.89984 A18 1.89148 0.00155 0.00151 0.00679 0.00828 1.89976 A19 1.92940 -0.00149 -0.00148 -0.00655 -0.00806 1.92134 A20 1.92940 -0.00149 -0.00148 -0.00655 -0.00805 1.92135 A21 1.89147 0.00155 0.00151 0.00680 0.00829 1.89977 A22 1.92940 -0.00149 -0.00148 -0.00655 -0.00805 1.92135 A23 1.89146 0.00156 0.00151 0.00686 0.00835 1.89981 A24 1.89147 0.00155 0.00151 0.00684 0.00833 1.89980 A25 1.91066 0.00000 0.00000 -0.00002 -0.00002 1.91064 A26 1.91060 0.00000 0.00000 0.00001 0.00001 1.91061 A27 1.91062 0.00000 0.00000 0.00000 0.00000 1.91062 A28 1.91067 0.00000 0.00000 0.00002 0.00002 1.91069 A29 1.91065 0.00000 0.00000 -0.00004 -0.00004 1.91061 A30 1.91061 0.00000 0.00000 0.00002 0.00002 1.91063 D1 3.14001 0.00000 -0.00003 0.00226 0.00223 -3.14094 D2 -1.04874 0.00001 -0.00003 0.00228 0.00225 -1.04649 D3 1.04559 0.00001 -0.00003 0.00231 0.00229 1.04788 D4 -1.04878 0.00000 -0.00003 0.00225 0.00222 -1.04656 D5 1.04565 0.00001 -0.00003 0.00227 0.00224 1.04789 D6 3.13998 0.00001 -0.00003 0.00231 0.00228 -3.14093 D7 1.04561 0.00000 -0.00003 0.00227 0.00224 1.04785 D8 3.14004 0.00001 -0.00003 0.00229 0.00226 -3.14088 D9 -1.04881 0.00001 -0.00003 0.00232 0.00230 -1.04651 D10 1.04681 0.00000 0.00000 0.00010 0.00010 1.04691 D11 -1.04758 0.00000 0.00000 0.00008 0.00008 -1.04750 D12 3.14121 0.00000 0.00000 0.00007 0.00007 3.14128 D13 3.14120 0.00000 0.00000 0.00010 0.00010 3.14130 D14 1.04680 0.00000 0.00000 0.00009 0.00009 1.04689 D15 -1.04759 0.00000 0.00000 0.00007 0.00007 -1.04752 D16 -1.04759 0.00000 0.00000 0.00010 0.00010 -1.04749 D17 3.14121 0.00000 0.00000 0.00008 0.00008 3.14129 D18 1.04681 0.00000 0.00000 0.00007 0.00007 1.04688 D19 1.04689 0.00000 0.00000 -0.00009 -0.00009 1.04680 D20 3.14132 0.00000 0.00000 -0.00009 -0.00009 3.14123 D21 -1.04745 0.00000 0.00000 -0.00011 -0.00011 -1.04756 D22 3.14127 0.00000 0.00001 -0.00008 -0.00008 3.14119 D23 -1.04749 0.00000 0.00000 -0.00008 -0.00008 -1.04757 D24 1.04693 0.00000 0.00000 -0.00010 -0.00010 1.04683 D25 -1.04750 0.00000 0.00000 -0.00008 -0.00007 -1.04757 D26 1.04693 0.00000 0.00000 -0.00008 -0.00007 1.04685 D27 3.14135 0.00000 0.00000 -0.00010 -0.00010 3.14125 D28 1.04699 0.00000 0.00000 -0.00042 -0.00042 1.04657 D29 -1.04744 0.00000 0.00000 -0.00038 -0.00037 -1.04781 D30 3.14132 0.00000 0.00001 -0.00040 -0.00039 3.14093 D31 3.14138 0.00000 0.00000 -0.00043 -0.00043 3.14095 D32 1.04696 0.00000 0.00000 -0.00039 -0.00038 1.04657 D33 -1.04747 0.00000 0.00001 -0.00040 -0.00040 -1.04787 D34 -1.04741 0.00000 0.00000 -0.00041 -0.00041 -1.04782 D35 3.14135 0.00000 0.00000 -0.00037 -0.00036 3.14099 D36 1.04692 0.00000 0.00001 -0.00038 -0.00038 1.04654 Item Value Threshold Converged? Maximum Force 0.001658 0.000015 NO RMS Force 0.000900 0.000010 NO Maximum Displacement 0.021180 0.000060 NO RMS Displacement 0.008071 0.000040 NO Predicted change in Energy=-1.631673D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.020935 0.531868 1.233604 2 1 0 -0.390361 1.557793 1.223583 3 1 0 -0.389579 0.009711 2.117101 4 1 0 1.069467 0.526345 1.223076 5 6 0 -0.021227 -1.604888 0.000122 6 1 0 -0.390165 -2.108847 0.893997 7 1 0 -0.390550 -2.109122 -0.893434 8 1 0 1.069168 -1.593253 -0.000114 9 6 0 -2.035469 -0.180013 -0.000099 10 1 0 -2.387536 0.852050 0.000196 11 1 0 -2.387890 -0.695632 -0.893989 12 1 0 -2.387936 -0.696186 0.893455 13 6 0 -0.020733 0.531706 -1.233625 14 1 0 1.069661 0.526133 -1.222951 15 1 0 -0.389254 0.009451 -2.117118 16 1 0 -0.390093 1.557660 -1.223811 17 7 0 -0.524601 -0.180354 0.000007 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090458 0.000000 3 H 1.090464 1.787438 0.000000 4 H 1.090467 1.787452 1.787458 0.000000 5 C 2.467226 3.411110 2.687789 2.688380 0.000000 6 H 2.687943 3.681424 2.446277 3.030356 1.090460 7 H 3.411119 4.234150 3.681409 3.681977 1.090456 8 H 2.688220 3.681950 3.029857 2.447221 1.090458 9 C 2.467214 2.687704 2.688398 3.411119 2.467273 10 H 2.687863 2.446110 3.030289 3.681357 3.411153 11 H 3.411141 3.681325 3.682040 4.234207 2.688359 12 H 2.688217 3.029805 2.447250 3.681966 2.687953 13 C 2.467230 2.688373 3.411142 2.687740 2.467219 14 H 2.687768 3.030101 3.681307 2.446028 2.688344 15 H 3.411146 3.682070 4.234218 3.681296 2.687794 16 H 2.688386 2.447394 3.682097 3.030047 3.411127 17 N 1.510861 2.129862 2.129892 2.129877 1.510855 6 7 8 9 10 6 H 0.000000 7 H 1.787432 0.000000 8 H 1.787435 1.787434 0.000000 9 C 2.688278 2.687986 3.411161 0.000000 10 H 3.681750 3.681721 4.234184 1.090461 0.000000 11 H 3.030673 2.446901 3.681846 1.090460 1.787425 12 H 2.446774 3.029672 3.681680 1.090462 1.787442 13 C 3.411126 2.688209 2.687915 2.467244 2.688251 14 H 3.681804 3.030737 2.446861 3.411135 3.681646 15 H 3.681576 2.446580 3.029416 2.688436 3.030862 16 H 4.234193 3.681635 3.681730 2.687795 2.446601 17 N 2.129878 2.129872 2.129879 1.510869 2.129879 11 12 13 14 15 11 H 0.000000 12 H 1.787444 0.000000 13 C 2.687963 3.411135 0.000000 14 H 3.681791 4.234172 1.090460 0.000000 15 H 2.446984 3.681875 1.090466 1.787435 0.000000 16 H 3.029406 3.681578 1.090461 1.787436 1.787442 17 N 2.129927 2.129871 1.510881 2.129887 2.129921 16 17 16 H 0.000000 17 N 2.129910 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 -0.333098 -0.803483 1.235369 2 1 0 -1.090195 -0.268788 1.809829 3 1 0 -0.714268 -1.778295 0.929486 4 1 0 0.572145 -0.925414 1.831008 5 6 0 1.048182 -0.729257 -0.807609 6 1 0 0.655048 -1.704555 -1.096299 7 1 0 1.280573 -0.141249 -1.696055 8 1 0 1.942191 -0.852122 -0.195441 9 6 0 -1.245918 0.178349 -0.835841 10 1 0 -1.995041 0.704860 -0.243636 11 1 0 -0.994414 0.759303 -1.723726 12 1 0 -1.619930 -0.804353 -1.124837 13 6 0 0.530836 1.354396 0.408086 14 1 0 1.428673 1.213897 1.010790 15 1 0 0.768375 1.925032 -0.490282 16 1 0 -0.233163 1.871747 0.989255 17 7 0 0.000000 -0.000014 -0.000018 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6102639 4.6101685 4.6101196 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 212.9402637706 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: "\\ic.ac.uk\homes\nl411\Desktop\Mini Project\nl_mlc1_opt_631g_dp_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.878717 0.028154 -0.233947 -0.415130 Ang= 57.02 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=43473520. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -214.181267126 A.U. after 10 cycles NFock= 10 Conv=0.72D-09 -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 -0.000227752 -0.000327444 -0.000558122 2 1 0.000103578 -0.000191066 0.000048974 3 1 0.000093861 0.000140111 -0.000147985 4 1 -0.000219053 0.000027046 0.000058107 5 6 -0.000229720 0.000635667 -0.000005050 6 1 0.000095892 0.000054708 -0.000192124 7 1 0.000099717 0.000052690 0.000189716 8 1 -0.000213493 -0.000053523 0.000003703 9 6 0.000687111 -0.000003616 0.000003254 10 1 0.000019498 -0.000220407 -0.000004282 11 1 0.000018854 0.000103849 0.000193118 12 1 0.000014300 0.000106204 -0.000196035 13 6 -0.000229616 -0.000324236 0.000558861 14 1 -0.000216690 0.000025361 -0.000049139 15 1 0.000097991 0.000144260 0.000150450 16 1 0.000098929 -0.000194550 -0.000043844 17 7 0.000006593 0.000024945 -0.000009603 ------------------------------------------------------------------- Cartesian Forces: Max 0.000687111 RMS 0.000220019 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000750957 RMS 0.000185840 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= -1.60D-04 DEPred=-1.63D-04 R= 9.78D-01 TightC=F SS= 1.41D+00 RLast= 4.16D-02 DXNew= 8.4853D-01 1.2483D-01 Trust test= 9.78D-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 0.15095 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 0.34503 0.37206 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37235 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-5.11958742D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.99052 0.00948 Iteration 1 RMS(Cart)= 0.00102787 RMS(Int)= 0.00000050 Iteration 2 RMS(Cart)= 0.00000062 RMS(Int)= 0.00000007 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 2.06016 R2 2.06068 -0.00022 -0.00001 -0.00051 -0.00052 2.06016 R3 2.06068 -0.00022 -0.00001 -0.00051 -0.00052 2.06017 R4 2.85511 -0.00074 -0.00004 -0.00244 -0.00247 2.85264 R5 2.06067 -0.00021 -0.00001 -0.00050 -0.00051 2.06016 R6 2.06066 -0.00021 -0.00001 -0.00049 -0.00050 2.06016 R7 2.06067 -0.00021 -0.00001 -0.00050 -0.00051 2.06016 R8 2.85510 -0.00073 -0.00004 -0.00242 -0.00245 2.85265 R9 2.06067 -0.00021 -0.00001 -0.00050 -0.00051 2.06017 R10 2.06067 -0.00021 -0.00001 -0.00050 -0.00051 2.06016 R11 2.06067 -0.00021 -0.00001 -0.00050 -0.00051 2.06017 R12 2.85513 -0.00074 -0.00004 -0.00244 -0.00248 2.85265 R13 2.06067 -0.00022 -0.00001 -0.00051 -0.00052 2.06015 R14 2.06068 -0.00022 -0.00001 -0.00052 -0.00053 2.06015 R15 2.06067 -0.00022 -0.00001 -0.00050 -0.00051 2.06016 R16 2.85515 -0.00075 -0.00004 -0.00248 -0.00252 2.85263 A1 1.92135 -0.00005 0.00008 -0.00070 -0.00063 1.92072 A2 1.92137 -0.00006 0.00008 -0.00073 -0.00066 1.92071 A3 1.89976 0.00006 -0.00008 0.00075 0.00067 1.90043 A4 1.92137 -0.00006 0.00008 -0.00073 -0.00065 1.92072 A5 1.89980 0.00005 -0.00008 0.00068 0.00061 1.90040 A6 1.89977 0.00007 -0.00008 0.00078 0.00070 1.90047 A7 1.92135 -0.00006 0.00008 -0.00071 -0.00063 1.92072 A8 1.92135 -0.00005 0.00008 -0.00071 -0.00064 1.92072 A9 1.89979 0.00005 -0.00008 0.00070 0.00062 1.90041 A10 1.92136 -0.00005 0.00008 -0.00069 -0.00061 1.92074 A11 1.89978 0.00006 -0.00008 0.00076 0.00068 1.90046 A12 1.89979 0.00005 -0.00008 0.00070 0.00062 1.90041 A13 1.92133 -0.00005 0.00008 -0.00069 -0.00061 1.92072 A14 1.92136 -0.00005 0.00008 -0.00068 -0.00060 1.92076 A15 1.89977 0.00006 -0.00008 0.00073 0.00065 1.90042 A16 1.92136 -0.00006 0.00008 -0.00077 -0.00069 1.92067 A17 1.89984 0.00006 -0.00008 0.00071 0.00063 1.90047 A18 1.89976 0.00006 -0.00008 0.00075 0.00067 1.90043 A19 1.92134 -0.00005 0.00008 -0.00070 -0.00062 1.92072 A20 1.92135 -0.00005 0.00008 -0.00068 -0.00060 1.92075 A21 1.89977 0.00006 -0.00008 0.00074 0.00066 1.90043 A22 1.92135 -0.00005 0.00008 -0.00071 -0.00063 1.92072 A23 1.89981 0.00005 -0.00008 0.00070 0.00062 1.90043 A24 1.89980 0.00005 -0.00008 0.00069 0.00061 1.90041 A25 1.91064 0.00000 0.00000 -0.00001 -0.00001 1.91063 A26 1.91061 0.00000 0.00000 0.00002 0.00002 1.91063 A27 1.91062 0.00000 0.00000 0.00004 0.00004 1.91066 A28 1.91069 -0.00001 0.00000 -0.00008 -0.00008 1.91061 A29 1.91061 0.00000 0.00000 0.00002 0.00002 1.91064 A30 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 D1 -3.14094 0.00000 -0.00002 -0.00117 -0.00119 3.14105 D2 -1.04649 0.00000 -0.00002 -0.00125 -0.00128 -1.04777 D3 1.04788 0.00000 -0.00002 -0.00122 -0.00124 1.04664 D4 -1.04656 0.00000 -0.00002 -0.00117 -0.00119 -1.04775 D5 1.04789 -0.00001 -0.00002 -0.00126 -0.00128 1.04661 D6 -3.14093 0.00000 -0.00002 -0.00122 -0.00124 3.14102 D7 1.04785 0.00000 -0.00002 -0.00118 -0.00121 1.04665 D8 -3.14088 -0.00001 -0.00002 -0.00127 -0.00129 3.14101 D9 -1.04651 0.00000 -0.00002 -0.00123 -0.00126 -1.04777 D10 1.04691 0.00000 0.00000 0.00034 0.00034 1.04725 D11 -1.04750 0.00000 0.00000 0.00037 0.00037 -1.04713 D12 3.14128 0.00000 0.00000 0.00040 0.00040 -3.14150 D13 3.14130 0.00000 0.00000 0.00035 0.00035 -3.14154 D14 1.04689 0.00000 0.00000 0.00038 0.00038 1.04727 D15 -1.04752 0.00000 0.00000 0.00041 0.00041 -1.04711 D16 -1.04749 0.00000 0.00000 0.00038 0.00038 -1.04711 D17 3.14129 0.00000 0.00000 0.00041 0.00040 -3.14149 D18 1.04688 0.00000 0.00000 0.00044 0.00044 1.04732 D19 1.04680 0.00000 0.00000 0.00064 0.00064 1.04744 D20 3.14123 0.00000 0.00000 0.00059 0.00059 -3.14137 D21 -1.04756 0.00000 0.00000 0.00057 0.00057 -1.04699 D22 3.14119 0.00000 0.00000 0.00065 0.00065 -3.14134 D23 -1.04757 0.00000 0.00000 0.00061 0.00061 -1.04696 D24 1.04683 0.00000 0.00000 0.00059 0.00059 1.04742 D25 -1.04757 0.00000 0.00000 0.00058 0.00058 -1.04699 D26 1.04685 0.00000 0.00000 0.00053 0.00054 1.04739 D27 3.14125 0.00000 0.00000 0.00052 0.00052 -3.14142 D28 1.04657 0.00000 0.00000 0.00086 0.00086 1.04743 D29 -1.04781 0.00000 0.00000 0.00083 0.00083 -1.04698 D30 3.14093 0.00001 0.00000 0.00091 0.00091 -3.14135 D31 3.14095 0.00000 0.00000 0.00087 0.00087 -3.14136 D32 1.04657 0.00000 0.00000 0.00084 0.00084 1.04741 D33 -1.04787 0.00001 0.00000 0.00092 0.00092 -1.04695 D34 -1.04782 0.00000 0.00000 0.00083 0.00084 -1.04698 D35 3.14099 0.00000 0.00000 0.00080 0.00081 -3.14139 D36 1.04654 0.00000 0.00000 0.00088 0.00089 1.04743 Item Value Threshold Converged? Maximum Force 0.000751 0.000015 NO RMS Force 0.000186 0.000010 NO Maximum Displacement 0.002530 0.000060 NO RMS Displacement 0.001028 0.000040 NO Predicted change in Energy=-4.801949D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.021383 0.531271 1.232551 2 1 0 -0.389457 1.557397 1.222611 3 1 0 -0.390574 0.010319 2.116190 4 1 0 1.068754 0.525144 1.223294 5 6 0 -0.021512 -1.603580 0.000038 6 1 0 -0.390273 -2.108159 0.893308 7 1 0 -0.390072 -2.108197 -0.893290 8 1 0 1.068623 -1.592533 0.000176 9 6 0 -2.034130 -0.180216 -0.000051 10 1 0 -2.386950 0.851307 -0.000315 11 1 0 -2.387067 -0.696163 -0.893220 12 1 0 -2.387084 -0.695753 0.893351 13 6 0 -0.021313 0.531223 -1.232559 14 1 0 1.068816 0.525377 -1.223026 15 1 0 -0.390148 0.010055 -2.116216 16 1 0 -0.389688 1.557243 -1.222835 17 7 0 -0.524573 -0.180311 -0.000006 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090189 0.000000 3 H 1.090188 1.786599 0.000000 4 H 1.090194 1.786597 1.786602 0.000000 5 C 2.465092 3.409083 2.686815 2.686354 0.000000 6 H 2.686589 3.680318 2.446096 3.028520 1.090191 7 H 3.409095 4.232449 3.680364 3.680025 1.090189 8 H 2.686523 3.680000 3.029175 2.445520 1.090190 9 C 2.465091 2.686848 2.686272 3.409105 2.465076 10 H 2.686687 2.446240 3.028592 3.680420 3.409071 11 H 3.409099 3.680451 3.679898 4.232484 2.686479 12 H 2.686483 3.029128 2.445389 3.679983 2.686650 13 C 2.465110 2.686340 3.409078 2.686912 2.465092 14 H 2.686714 3.028658 3.680417 2.446320 2.686477 15 H 3.409091 3.679951 4.232406 3.680494 2.686679 16 H 2.686483 2.445446 3.679954 3.029163 3.409072 17 N 1.509552 2.129009 2.128986 2.129042 1.509558 6 7 8 9 10 6 H 0.000000 7 H 1.786599 0.000000 8 H 1.786598 1.786612 0.000000 9 C 2.686507 2.686618 3.409064 0.000000 10 H 3.680179 3.680162 4.232415 1.090193 0.000000 11 H 3.028630 2.445778 3.680139 1.090191 1.786601 12 H 2.445842 3.029050 3.680202 1.090194 1.786627 13 C 3.409073 2.686564 2.686622 2.465087 2.686469 14 H 3.680126 3.028661 2.445765 3.409077 3.680159 15 H 3.680226 2.445923 3.029095 2.686454 3.028524 16 H 4.232403 3.680224 3.680151 2.686663 2.445804 17 N 2.129001 2.129035 2.129000 1.509557 2.129010 11 12 13 14 15 11 H 0.000000 12 H 1.786571 0.000000 13 C 2.686712 3.409082 0.000000 14 H 3.680225 4.232429 1.090186 0.000000 15 H 2.445843 3.680137 1.090187 1.786595 0.000000 16 H 3.029193 3.680194 1.090188 1.786612 1.786595 17 N 2.129041 2.129017 1.509549 2.129005 2.129003 16 17 16 H 0.000000 17 N 2.128990 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 -1.356692 0.611404 -0.253661 2 1 0 -1.302262 1.232437 -1.148013 3 1 0 -2.082934 -0.188769 -0.397907 4 1 0 -1.636371 1.219300 0.607015 5 6 0 -0.060286 -0.862852 1.237171 6 1 0 -0.796756 -1.651513 1.081794 7 1 0 0.923464 -1.299188 1.411409 8 1 0 -0.349892 -0.242995 2.085946 9 6 0 0.400099 -0.845973 -1.184473 10 1 0 0.440893 -0.213956 -2.071835 11 1 0 1.380136 -1.282697 -0.991300 12 1 0 -0.340124 -1.634615 -1.320985 13 6 0 1.016885 1.097421 0.200969 14 1 0 0.719101 1.701834 1.058008 15 1 0 1.992245 0.645711 0.383005 16 1 0 1.052466 1.714324 -0.697182 17 7 0 -0.000001 0.000018 0.000002 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6168217 4.6167910 4.6167657 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 213.0768170735 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: "\\ic.ac.uk\homes\nl411\Desktop\Mini Project\nl_mlc1_opt_631g_dp_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.621876 0.428908 0.596279 0.271587 Ang= 103.09 deg. Keep R1 ints in memory in canonical form, NReq=43473520. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -214.181272960 A.U. after 7 cycles NFock= 7 Conv=0.78D-09 -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 -0.000023270 -0.000029260 -0.000052648 2 1 0.000005492 -0.000017432 0.000005743 3 1 0.000012601 0.000013609 -0.000009504 4 1 -0.000020116 0.000004168 0.000001172 5 6 -0.000018965 0.000069861 0.000005119 6 1 0.000008418 -0.000001840 -0.000015881 7 1 0.000008395 0.000003783 0.000015830 8 1 -0.000020190 -0.000007995 -0.000002308 9 6 0.000054705 0.000001902 0.000006008 10 1 0.000000002 -0.000020976 0.000002716 11 1 0.000006526 0.000014081 0.000013477 12 1 0.000008002 0.000014522 -0.000019009 13 6 -0.000016350 -0.000030669 0.000053932 14 1 -0.000020032 0.000004096 -0.000001559 15 1 0.000010481 0.000008368 0.000011291 16 1 0.000008299 -0.000015139 -0.000008978 17 7 -0.000003999 -0.000011079 -0.000005400 ------------------------------------------------------------------- Cartesian Forces: Max 0.000069861 RMS 0.000020641 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000069234 RMS 0.000017110 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= -5.83D-06 DEPred=-4.80D-06 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 7.91D-03 DXNew= 8.4853D-01 2.3740D-02 Trust test= 1.21D+00 RLast= 7.91D-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 --- 0.05824 0.05824 0.05824 0.05824 0.05825 Eigenvalues --- 0.14355 0.14384 0.14635 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16024 0.28519 Eigenvalues --- 0.28519 0.28519 0.32934 0.36897 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37243 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-4.79459047D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.09397 -0.09353 -0.00044 Iteration 1 RMS(Cart)= 0.00050655 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06016 -0.00002 -0.00005 0.00000 -0.00005 2.06011 R2 2.06016 -0.00002 -0.00005 0.00000 -0.00005 2.06011 R3 2.06017 -0.00002 -0.00005 -0.00001 -0.00006 2.06011 R4 2.85264 -0.00007 -0.00023 -0.00003 -0.00026 2.85238 R5 2.06016 -0.00002 -0.00005 0.00001 -0.00004 2.06012 R6 2.06016 -0.00002 -0.00005 0.00000 -0.00005 2.06011 R7 2.06016 -0.00002 -0.00005 -0.00001 -0.00006 2.06011 R8 2.85265 -0.00007 -0.00023 -0.00004 -0.00026 2.85239 R9 2.06017 -0.00002 -0.00005 -0.00001 -0.00005 2.06011 R10 2.06016 -0.00002 -0.00005 -0.00001 -0.00005 2.06011 R11 2.06017 -0.00002 -0.00005 -0.00002 -0.00007 2.06010 R12 2.85265 -0.00007 -0.00023 -0.00004 -0.00027 2.85238 R13 2.06015 -0.00002 -0.00005 -0.00001 -0.00006 2.06010 R14 2.06015 -0.00002 -0.00005 0.00000 -0.00005 2.06011 R15 2.06016 -0.00002 -0.00005 0.00000 -0.00005 2.06011 R16 2.85263 -0.00007 -0.00023 -0.00002 -0.00026 2.85238 A1 1.92072 -0.00001 -0.00006 -0.00001 -0.00008 1.92065 A2 1.92071 0.00000 -0.00007 0.00000 -0.00007 1.92065 A3 1.90043 0.00000 0.00007 -0.00001 0.00006 1.90049 A4 1.92072 -0.00001 -0.00006 -0.00001 -0.00007 1.92065 A5 1.90040 0.00001 0.00006 0.00006 0.00012 1.90052 A6 1.90047 0.00000 0.00007 -0.00003 0.00004 1.90051 A7 1.92072 -0.00001 -0.00006 -0.00003 -0.00009 1.92063 A8 1.92072 -0.00001 -0.00006 0.00000 -0.00006 1.92065 A9 1.90041 0.00001 0.00006 0.00007 0.00013 1.90054 A10 1.92074 -0.00001 -0.00006 -0.00004 -0.00010 1.92064 A11 1.90046 0.00000 0.00007 -0.00003 0.00004 1.90050 A12 1.90041 0.00001 0.00006 0.00003 0.00009 1.90051 A13 1.92072 0.00000 -0.00006 0.00000 -0.00006 1.92066 A14 1.92076 -0.00001 -0.00006 -0.00002 -0.00008 1.92068 A15 1.90042 0.00001 0.00006 0.00003 0.00009 1.90051 A16 1.92067 0.00000 -0.00007 0.00007 0.00000 1.92067 A17 1.90047 0.00000 0.00006 -0.00003 0.00003 1.90050 A18 1.90043 0.00000 0.00007 -0.00004 0.00002 1.90046 A19 1.92072 0.00000 -0.00006 -0.00001 -0.00007 1.92065 A20 1.92075 -0.00001 -0.00006 -0.00002 -0.00008 1.92067 A21 1.90043 0.00000 0.00007 -0.00003 0.00004 1.90047 A22 1.92072 -0.00001 -0.00006 0.00000 -0.00006 1.92066 A23 1.90043 0.00000 0.00006 -0.00001 0.00006 1.90049 A24 1.90041 0.00001 0.00006 0.00006 0.00012 1.90053 A25 1.91063 0.00000 0.00000 0.00002 0.00002 1.91066 A26 1.91063 0.00000 0.00000 -0.00003 -0.00002 1.91061 A27 1.91066 0.00000 0.00000 -0.00003 -0.00003 1.91063 A28 1.91061 0.00000 -0.00001 0.00004 0.00003 1.91064 A29 1.91064 0.00000 0.00000 -0.00004 -0.00004 1.91060 A30 1.91063 0.00000 0.00000 0.00003 0.00003 1.91066 D1 3.14105 0.00000 -0.00011 0.00101 0.00090 -3.14124 D2 -1.04777 0.00000 -0.00012 0.00106 0.00094 -1.04683 D3 1.04664 0.00000 -0.00012 0.00106 0.00094 1.04758 D4 -1.04775 0.00000 -0.00011 0.00102 0.00091 -1.04684 D5 1.04661 0.00000 -0.00012 0.00107 0.00095 1.04756 D6 3.14102 0.00000 -0.00012 0.00107 0.00096 -3.14121 D7 1.04665 0.00000 -0.00011 0.00103 0.00092 1.04756 D8 3.14101 0.00000 -0.00012 0.00108 0.00096 -3.14122 D9 -1.04777 0.00000 -0.00012 0.00108 0.00096 -1.04680 D10 1.04725 0.00000 0.00003 -0.00005 -0.00002 1.04724 D11 -1.04713 0.00000 0.00003 -0.00006 -0.00002 -1.04715 D12 -3.14150 0.00000 0.00004 -0.00009 -0.00006 -3.14156 D13 -3.14154 0.00000 0.00003 -0.00006 -0.00003 -3.14156 D14 1.04727 0.00000 0.00004 -0.00007 -0.00003 1.04724 D15 -1.04711 0.00000 0.00004 -0.00011 -0.00007 -1.04718 D16 -1.04711 0.00000 0.00004 -0.00011 -0.00007 -1.04718 D17 -3.14149 0.00000 0.00004 -0.00012 -0.00008 -3.14157 D18 1.04732 0.00000 0.00004 -0.00015 -0.00011 1.04720 D19 1.04744 0.00000 0.00006 -0.00067 -0.00061 1.04683 D20 -3.14137 0.00000 0.00006 -0.00063 -0.00058 3.14124 D21 -1.04699 0.00000 0.00005 -0.00064 -0.00058 -1.04757 D22 -3.14134 0.00000 0.00006 -0.00068 -0.00062 3.14123 D23 -1.04696 0.00000 0.00006 -0.00064 -0.00058 -1.04754 D24 1.04742 0.00000 0.00006 -0.00064 -0.00059 1.04683 D25 -1.04699 0.00000 0.00005 -0.00064 -0.00059 -1.04758 D26 1.04739 0.00000 0.00005 -0.00060 -0.00055 1.04684 D27 -3.14142 0.00000 0.00005 -0.00061 -0.00056 3.14121 D28 1.04743 0.00000 0.00008 -0.00092 -0.00084 1.04659 D29 -1.04698 0.00000 0.00008 -0.00091 -0.00083 -1.04781 D30 -3.14135 0.00000 0.00009 -0.00095 -0.00087 3.14097 D31 -3.14136 0.00000 0.00008 -0.00095 -0.00087 3.14096 D32 1.04741 0.00000 0.00008 -0.00094 -0.00086 1.04655 D33 -1.04695 0.00000 0.00009 -0.00098 -0.00090 -1.04785 D34 -1.04698 0.00000 0.00008 -0.00092 -0.00084 -1.04782 D35 -3.14139 0.00000 0.00008 -0.00091 -0.00083 3.14096 D36 1.04743 0.00000 0.00008 -0.00095 -0.00087 1.04656 Item Value Threshold Converged? Maximum Force 0.000069 0.000015 NO RMS Force 0.000017 0.000010 NO Maximum Displacement 0.001496 0.000060 NO RMS Displacement 0.000507 0.000040 NO Predicted change in Energy=-6.708915D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.021395 0.531221 1.232406 2 1 0 -0.390106 1.557094 1.222934 3 1 0 -0.389786 0.009899 2.116129 4 1 0 1.068713 0.525850 1.222707 5 6 0 -0.021709 -1.603504 0.000087 6 1 0 -0.390418 -2.108126 0.893327 7 1 0 -0.390318 -2.108150 -0.893174 8 1 0 1.068398 -1.592655 0.000139 9 6 0 -2.034012 -0.180042 -0.000035 10 1 0 -2.386790 0.851464 0.000268 11 1 0 -2.387040 -0.695435 -0.893452 12 1 0 -2.387038 -0.695980 0.893063 13 6 0 -0.021260 0.531033 -1.232455 14 1 0 1.068839 0.525831 -1.222489 15 1 0 -0.389357 0.009401 -2.116117 16 1 0 -0.390155 1.556845 -1.223337 17 7 0 -0.524598 -0.180323 0.000001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090162 0.000000 3 H 1.090162 1.786508 0.000000 4 H 1.090164 1.786509 1.786512 0.000000 5 C 2.464885 3.408878 2.686295 2.686627 0.000000 6 H 2.686504 3.680011 2.445665 3.029089 1.090169 7 H 3.408882 4.232248 3.679951 3.680174 1.090164 8 H 2.686444 3.680133 3.028514 2.445963 1.090161 9 C 2.464839 2.686210 2.686579 3.408854 2.464875 10 H 2.686226 2.445317 3.028716 3.679793 3.408882 11 H 3.408846 3.679772 3.680230 4.232244 2.686595 12 H 2.686530 3.028679 2.446052 3.680183 2.686222 13 C 2.464861 2.686593 3.408871 2.686240 2.464834 14 H 2.686103 3.028550 3.679693 2.445196 2.686643 15 H 3.408856 3.680301 4.232246 3.679732 2.686065 16 H 2.686739 2.446271 3.680363 3.028924 3.408860 17 N 1.509413 2.128912 2.128932 2.128926 1.509418 6 7 8 9 10 6 H 0.000000 7 H 1.786502 0.000000 8 H 1.786517 1.786504 0.000000 9 C 2.686449 2.686453 3.408875 0.000000 10 H 3.679977 3.680143 4.232262 1.090164 0.000000 11 H 3.028989 2.445948 3.680158 1.090162 1.786514 12 H 2.445537 3.028491 3.679861 1.090157 1.786524 13 C 3.408869 2.686373 2.686390 2.464885 2.686636 14 H 3.680196 3.029099 2.445977 3.408862 3.680019 15 H 3.679766 2.445324 3.028229 2.686743 3.029504 16 H 4.232291 3.679837 3.680166 2.686171 2.445674 17 N 2.128958 2.128923 2.128925 1.509414 2.128930 11 12 13 14 15 11 H 0.000000 12 H 1.786515 0.000000 13 C 2.686273 3.408855 0.000000 14 H 3.680062 4.232194 1.090157 0.000000 15 H 2.445903 3.680143 1.090162 1.786507 0.000000 16 H 3.028059 3.679934 1.090164 1.786521 1.786517 17 N 2.128917 2.128883 1.509412 2.128891 2.128906 16 17 16 H 0.000000 17 N 2.128940 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 -0.901851 0.792209 0.915094 2 1 0 -1.636717 1.325281 0.311554 3 1 0 -1.404964 0.105438 1.596031 4 1 0 -0.296543 1.501677 1.479644 5 6 0 1.023258 -0.744382 0.822903 6 1 0 0.504991 -1.419336 1.504301 7 1 0 1.668974 -1.312762 0.153238 8 1 0 1.613685 -0.023265 1.388444 9 6 0 -0.825606 -0.986957 -0.789073 10 1 0 -1.561089 -0.439801 -1.379110 11 1 0 -0.165617 -1.553242 -1.446483 12 1 0 -1.329254 -1.660179 -0.095133 13 6 0 0.704193 0.939133 -0.948928 14 1 0 1.296595 1.647549 -0.369576 15 1 0 1.352866 0.357705 -1.604381 16 1 0 -0.042854 1.470928 -1.538481 17 7 0 -0.000005 -0.000002 -0.000003 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6175837 4.6174788 4.6174202 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 213.0912696224 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: "\\ic.ac.uk\homes\nl411\Desktop\Mini Project\nl_mlc1_opt_631g_dp_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.865717 0.072294 -0.492940 0.048146 Ang= 60.07 deg. Keep R1 ints in memory in canonical form, NReq=43473520. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -214.181274177 A.U. after 7 cycles NFock= 7 Conv=0.35D-09 -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 0.000006884 0.000004287 0.000002118 2 1 0.000001673 -0.000000665 0.000007290 3 1 -0.000001681 -0.000000634 0.000003679 4 1 0.000002446 -0.000004639 -0.000005105 5 6 -0.000001231 -0.000008472 0.000008140 6 1 0.000003089 0.000005379 -0.000005398 7 1 -0.000004044 0.000000172 -0.000001678 8 1 0.000004504 0.000001763 -0.000007522 9 6 -0.000001623 -0.000009378 -0.000004214 10 1 0.000000836 -0.000001672 0.000002912 11 1 0.000004135 0.000004499 -0.000000184 12 1 -0.000000138 0.000000193 0.000009033 13 6 -0.000000428 0.000002428 0.000000885 14 1 0.000004703 0.000000860 -0.000003329 15 1 -0.000008594 0.000008487 -0.000006874 16 1 -0.000003289 0.000000419 0.000006048 17 7 -0.000007242 -0.000003026 -0.000005803 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009378 RMS 0.000004685 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000009077 RMS 0.000003775 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= -1.22D-06 DEPred=-6.71D-08 R= 1.81D+01 TightC=F SS= 1.41D+00 RLast= 4.25D-03 DXNew= 8.4853D-01 1.2749D-02 Trust test= 1.81D+01 RLast= 4.25D-03 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00213 0.00230 0.00230 0.00316 0.04723 Eigenvalues --- 0.04734 0.04740 0.05789 0.05823 0.05823 Eigenvalues --- 0.05823 0.05823 0.05823 0.05823 0.05873 Eigenvalues --- 0.13382 0.14388 0.14777 0.15984 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16710 0.28372 Eigenvalues --- 0.28519 0.28520 0.31817 0.36727 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37242 0.37700 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-3.71154327D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.58854 0.45543 -0.04395 -0.00001 Iteration 1 RMS(Cart)= 0.00024677 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000001 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 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R3 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R4 2.85238 0.00001 0.00000 0.00000 0.00000 2.85238 R5 2.06012 -0.00001 -0.00001 -0.00001 -0.00001 2.06011 R6 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R7 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R8 2.85239 0.00000 0.00000 -0.00001 -0.00001 2.85238 R9 2.06011 0.00000 0.00000 -0.00001 -0.00001 2.06011 R10 2.06011 0.00000 0.00000 -0.00001 -0.00001 2.06010 R11 2.06010 0.00001 0.00001 0.00000 0.00000 2.06010 R12 2.85238 0.00000 0.00000 -0.00002 -0.00002 2.85236 R13 2.06010 0.00001 0.00000 0.00001 0.00001 2.06011 R14 2.06011 0.00000 0.00000 0.00001 0.00000 2.06011 R15 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R16 2.85238 0.00001 0.00000 0.00000 0.00000 2.85237 A1 1.92065 -0.00001 0.00000 -0.00003 -0.00003 1.92062 A2 1.92065 0.00000 0.00000 0.00001 0.00000 1.92065 A3 1.90049 0.00001 0.00000 0.00003 0.00003 1.90052 A4 1.92065 0.00000 0.00000 0.00001 0.00001 1.92066 A5 1.90052 0.00000 -0.00002 0.00003 0.00001 1.90053 A6 1.90051 -0.00001 0.00002 -0.00004 -0.00003 1.90049 A7 1.92063 0.00000 0.00001 -0.00001 0.00000 1.92062 A8 1.92065 0.00000 0.00000 0.00001 0.00001 1.92066 A9 1.90054 -0.00001 -0.00003 0.00001 -0.00002 1.90053 A10 1.92064 0.00000 0.00001 -0.00001 0.00000 1.92064 A11 1.90050 0.00000 0.00001 -0.00001 0.00000 1.90050 A12 1.90051 0.00000 -0.00001 0.00001 0.00000 1.90051 A13 1.92066 0.00000 0.00000 -0.00001 -0.00001 1.92064 A14 1.92068 0.00000 0.00001 -0.00001 -0.00001 1.92067 A15 1.90051 0.00000 -0.00001 0.00000 0.00000 1.90051 A16 1.92067 0.00001 -0.00003 0.00006 0.00003 1.92070 A17 1.90050 -0.00001 0.00001 -0.00004 -0.00003 1.90047 A18 1.90046 0.00000 0.00002 -0.00001 0.00001 1.90047 A19 1.92065 0.00000 0.00000 0.00001 0.00001 1.92066 A20 1.92067 0.00000 0.00000 -0.00001 0.00000 1.92067 A21 1.90047 0.00000 0.00001 0.00000 0.00002 1.90049 A22 1.92066 0.00000 0.00000 -0.00002 -0.00003 1.92063 A23 1.90049 0.00001 0.00000 0.00003 0.00004 1.90053 A24 1.90053 -0.00001 -0.00002 -0.00001 -0.00004 1.90049 A25 1.91066 0.00000 -0.00001 -0.00001 -0.00002 1.91064 A26 1.91061 0.00001 0.00001 0.00001 0.00002 1.91063 A27 1.91063 0.00000 0.00001 -0.00003 -0.00002 1.91062 A28 1.91064 0.00000 -0.00002 0.00001 -0.00001 1.91064 A29 1.91060 0.00001 0.00002 0.00002 0.00003 1.91063 A30 1.91066 0.00000 -0.00001 0.00000 -0.00001 1.91065 D1 -3.14124 0.00000 -0.00042 0.00029 -0.00013 -3.14137 D2 -1.04683 0.00000 -0.00044 0.00030 -0.00014 -1.04698 D3 1.04758 0.00000 -0.00044 0.00029 -0.00015 1.04743 D4 -1.04684 0.00000 -0.00043 0.00028 -0.00014 -1.04699 D5 1.04756 0.00000 -0.00045 0.00029 -0.00015 1.04741 D6 -3.14121 0.00000 -0.00045 0.00029 -0.00016 -3.14137 D7 1.04756 0.00000 -0.00043 0.00029 -0.00014 1.04742 D8 -3.14122 0.00000 -0.00045 0.00030 -0.00015 -3.14137 D9 -1.04680 0.00000 -0.00045 0.00029 -0.00016 -1.04697 D10 1.04724 0.00000 0.00002 -0.00046 -0.00044 1.04679 D11 -1.04715 0.00000 0.00002 -0.00047 -0.00045 -1.04760 D12 -3.14156 0.00000 0.00004 -0.00050 -0.00045 3.14117 D13 -3.14156 0.00000 0.00003 -0.00048 -0.00045 3.14117 D14 1.04724 0.00000 0.00003 -0.00049 -0.00046 1.04678 D15 -1.04718 0.00000 0.00005 -0.00051 -0.00046 -1.04764 D16 -1.04718 0.00000 0.00005 -0.00049 -0.00045 -1.04763 D17 -3.14157 0.00000 0.00005 -0.00050 -0.00045 3.14117 D18 1.04720 0.00000 0.00007 -0.00052 -0.00046 1.04675 D19 1.04683 0.00000 0.00028 -0.00021 0.00007 1.04689 D20 3.14124 0.00000 0.00026 -0.00021 0.00005 3.14129 D21 -1.04757 0.00000 0.00027 -0.00018 0.00008 -1.04749 D22 3.14123 0.00000 0.00028 -0.00025 0.00004 3.14127 D23 -1.04754 0.00000 0.00027 -0.00025 0.00002 -1.04752 D24 1.04683 0.00000 0.00027 -0.00022 0.00005 1.04688 D25 -1.04758 0.00000 0.00027 -0.00020 0.00007 -1.04751 D26 1.04684 0.00000 0.00025 -0.00020 0.00005 1.04689 D27 3.14121 0.00000 0.00025 -0.00017 0.00008 3.14130 D28 1.04659 0.00000 0.00038 0.00009 0.00047 1.04706 D29 -1.04781 0.00000 0.00038 0.00011 0.00048 -1.04733 D30 3.14097 0.00000 0.00040 0.00008 0.00048 3.14145 D31 3.14096 0.00000 0.00040 0.00012 0.00051 3.14147 D32 1.04655 0.00001 0.00039 0.00014 0.00053 1.04708 D33 -1.04785 0.00001 0.00041 0.00011 0.00052 -1.04733 D34 -1.04782 0.00000 0.00038 0.00010 0.00049 -1.04734 D35 3.14096 0.00000 0.00038 0.00012 0.00050 3.14146 D36 1.04656 0.00000 0.00040 0.00010 0.00049 1.04705 Item Value Threshold Converged? Maximum Force 0.000009 0.000015 YES RMS Force 0.000004 0.000010 YES Maximum Displacement 0.000740 0.000060 NO RMS Displacement 0.000247 0.000040 NO Predicted change in Energy=-1.347972D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.021465 0.531225 1.232421 2 1 0 -0.390073 1.557133 1.222895 3 1 0 -0.389992 0.009984 2.116136 4 1 0 1.068642 0.525741 1.222814 5 6 0 -0.021663 -1.603489 0.000124 6 1 0 -0.390026 -2.107963 0.893584 7 1 0 -0.390592 -2.108300 -0.892911 8 1 0 1.068446 -1.592604 -0.000236 9 6 0 -2.034004 -0.180118 -0.000117 10 1 0 -2.386822 0.851371 0.000102 11 1 0 -2.386936 -0.695559 -0.893541 12 1 0 -2.387067 -0.696011 0.892994 13 6 0 -0.021245 0.531069 -1.232427 14 1 0 1.068858 0.525503 -1.222676 15 1 0 -0.389699 0.009772 -2.116140 16 1 0 -0.389793 1.557002 -1.223018 17 7 0 -0.524601 -0.180332 -0.000006 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090161 0.000000 3 H 1.090163 1.786491 0.000000 4 H 1.090163 1.786510 1.786516 0.000000 5 C 2.464865 3.408875 2.686348 2.686514 0.000000 6 H 2.686254 3.679861 2.445472 3.028614 1.090163 7 H 3.408868 4.232261 3.679876 3.680194 1.090163 8 H 2.686633 3.680241 3.028920 2.446066 1.090163 9 C 2.464847 2.686319 2.686530 3.408843 2.464854 10 H 2.686265 2.445472 3.028673 3.679850 3.408859 11 H 3.408837 3.679863 3.680181 4.232205 2.686539 12 H 2.686520 3.028775 2.445979 3.680133 2.686237 13 C 2.464847 2.686530 3.408867 2.686278 2.464857 14 H 2.686324 3.028788 3.679900 2.445490 2.686463 15 H 3.408866 3.680147 4.232276 3.679891 2.686380 16 H 2.686459 2.445913 3.680110 3.028635 3.408856 17 N 1.509415 2.128936 2.128942 2.128909 1.509412 6 7 8 9 10 6 H 0.000000 7 H 1.786495 0.000000 8 H 1.786518 1.786505 0.000000 9 C 2.686624 2.686218 3.408858 0.000000 10 H 3.680104 3.679954 4.232244 1.090161 0.000000 11 H 3.029249 2.445655 3.679993 1.090159 1.786502 12 H 2.445768 3.028189 3.679987 1.090159 1.786518 13 C 3.408872 2.686626 2.686207 2.464868 2.686573 14 H 3.679951 3.029135 2.445554 3.408856 3.680095 15 H 3.680114 2.445920 3.028341 2.686513 3.029071 16 H 4.232254 3.680137 3.679901 2.686355 2.445826 17 N 2.128938 2.128920 2.128923 1.509403 2.128914 11 12 13 14 15 11 H 0.000000 12 H 1.786535 0.000000 13 C 2.686253 3.408849 0.000000 14 H 3.679923 4.232206 1.090161 0.000000 15 H 2.445649 3.680013 1.090165 1.786518 0.000000 16 H 3.028394 3.680038 1.090162 1.786520 1.786501 17 N 2.128886 2.128885 1.509411 2.128905 2.128935 16 17 16 H 0.000000 17 N 2.128911 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 -1.063418 -0.298891 1.028647 2 1 0 -2.042008 -0.241204 0.551694 3 1 0 -0.899414 -1.301145 1.424938 4 1 0 -0.994860 0.436005 1.830946 5 6 0 1.361562 -0.076707 0.646986 6 1 0 1.506506 -1.080642 1.046436 7 1 0 2.121777 0.140095 -0.103696 8 1 0 1.411595 0.656624 1.452081 9 6 0 -0.083391 -1.010541 -1.118111 10 1 0 -1.069695 -0.947323 -1.578173 11 1 0 0.687804 -0.785850 -1.855145 12 1 0 0.073220 -2.007310 -0.705350 13 6 0 -0.214756 1.386135 -0.557522 14 1 0 -0.152784 2.107771 0.257248 15 1 0 0.557729 1.592095 -1.298674 16 1 0 -1.199883 1.430925 -1.022250 17 7 0 0.000004 -0.000003 -0.000008 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6175396 4.6175277 4.6174828 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 213.0917223613 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: "\\ic.ac.uk\homes\nl411\Desktop\Mini Project\nl_mlc1_opt_631g_dp_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.921234 -0.157926 -0.013595 -0.355251 Ang= -45.79 deg. Keep R1 ints in memory in canonical form, NReq=43473520. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -214.181273899 A.U. after 7 cycles NFock= 7 Conv=0.15D-09 -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 0.000011971 0.000006164 0.000004245 2 1 -0.000003433 -0.000000410 -0.000005042 3 1 -0.000001025 -0.000002699 0.000000601 4 1 -0.000000687 -0.000003186 0.000001998 5 6 -0.000004665 -0.000003888 -0.000003416 6 1 -0.000000483 0.000001555 0.000000438 7 1 0.000002169 0.000001607 -0.000003693 8 1 0.000002966 0.000000311 0.000004468 9 6 -0.000003047 0.000003115 -0.000004466 10 1 -0.000003138 0.000003846 -0.000000813 11 1 -0.000002932 -0.000002723 0.000002012 12 1 -0.000001885 -0.000001548 0.000002267 13 6 -0.000002925 0.000003347 -0.000007667 14 1 0.000000906 0.000002418 -0.000001139 15 1 0.000001044 -0.000001744 0.000000194 16 1 -0.000000014 0.000002960 0.000000028 17 7 0.000005178 -0.000009124 0.000009986 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011971 RMS 0.000003875 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000011003 RMS 0.000002595 Search for a local minimum. Step number 6 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 6 DE= 2.77D-07 DEPred=-1.35D-08 R=-2.06D+01 Trust test=-2.06D+01 RLast= 2.08D-03 DXMaxT set to 2.52D-01 ITU= -1 1 1 1 1 0 Eigenvalues --- 0.00229 0.00230 0.00242 0.00582 0.04703 Eigenvalues --- 0.04735 0.04774 0.05775 0.05823 0.05823 Eigenvalues --- 0.05823 0.05823 0.05823 0.05829 0.06042 Eigenvalues --- 0.13369 0.14406 0.14753 0.15856 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16112 0.17900 0.28251 Eigenvalues --- 0.28519 0.29110 0.32192 0.36677 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37237 0.37461 0.37534 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-1.50794470D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.41598 0.32955 0.27537 -0.02089 0.00000 Iteration 1 RMS(Cart)= 0.00013925 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 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 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R3 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R4 2.85238 0.00000 0.00001 0.00000 0.00002 2.85240 R5 2.06011 0.00000 0.00001 -0.00001 0.00000 2.06011 R6 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R7 2.06011 0.00000 0.00000 0.00000 0.00001 2.06011 R8 2.85238 0.00000 0.00002 -0.00001 0.00001 2.85239 R9 2.06011 0.00000 0.00001 0.00000 0.00001 2.06011 R10 2.06010 0.00000 0.00001 0.00000 0.00000 2.06010 R11 2.06010 0.00000 0.00000 0.00000 0.00001 2.06011 R12 2.85236 0.00001 0.00003 0.00000 0.00003 2.85238 R13 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R14 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R15 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R16 2.85237 0.00001 0.00001 0.00001 0.00002 2.85240 A1 1.92062 0.00000 0.00002 -0.00001 0.00001 1.92063 A2 1.92065 0.00000 0.00000 0.00002 0.00002 1.92067 A3 1.90052 -0.00001 -0.00002 0.00000 -0.00002 1.90050 A4 1.92066 0.00000 0.00000 0.00000 0.00000 1.92066 A5 1.90053 0.00000 -0.00002 0.00001 -0.00001 1.90052 A6 1.90049 0.00000 0.00002 -0.00002 0.00000 1.90049 A7 1.92062 0.00000 0.00001 0.00000 0.00002 1.92064 A8 1.92066 0.00000 0.00000 0.00000 0.00000 1.92066 A9 1.90053 0.00000 -0.00001 0.00000 -0.00001 1.90052 A10 1.92064 0.00000 0.00001 0.00000 0.00001 1.92065 A11 1.90050 0.00000 0.00000 0.00000 0.00000 1.90050 A12 1.90051 0.00000 -0.00001 0.00000 -0.00001 1.90050 A13 1.92064 0.00000 0.00001 -0.00001 0.00000 1.92065 A14 1.92067 0.00000 0.00001 -0.00001 0.00000 1.92067 A15 1.90051 0.00000 -0.00001 0.00001 0.00000 1.90051 A16 1.92070 0.00000 -0.00003 0.00002 -0.00001 1.92069 A17 1.90047 0.00000 0.00002 -0.00001 0.00001 1.90048 A18 1.90047 0.00000 0.00000 0.00000 0.00000 1.90047 A19 1.92066 0.00000 0.00000 0.00000 0.00000 1.92066 A20 1.92067 0.00000 0.00001 -0.00001 0.00000 1.92067 A21 1.90049 0.00000 -0.00001 0.00001 0.00000 1.90049 A22 1.92063 0.00000 0.00002 -0.00001 0.00001 1.92064 A23 1.90053 0.00000 -0.00002 0.00002 -0.00001 1.90052 A24 1.90049 0.00000 0.00000 -0.00001 -0.00001 1.90049 A25 1.91064 0.00000 0.00001 0.00000 0.00000 1.91064 A26 1.91063 0.00000 0.00000 0.00001 0.00000 1.91063 A27 1.91062 0.00000 0.00002 -0.00002 0.00000 1.91062 A28 1.91064 0.00000 -0.00001 0.00001 0.00000 1.91064 A29 1.91063 0.00000 -0.00001 0.00002 0.00001 1.91064 A30 1.91065 0.00000 0.00000 -0.00001 -0.00001 1.91064 D1 -3.14137 0.00000 -0.00017 0.00005 -0.00013 -3.14150 D2 -1.04698 0.00000 -0.00018 0.00006 -0.00012 -1.04710 D3 1.04743 0.00000 -0.00018 0.00004 -0.00014 1.04729 D4 -1.04699 0.00000 -0.00017 0.00004 -0.00014 -1.04712 D5 1.04741 0.00000 -0.00018 0.00005 -0.00013 1.04728 D6 -3.14137 0.00000 -0.00018 0.00003 -0.00015 -3.14152 D7 1.04742 0.00000 -0.00018 0.00003 -0.00014 1.04728 D8 -3.14137 0.00000 -0.00018 0.00005 -0.00013 -3.14151 D9 -1.04697 0.00000 -0.00018 0.00003 -0.00015 -1.04712 D10 1.04679 0.00000 0.00027 0.00004 0.00031 1.04710 D11 -1.04760 0.00000 0.00028 0.00003 0.00030 -1.04729 D12 3.14117 0.00000 0.00029 0.00002 0.00031 3.14148 D13 3.14117 0.00000 0.00028 0.00004 0.00032 3.14149 D14 1.04678 0.00000 0.00028 0.00003 0.00031 1.04709 D15 -1.04764 0.00000 0.00030 0.00003 0.00032 -1.04732 D16 -1.04763 0.00000 0.00029 0.00004 0.00032 -1.04731 D17 3.14117 0.00000 0.00029 0.00002 0.00032 3.14148 D18 1.04675 0.00000 0.00031 0.00002 0.00033 1.04707 D19 1.04689 0.00000 0.00013 0.00004 0.00017 1.04706 D20 3.14129 0.00000 0.00013 0.00004 0.00017 3.14146 D21 -1.04749 0.00000 0.00011 0.00006 0.00017 -1.04731 D22 3.14127 0.00000 0.00015 0.00003 0.00018 3.14144 D23 -1.04752 0.00000 0.00015 0.00003 0.00018 -1.04734 D24 1.04688 0.00000 0.00013 0.00005 0.00018 1.04707 D25 -1.04751 0.00000 0.00012 0.00005 0.00017 -1.04734 D26 1.04689 0.00000 0.00012 0.00005 0.00017 1.04706 D27 3.14130 0.00000 0.00010 0.00007 0.00017 3.14147 D28 1.04706 0.00000 -0.00004 -0.00002 -0.00006 1.04700 D29 -1.04733 0.00000 -0.00005 -0.00001 -0.00007 -1.04739 D30 3.14145 0.00000 -0.00004 -0.00003 -0.00006 3.14139 D31 3.14147 0.00000 -0.00006 0.00000 -0.00006 3.14141 D32 1.04708 0.00000 -0.00007 0.00001 -0.00006 1.04702 D33 -1.04733 0.00000 -0.00006 0.00000 -0.00006 -1.04739 D34 -1.04734 0.00000 -0.00005 0.00000 -0.00006 -1.04739 D35 3.14146 0.00000 -0.00006 0.00000 -0.00006 3.14140 D36 1.04705 0.00000 -0.00005 -0.00001 -0.00006 1.04699 Item Value Threshold Converged? Maximum Force 0.000011 0.000015 YES RMS Force 0.000003 0.000010 YES Maximum Displacement 0.000517 0.000060 NO RMS Displacement 0.000139 0.000040 NO Predicted change in Energy=-4.066555D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.021421 0.531215 1.232422 2 1 0 -0.389935 1.557158 1.222827 3 1 0 -0.390043 0.010037 2.116137 4 1 0 1.068687 0.525610 1.222859 5 6 0 -0.021652 -1.603498 0.000098 6 1 0 -0.390253 -2.108062 0.893410 7 1 0 -0.390342 -2.108205 -0.893097 8 1 0 1.068459 -1.592603 0.000038 9 6 0 -2.034011 -0.180122 -0.000077 10 1 0 -2.386833 0.851370 -0.000015 11 1 0 -2.386972 -0.695714 -0.893404 12 1 0 -2.387050 -0.695874 0.893129 13 6 0 -0.021283 0.531091 -1.232442 14 1 0 1.068822 0.525591 -1.222702 15 1 0 -0.389717 0.009762 -2.116147 16 1 0 -0.389891 1.557004 -1.223033 17 7 0 -0.524595 -0.180336 -0.000002 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090162 0.000000 3 H 1.090166 1.786501 0.000000 4 H 1.090164 1.786524 1.786520 0.000000 5 C 2.464877 3.408877 2.686416 2.686463 0.000000 6 H 2.686400 3.679993 2.445691 3.028740 1.090164 7 H 3.408881 4.232259 3.680005 3.680083 1.090164 8 H 2.686486 3.680097 3.028789 2.445837 1.090165 9 C 2.464868 2.686377 2.686476 3.408866 2.464871 10 H 2.686369 2.445625 3.028715 3.679967 3.408880 11 H 3.408860 3.679948 3.680102 4.232231 2.686477 12 H 2.686460 3.028748 2.445832 3.680062 2.686334 13 C 2.464864 2.686459 3.408880 2.686367 2.464878 14 H 2.686316 3.028648 3.679936 2.445561 2.686520 15 H 3.408881 3.680106 4.232284 3.679946 2.686368 16 H 2.686498 2.445859 3.680103 3.028797 3.408874 17 N 1.509423 2.128927 2.128942 2.128919 1.509418 6 7 8 9 10 6 H 0.000000 7 H 1.786507 0.000000 8 H 1.786520 1.786515 0.000000 9 C 2.686487 2.686380 3.408874 0.000000 10 H 3.680051 3.680035 4.232263 1.090164 0.000000 11 H 3.028914 2.445744 3.680034 1.090160 1.786508 12 H 2.445704 3.028551 3.679983 1.090162 1.786525 13 C 3.408887 2.686492 2.686377 2.464878 2.686500 14 H 3.680075 3.028973 2.445779 3.408873 3.680034 15 H 3.680029 2.445739 3.028545 2.686543 3.028992 16 H 4.232261 3.680029 3.680042 2.686328 2.445704 17 N 2.128933 2.128924 2.128924 1.509416 2.128931 11 12 13 14 15 11 H 0.000000 12 H 1.786533 0.000000 13 C 2.686351 3.408863 0.000000 14 H 3.680018 4.232229 1.090162 0.000000 15 H 2.445777 3.680082 1.090166 1.786521 0.000000 16 H 3.028485 3.679978 1.090165 1.786521 1.786508 17 N 2.128903 2.128896 1.509424 2.128921 2.128943 16 17 16 H 0.000000 17 N 2.128920 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 -0.686343 -0.669437 1.165816 2 1 0 -1.691644 -0.962542 0.862643 3 1 0 -0.111955 -1.549524 1.455617 4 1 0 -0.736913 0.034133 1.997014 5 6 0 1.394426 0.411454 0.405756 6 1 0 1.952620 -0.477038 0.701491 7 1 0 1.881098 0.893364 -0.442402 8 1 0 1.327772 1.106687 1.242815 9 6 0 0.077024 -0.963502 -1.159344 10 1 0 -0.934229 -1.254351 -1.444358 11 1 0 0.573748 -0.470758 -1.995358 12 1 0 0.645583 -1.841267 -0.851571 13 6 0 -0.785111 1.221483 -0.412228 14 1 0 -0.835011 1.910237 0.431326 15 1 0 -0.281485 1.697333 -1.253886 16 1 0 -1.789615 0.913741 -0.703304 17 7 0 0.000007 0.000000 -0.000004 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6174853 4.6174647 4.6174481 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 213.0906808319 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: "\\ic.ac.uk\homes\nl411\Desktop\Mini Project\nl_mlc1_opt_631g_dp_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.979230 -0.020742 -0.088230 -0.181366 Ang= -23.40 deg. Keep R1 ints in memory in canonical form, NReq=43473520. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -214.181273111 A.U. after 6 cycles NFock= 6 Conv=0.66D-09 -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 -0.000000405 -0.000002353 -0.000004724 2 1 -0.000000264 -0.000000590 -0.000002470 3 1 0.000001710 -0.000001796 0.000002663 4 1 0.000001884 -0.000000009 0.000004337 5 6 0.000000675 -0.000003222 -0.000001078 6 1 0.000002460 0.000001711 -0.000000605 7 1 0.000001419 0.000000604 -0.000002479 8 1 -0.000002579 0.000000606 0.000000335 9 6 0.000002612 -0.000002185 0.000001161 10 1 -0.000001631 0.000000580 0.000004452 11 1 -0.000002839 -0.000002596 0.000000616 12 1 -0.000005453 0.000001633 -0.000000351 13 6 -0.000001797 -0.000000525 0.000004385 14 1 0.000000123 0.000001855 0.000000356 15 1 -0.000001749 -0.000000627 -0.000000198 16 1 0.000001166 0.000000569 -0.000001180 17 7 0.000004668 0.000006345 -0.000005220 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006345 RMS 0.000002477 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000007686 RMS 0.000002046 Search for a local minimum. Step number 7 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 6 7 DE= 7.88D-07 DEPred=-4.07D-09 R=-1.94D+02 Trust test=-1.94D+02 RLast= 1.17D-03 DXMaxT set to 1.26D-01 ITU= -1 -1 1 1 1 1 0 Eigenvalues --- 0.00202 0.00230 0.00261 0.00445 0.04675 Eigenvalues --- 0.04736 0.04903 0.05658 0.05809 0.05823 Eigenvalues --- 0.05823 0.05823 0.05823 0.05898 0.06010 Eigenvalues --- 0.13804 0.14371 0.14697 0.15503 0.15914 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16657 0.20240 0.28384 Eigenvalues --- 0.28554 0.29757 0.32447 0.36557 0.37086 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37241 0.37427 0.39294 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-8.10471667D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.35547 0.19735 0.24863 0.21556 -0.01700 Iteration 1 RMS(Cart)= 0.00002187 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 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 2.06011 0.00000 0.00000 0.00001 0.00000 2.06012 R3 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R4 2.85240 0.00000 0.00000 0.00000 0.00000 2.85240 R5 2.06011 0.00000 0.00000 -0.00001 0.00000 2.06011 R6 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R7 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R8 2.85239 0.00000 0.00001 -0.00001 0.00000 2.85239 R9 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R10 2.06010 0.00000 0.00000 0.00000 0.00000 2.06011 R11 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R12 2.85238 0.00001 0.00000 0.00000 0.00001 2.85239 R13 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R14 2.06011 0.00000 0.00000 0.00000 0.00000 2.06012 R15 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R16 2.85240 0.00000 -0.00001 0.00000 0.00000 2.85239 A1 1.92063 0.00000 0.00001 -0.00001 0.00000 1.92063 A2 1.92067 0.00000 -0.00001 0.00001 0.00000 1.92067 A3 1.90050 -0.00001 0.00000 -0.00001 -0.00001 1.90049 A4 1.92066 0.00000 0.00000 -0.00001 -0.00001 1.92065 A5 1.90052 0.00000 -0.00001 0.00001 0.00000 1.90052 A6 1.90049 0.00001 0.00001 0.00000 0.00001 1.90050 A7 1.92064 0.00000 0.00000 0.00001 0.00001 1.92065 A8 1.92066 0.00000 0.00000 0.00000 0.00000 1.92066 A9 1.90052 0.00000 0.00000 0.00000 0.00000 1.90051 A10 1.92065 0.00000 0.00000 0.00000 0.00000 1.92065 A11 1.90050 0.00000 0.00000 0.00000 0.00000 1.90051 A12 1.90050 0.00000 0.00000 0.00000 -0.00001 1.90050 A13 1.92065 0.00000 0.00000 0.00000 0.00000 1.92065 A14 1.92067 -0.00001 0.00001 -0.00002 -0.00002 1.92066 A15 1.90051 0.00000 -0.00001 0.00001 0.00000 1.90051 A16 1.92069 0.00000 -0.00002 0.00001 -0.00001 1.92068 A17 1.90048 0.00000 0.00001 -0.00001 0.00001 1.90049 A18 1.90047 0.00001 0.00000 0.00001 0.00002 1.90048 A19 1.92066 0.00000 0.00000 0.00000 0.00000 1.92067 A20 1.92067 0.00000 0.00001 -0.00001 0.00000 1.92066 A21 1.90049 0.00000 -0.00001 0.00001 0.00000 1.90049 A22 1.92064 0.00000 0.00001 -0.00001 0.00000 1.92064 A23 1.90052 0.00000 -0.00001 0.00001 -0.00001 1.90051 A24 1.90049 0.00000 0.00001 0.00000 0.00001 1.90050 A25 1.91064 0.00000 0.00000 -0.00001 0.00000 1.91064 A26 1.91063 0.00000 -0.00001 0.00000 0.00000 1.91062 A27 1.91062 0.00000 0.00001 -0.00001 0.00000 1.91062 A28 1.91064 0.00000 -0.00001 0.00001 0.00000 1.91064 A29 1.91064 0.00000 -0.00001 0.00001 0.00000 1.91063 A30 1.91064 0.00000 0.00001 0.00000 0.00001 1.91065 D1 -3.14150 0.00000 -0.00005 0.00000 -0.00005 -3.14155 D2 -1.04710 0.00000 -0.00006 0.00001 -0.00005 -1.04715 D3 1.04729 0.00000 -0.00005 0.00000 -0.00005 1.04724 D4 -1.04712 0.00000 -0.00005 -0.00001 -0.00005 -1.04718 D5 1.04728 0.00000 -0.00006 0.00000 -0.00006 1.04722 D6 -3.14152 0.00000 -0.00004 0.00000 -0.00005 -3.14157 D7 1.04728 0.00000 -0.00005 -0.00001 -0.00005 1.04722 D8 -3.14151 0.00000 -0.00006 0.00000 -0.00006 -3.14156 D9 -1.04712 0.00000 -0.00004 0.00000 -0.00005 -1.04716 D10 1.04710 0.00000 0.00001 0.00000 0.00001 1.04711 D11 -1.04729 0.00000 0.00002 0.00000 0.00002 -1.04728 D12 3.14148 0.00000 0.00002 -0.00001 0.00001 3.14149 D13 3.14149 0.00000 0.00001 0.00001 0.00002 3.14151 D14 1.04709 0.00000 0.00002 0.00001 0.00003 1.04712 D15 -1.04732 0.00000 0.00002 0.00000 0.00002 -1.04730 D16 -1.04731 0.00000 0.00001 0.00001 0.00002 -1.04729 D17 3.14148 0.00000 0.00002 0.00000 0.00002 3.14151 D18 1.04707 0.00000 0.00002 -0.00001 0.00002 1.04709 D19 1.04706 0.00000 -0.00001 0.00000 -0.00001 1.04706 D20 3.14146 0.00000 -0.00001 0.00000 -0.00001 3.14145 D21 -1.04731 0.00000 -0.00002 0.00001 -0.00001 -1.04732 D22 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 D23 -1.04734 0.00000 0.00000 0.00000 0.00000 -1.04735 D24 1.04707 0.00000 -0.00001 0.00001 0.00000 1.04706 D25 -1.04734 0.00000 -0.00001 0.00002 0.00001 -1.04733 D26 1.04706 0.00000 -0.00002 0.00002 0.00000 1.04706 D27 3.14147 0.00000 -0.00003 0.00003 0.00000 3.14147 D28 1.04700 0.00000 0.00001 -0.00002 -0.00001 1.04699 D29 -1.04739 0.00000 0.00000 -0.00001 -0.00001 -1.04740 D30 3.14139 0.00000 0.00002 -0.00003 -0.00001 3.14137 D31 3.14141 0.00000 -0.00001 -0.00001 -0.00001 3.14140 D32 1.04702 0.00000 -0.00001 0.00000 -0.00001 1.04701 D33 -1.04739 0.00000 0.00000 -0.00001 -0.00001 -1.04740 D34 -1.04739 0.00000 0.00000 -0.00001 -0.00001 -1.04740 D35 3.14140 0.00000 0.00000 0.00000 -0.00001 3.14139 D36 1.04699 0.00000 0.00001 -0.00002 -0.00001 1.04698 Item Value Threshold Converged? Maximum Force 0.000008 0.000015 YES RMS Force 0.000002 0.000010 YES Maximum Displacement 0.000076 0.000060 NO RMS Displacement 0.000022 0.000040 YES Predicted change in Energy=-8.015486D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.021419 0.531211 1.232419 2 1 0 -0.389898 1.557167 1.222791 3 1 0 -0.390080 0.010063 2.116136 4 1 0 1.068690 0.525569 1.222893 5 6 0 -0.021645 -1.603496 0.000090 6 1 0 -0.390250 -2.108065 0.893397 7 1 0 -0.390316 -2.108200 -0.893115 8 1 0 1.068465 -1.592590 0.000046 9 6 0 -2.034016 -0.180125 -0.000068 10 1 0 -2.386838 0.851368 0.000007 11 1 0 -2.386990 -0.695715 -0.893393 12 1 0 -2.387062 -0.695874 0.893137 13 6 0 -0.021286 0.531091 -1.232444 14 1 0 1.068820 0.525599 -1.222698 15 1 0 -0.389714 0.009753 -2.116146 16 1 0 -0.389898 1.557003 -1.223045 17 7 0 -0.524595 -0.180336 -0.000006 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090163 0.000000 3 H 1.090167 1.786504 0.000000 4 H 1.090165 1.786525 1.786517 0.000000 5 C 2.464875 3.408871 2.686442 2.686447 0.000000 6 H 2.686401 3.680003 2.445722 3.028713 1.090163 7 H 3.408881 4.232254 3.680031 3.680072 1.090165 8 H 2.686470 3.680067 3.028810 2.445803 1.090164 9 C 2.464867 2.686390 2.686451 3.408874 2.464879 10 H 2.686364 2.445634 3.028670 3.679982 3.408885 11 H 3.408863 3.679957 3.680086 4.232248 2.686492 12 H 2.686470 3.028784 2.445815 3.680066 2.686357 13 C 2.464863 2.686426 3.408881 2.686402 2.464874 14 H 2.686308 3.028598 3.679944 2.445591 2.686517 15 H 3.408878 3.680081 4.232283 3.679972 2.686355 16 H 2.686508 2.445836 3.680103 3.028852 3.408875 17 N 1.509423 2.128918 2.128944 2.128930 1.509419 6 7 8 9 10 6 H 0.000000 7 H 1.786512 0.000000 8 H 1.786515 1.786514 0.000000 9 C 2.686485 2.686402 3.408878 0.000000 10 H 3.680048 3.680056 4.232263 1.090165 0.000000 11 H 3.028914 2.445777 3.680053 1.090162 1.786512 12 H 2.445720 3.028590 3.679997 1.090162 1.786515 13 C 3.408882 2.686481 2.686375 2.464886 2.686513 14 H 3.680071 3.028960 2.445778 3.408880 3.680042 15 H 3.680014 2.445716 3.028541 2.686554 3.029014 16 H 4.232263 3.680022 3.680042 2.686338 2.445721 17 N 2.128933 2.128928 2.128920 1.509421 2.128935 11 12 13 14 15 11 H 0.000000 12 H 1.786529 0.000000 13 C 2.686367 3.408876 0.000000 14 H 3.680037 4.232242 1.090163 0.000000 15 H 2.445797 3.680094 1.090167 1.786524 0.000000 16 H 3.028496 3.679993 1.090164 1.786519 1.786509 17 N 2.128913 2.128912 1.509421 2.128918 2.128938 16 17 16 H 0.000000 17 N 2.128924 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 -0.499832 0.561902 1.308727 2 1 0 -1.203824 1.367907 1.100863 3 1 0 -0.995403 -0.232216 1.867520 4 1 0 0.349073 0.944202 1.875884 5 6 0 0.976619 -1.118115 0.272751 6 1 0 0.469615 -1.899169 0.839635 7 1 0 1.331249 -1.516761 -0.677921 8 1 0 1.814112 -0.722777 0.847879 9 6 0 -1.165903 -0.533440 -0.796539 10 1 0 -1.864769 0.281063 -0.987929 11 1 0 -0.794592 -0.936424 -1.738974 12 1 0 -1.656219 -1.319153 -0.221475 13 6 0 0.689116 1.089653 -0.784937 14 1 0 1.528662 1.467961 -0.201413 15 1 0 1.046226 0.673911 -1.727325 16 1 0 -0.024137 1.891497 -0.976710 17 7 0 0.000002 -0.000006 -0.000006 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6174774 4.6174674 4.6174342 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 213.0905449434 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: "\\ic.ac.uk\homes\nl411\Desktop\Mini Project\nl_mlc1_opt_631g_dp_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.811606 0.134440 -0.085596 0.562045 Ang= 71.49 deg. Keep R1 ints in memory in canonical form, NReq=43473520. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -214.181272205 A.U. after 5 cycles NFock= 5 Conv=0.97D-09 -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 -0.000003505 -0.000000585 0.000004161 2 1 0.000002074 0.000001157 0.000000002 3 1 -0.000001568 -0.000002250 -0.000005055 4 1 0.000001732 0.000003414 0.000000487 5 6 0.000002077 0.000001391 -0.000001627 6 1 0.000002648 -0.000000219 0.000003005 7 1 0.000000474 0.000001959 -0.000000862 8 1 -0.000002010 -0.000004874 -0.000001577 9 6 0.000010372 -0.000006641 0.000000334 10 1 -0.000003216 0.000002954 0.000000250 11 1 -0.000004097 -0.000002435 0.000001618 12 1 -0.000005663 0.000001299 0.000001294 13 6 -0.000007690 0.000004009 -0.000000426 14 1 0.000001507 -0.000001498 -0.000001782 15 1 -0.000000436 0.000000711 0.000001133 16 1 0.000000819 -0.000004016 0.000002448 17 7 0.000006483 0.000005624 -0.000003402 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010372 RMS 0.000003338 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000008738 RMS 0.000002470 Search for a local minimum. Step number 8 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 6 7 8 DE= 9.06D-07 DEPred=-8.02D-10 R=-1.13D+03 Trust test=-1.13D+03 RLast= 1.75D-04 DXMaxT set to 6.31D-02 ITU= -1 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00044 0.00237 0.00321 0.00854 0.04587 Eigenvalues --- 0.04813 0.05050 0.05649 0.05813 0.05823 Eigenvalues --- 0.05823 0.05823 0.05919 0.05974 0.06375 Eigenvalues --- 0.12006 0.13996 0.14434 0.15112 0.15875 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16898 0.18018 0.26562 0.28001 Eigenvalues --- 0.28543 0.30701 0.33594 0.36694 0.36886 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37236 0.37508 0.38339 0.85947 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-1.00958521D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.02285 0.27055 0.19712 0.33427 0.17521 Iteration 1 RMS(Cart)= 0.00010415 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06011 0.00000 0.00001 -0.00001 0.00000 2.06011 R2 2.06012 0.00000 0.00000 0.00001 0.00001 2.06012 R3 2.06011 0.00000 0.00001 0.00000 0.00000 2.06012 R4 2.85240 0.00000 0.00003 -0.00004 -0.00001 2.85239 R5 2.06011 0.00000 0.00001 -0.00002 -0.00001 2.06010 R6 2.06011 0.00000 0.00001 0.00000 0.00000 2.06012 R7 2.06011 0.00000 0.00001 -0.00001 -0.00001 2.06010 R8 2.85239 0.00000 0.00004 -0.00005 -0.00001 2.85238 R9 2.06011 0.00000 0.00001 0.00000 0.00000 2.06012 R10 2.06011 0.00000 0.00001 0.00000 0.00000 2.06011 R11 2.06011 0.00000 0.00001 0.00000 0.00000 2.06011 R12 2.85239 0.00000 0.00003 -0.00001 0.00002 2.85241 R13 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R14 2.06012 0.00000 0.00000 0.00000 0.00000 2.06012 R15 2.06011 0.00000 0.00001 -0.00001 0.00000 2.06011 R16 2.85239 0.00000 0.00003 -0.00005 -0.00002 2.85238 A1 1.92063 0.00000 0.00002 -0.00001 0.00001 1.92064 A2 1.92067 0.00000 0.00000 0.00001 0.00001 1.92068 A3 1.90049 0.00000 0.00000 -0.00003 -0.00003 1.90046 A4 1.92065 0.00000 0.00002 -0.00004 -0.00002 1.92063 A5 1.90052 -0.00001 -0.00002 0.00002 0.00000 1.90052 A6 1.90050 0.00000 -0.00001 0.00005 0.00004 1.90054 A7 1.92065 0.00000 0.00000 0.00003 0.00003 1.92068 A8 1.92066 0.00000 0.00001 -0.00003 -0.00001 1.92064 A9 1.90051 0.00000 0.00000 -0.00001 -0.00001 1.90050 A10 1.92065 0.00000 0.00001 -0.00001 0.00000 1.92065 A11 1.90051 0.00000 -0.00001 0.00001 0.00000 1.90051 A12 1.90050 0.00001 -0.00001 0.00000 -0.00001 1.90049 A13 1.92065 0.00000 0.00001 0.00000 0.00001 1.92066 A14 1.92066 0.00000 0.00003 -0.00009 -0.00005 1.92060 A15 1.90051 0.00000 -0.00001 0.00001 0.00000 1.90051 A16 1.92068 -0.00001 0.00000 -0.00002 -0.00002 1.92066 A17 1.90049 0.00000 0.00000 0.00002 0.00002 1.90050 A18 1.90048 0.00001 -0.00002 0.00008 0.00005 1.90054 A19 1.92067 0.00000 0.00000 0.00001 0.00001 1.92068 A20 1.92066 0.00000 0.00002 -0.00004 -0.00001 1.92065 A21 1.90049 0.00000 -0.00002 0.00002 0.00000 1.90049 A22 1.92064 0.00000 0.00002 -0.00002 0.00000 1.92064 A23 1.90051 0.00000 -0.00002 0.00001 -0.00001 1.90051 A24 1.90050 0.00000 -0.00001 0.00002 0.00001 1.90051 A25 1.91064 0.00000 0.00001 -0.00002 -0.00001 1.91063 A26 1.91062 0.00000 0.00000 -0.00001 -0.00001 1.91061 A27 1.91062 0.00000 0.00001 -0.00001 0.00000 1.91062 A28 1.91064 0.00000 -0.00001 0.00001 0.00001 1.91065 A29 1.91063 0.00000 -0.00001 0.00001 0.00000 1.91064 A30 1.91065 0.00000 0.00000 0.00001 0.00001 1.91066 D1 -3.14155 0.00000 0.00005 -0.00027 -0.00022 3.14142 D2 -1.04715 0.00000 0.00005 -0.00027 -0.00022 -1.04737 D3 1.04724 0.00000 0.00006 -0.00027 -0.00021 1.04703 D4 -1.04718 0.00000 0.00006 -0.00029 -0.00023 -1.04741 D5 1.04722 0.00000 0.00006 -0.00029 -0.00023 1.04699 D6 -3.14157 0.00000 0.00007 -0.00029 -0.00023 3.14139 D7 1.04722 0.00000 0.00006 -0.00029 -0.00023 1.04700 D8 -3.14156 0.00000 0.00006 -0.00029 -0.00023 3.14139 D9 -1.04716 0.00000 0.00007 -0.00029 -0.00023 -1.04739 D10 1.04711 0.00000 0.00000 0.00004 0.00004 1.04715 D11 -1.04728 0.00000 0.00000 0.00005 0.00006 -1.04722 D12 3.14149 0.00000 0.00001 0.00003 0.00004 3.14153 D13 3.14151 0.00000 -0.00001 0.00009 0.00008 3.14158 D14 1.04712 0.00000 -0.00001 0.00010 0.00009 1.04721 D15 -1.04730 0.00000 0.00000 0.00007 0.00007 -1.04722 D16 -1.04729 0.00000 -0.00001 0.00008 0.00007 -1.04722 D17 3.14151 0.00000 0.00000 0.00009 0.00009 3.14159 D18 1.04709 0.00000 0.00001 0.00006 0.00007 1.04716 D19 1.04706 0.00000 -0.00004 0.00018 0.00014 1.04719 D20 3.14145 0.00000 -0.00004 0.00016 0.00012 3.14158 D21 -1.04732 0.00000 -0.00005 0.00019 0.00014 -1.04719 D22 3.14144 0.00000 -0.00004 0.00019 0.00015 -3.14159 D23 -1.04735 0.00000 -0.00003 0.00017 0.00014 -1.04721 D24 1.04706 0.00000 -0.00005 0.00020 0.00015 1.04722 D25 -1.04733 0.00000 -0.00006 0.00023 0.00017 -1.04716 D26 1.04706 0.00000 -0.00005 0.00021 0.00016 1.04722 D27 3.14147 0.00000 -0.00007 0.00024 0.00017 -3.14154 D28 1.04699 0.00000 -0.00004 0.00011 0.00007 1.04706 D29 -1.04740 0.00000 -0.00005 0.00013 0.00008 -1.04732 D30 3.14137 0.00000 -0.00003 0.00010 0.00007 3.14144 D31 3.14140 0.00000 -0.00006 0.00014 0.00008 3.14148 D32 1.04701 0.00000 -0.00007 0.00016 0.00009 1.04710 D33 -1.04740 0.00000 -0.00005 0.00013 0.00008 -1.04733 D34 -1.04740 0.00000 -0.00005 0.00013 0.00008 -1.04732 D35 3.14139 0.00000 -0.00006 0.00015 0.00009 3.14148 D36 1.04698 0.00000 -0.00005 0.00012 0.00008 1.04706 Item Value Threshold Converged? Maximum Force 0.000009 0.000015 YES RMS Force 0.000002 0.000010 YES Maximum Displacement 0.000346 0.000060 NO RMS Displacement 0.000104 0.000040 NO Predicted change in Energy=-2.470009D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.021415 0.531191 1.232412 2 1 0 -0.389748 1.557197 1.222664 3 1 0 -0.390253 0.010154 2.116127 4 1 0 1.068695 0.525386 1.223031 5 6 0 -0.021609 -1.603487 0.000060 6 1 0 -0.390236 -2.108073 0.893343 7 1 0 -0.390209 -2.108169 -0.893187 8 1 0 1.068497 -1.592548 0.000082 9 6 0 -2.034020 -0.180153 -0.000047 10 1 0 -2.386858 0.851337 -0.000085 11 1 0 -2.387024 -0.695865 -0.893292 12 1 0 -2.387096 -0.695763 0.893228 13 6 0 -0.021305 0.531112 -1.232440 14 1 0 1.068803 0.525574 -1.222746 15 1 0 -0.389807 0.009827 -2.116146 16 1 0 -0.389858 1.557043 -1.222988 17 7 0 -0.524589 -0.180341 -0.000016 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090162 0.000000 3 H 1.090171 1.786510 0.000000 4 H 1.090167 1.786530 1.786509 0.000000 5 C 2.464861 3.408843 2.686536 2.686359 0.000000 6 H 2.686393 3.680035 2.445831 3.028578 1.090159 7 H 3.408871 4.232227 3.680118 3.680000 1.090166 8 H 2.686413 3.679957 3.028903 2.445660 1.090160 9 C 2.464862 2.686455 2.686333 3.408893 2.464890 10 H 2.686421 2.445772 3.028593 3.680095 3.408895 11 H 3.408869 3.680037 3.679968 4.232289 2.686456 12 H 2.686430 3.028822 2.445647 3.680010 2.686492 13 C 2.464852 2.686287 3.408874 2.686536 2.464867 14 H 2.686338 3.028473 3.680024 2.445778 2.686476 15 H 3.408867 3.679947 4.232274 3.680100 2.686388 16 H 2.686469 2.445652 3.680021 3.028978 3.408871 17 N 1.509417 2.128889 2.128943 2.128955 1.509415 6 7 8 9 10 6 H 0.000000 7 H 1.786530 0.000000 8 H 1.786500 1.786510 0.000000 9 C 2.686456 2.686459 3.408882 0.000000 10 H 3.680057 3.680070 4.232263 1.090168 0.000000 11 H 3.028788 2.445787 3.680052 1.090164 1.786520 12 H 2.445827 3.028816 3.680089 1.090164 1.786485 13 C 3.408865 2.686445 2.686394 2.464896 2.686463 14 H 3.680044 3.028849 2.445762 3.408894 3.680029 15 H 3.680017 2.445718 3.028643 2.686523 3.028872 16 H 4.232249 3.680021 3.680030 2.686392 2.445715 17 N 2.128918 2.128929 2.128909 1.509432 2.128944 11 12 13 14 15 11 H 0.000000 12 H 1.786520 0.000000 13 C 2.686469 3.408908 0.000000 14 H 3.680107 4.232287 1.090165 0.000000 15 H 2.445863 3.680130 1.090169 1.786533 0.000000 16 H 3.028690 3.680009 1.090163 1.786511 1.786507 17 N 2.128937 2.128962 1.509413 2.128916 2.128928 16 17 16 H 0.000000 17 N 2.128923 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 -0.088473 0.128654 1.501306 2 1 0 -0.601480 1.058880 1.746169 3 1 0 -0.646228 -0.720765 1.896110 4 1 0 0.920170 0.138108 1.914843 5 6 0 0.708966 -1.284686 -0.353983 6 1 0 0.145234 -2.123241 0.055258 7 1 0 0.767592 -1.367982 -1.439381 8 1 0 1.711440 -1.264037 0.073882 9 6 0 -1.390731 -0.014700 -0.586544 10 1 0 -1.893790 0.916542 -0.325419 11 1 0 -1.315833 -0.107837 -1.670137 12 1 0 -1.938230 -0.863088 -0.175523 13 6 0 0.770244 1.170726 -0.560778 14 1 0 1.772194 1.172356 -0.131181 15 1 0 0.828502 1.068353 -1.644564 16 1 0 0.250359 2.092763 -0.299967 17 7 0 0.000005 -0.000002 -0.000013 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6175171 4.6174492 4.6174179 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 213.0905562886 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: "\\ic.ac.uk\homes\nl411\Desktop\Mini Project\nl_mlc1_opt_631g_dp_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.972604 -0.171809 -0.116720 0.104404 Ang= -26.88 deg. Keep R1 ints in memory in canonical form, NReq=43473520. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -214.181273233 A.U. after 6 cycles NFock= 6 Conv=0.99D-09 -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 -0.000008830 0.000002446 0.000005793 2 1 0.000002039 -0.000000280 0.000004298 3 1 0.000000260 -0.000002451 -0.000006040 4 1 0.000000468 0.000001006 -0.000003396 5 6 0.000003167 -0.000001697 -0.000002793 6 1 -0.000003390 -0.000002984 0.000004395 7 1 -0.000001487 0.000001153 0.000001673 8 1 0.000002539 -0.000002301 -0.000003055 9 6 0.000000898 -0.000001470 -0.000001346 10 1 0.000002203 0.000001686 -0.000007113 11 1 -0.000003260 0.000000681 0.000000490 12 1 0.000008956 -0.000004418 -0.000000366 13 6 0.000001305 0.000001598 -0.000005543 14 1 -0.000002147 -0.000002671 -0.000000677 15 1 0.000001524 0.000001258 0.000000851 16 1 -0.000000806 0.000000873 0.000001651 17 7 -0.000003440 0.000007570 0.000011177 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011177 RMS 0.000003725 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000013291 RMS 0.000003182 Search for a local minimum. Step number 9 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 6 7 8 9 DE= -1.03D-06 DEPred=-2.47D-09 R= 4.16D+02 TightC=F SS= 1.41D+00 RLast= 8.78D-04 DXNew= 1.0607D-01 2.6346D-03 Trust test= 4.16D+02 RLast= 8.78D-04 DXMaxT set to 6.31D-02 ITU= 1 -1 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00179 0.00243 0.00357 0.00581 0.04568 Eigenvalues --- 0.04800 0.05211 0.05555 0.05721 0.05821 Eigenvalues --- 0.05823 0.05823 0.05947 0.05967 0.06232 Eigenvalues --- 0.11167 0.14347 0.14412 0.15466 0.15728 Eigenvalues --- 0.15973 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16733 0.21398 0.24751 0.25741 Eigenvalues --- 0.28788 0.29838 0.32977 0.36699 0.37133 Eigenvalues --- 0.37226 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37338 0.38055 0.40060 0.41988 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-1.73151114D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.45045 -0.37823 0.83266 0.01154 0.08358 Iteration 1 RMS(Cart)= 0.00007521 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 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 2.06012 0.00000 -0.00001 0.00000 0.00000 2.06012 R3 2.06012 0.00000 0.00000 0.00000 0.00000 2.06012 R4 2.85239 0.00000 0.00001 -0.00001 0.00000 2.85238 R5 2.06010 0.00001 0.00001 0.00000 0.00001 2.06011 R6 2.06012 0.00000 0.00000 0.00000 0.00000 2.06011 R7 2.06010 0.00000 0.00001 0.00000 0.00001 2.06011 R8 2.85238 0.00001 0.00000 0.00000 0.00001 2.85239 R9 2.06012 0.00000 0.00000 0.00000 0.00000 2.06011 R10 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R11 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R12 2.85241 -0.00001 -0.00002 0.00000 -0.00002 2.85240 R13 2.06011 0.00000 0.00000 0.00000 -0.00001 2.06011 R14 2.06012 0.00000 0.00000 0.00000 0.00000 2.06012 R15 2.06011 0.00000 0.00000 0.00000 0.00001 2.06011 R16 2.85238 0.00000 0.00001 0.00000 0.00001 2.85239 A1 1.92064 0.00000 0.00000 0.00000 0.00000 1.92064 A2 1.92068 0.00000 -0.00001 0.00001 0.00000 1.92068 A3 1.90046 0.00001 0.00003 0.00000 0.00002 1.90048 A4 1.92063 0.00000 0.00002 -0.00002 0.00000 1.92063 A5 1.90052 -0.00001 0.00000 0.00001 0.00000 1.90052 A6 1.90054 0.00000 -0.00003 0.00001 -0.00003 1.90052 A7 1.92068 0.00000 -0.00003 0.00001 -0.00002 1.92067 A8 1.92064 0.00000 0.00001 0.00000 0.00001 1.92066 A9 1.90050 0.00000 0.00001 -0.00001 0.00000 1.90050 A10 1.92065 0.00000 0.00000 0.00000 0.00000 1.92065 A11 1.90051 0.00000 -0.00001 0.00001 0.00000 1.90051 A12 1.90049 0.00000 0.00001 -0.00001 0.00000 1.90049 A13 1.92066 0.00000 -0.00001 0.00000 0.00000 1.92065 A14 1.92060 0.00001 0.00005 0.00000 0.00004 1.92064 A15 1.90051 0.00000 0.00000 -0.00001 0.00000 1.90051 A16 1.92066 0.00000 0.00002 -0.00001 0.00001 1.92067 A17 1.90050 0.00001 -0.00001 0.00002 0.00001 1.90051 A18 1.90054 -0.00001 -0.00005 -0.00001 -0.00005 1.90048 A19 1.92068 0.00000 -0.00001 0.00000 -0.00001 1.92067 A20 1.92065 0.00000 0.00001 -0.00001 0.00000 1.92065 A21 1.90049 0.00000 0.00000 0.00000 0.00000 1.90049 A22 1.92064 0.00000 0.00000 -0.00001 0.00000 1.92063 A23 1.90051 0.00000 0.00001 0.00000 0.00000 1.90051 A24 1.90051 0.00000 -0.00001 0.00002 0.00001 1.90051 A25 1.91063 0.00000 0.00001 -0.00001 -0.00001 1.91062 A26 1.91061 0.00000 0.00001 0.00000 0.00001 1.91062 A27 1.91062 0.00000 0.00000 0.00001 0.00001 1.91063 A28 1.91065 0.00000 -0.00001 -0.00001 -0.00001 1.91064 A29 1.91064 0.00000 0.00000 0.00000 0.00000 1.91063 A30 1.91066 0.00000 -0.00001 0.00001 0.00000 1.91066 D1 3.14142 0.00000 0.00019 0.00000 0.00019 -3.14158 D2 -1.04737 0.00000 0.00020 -0.00001 0.00018 -1.04719 D3 1.04703 0.00000 0.00019 0.00001 0.00020 1.04722 D4 -1.04741 0.00000 0.00020 0.00001 0.00021 -1.04720 D5 1.04699 0.00000 0.00020 -0.00001 0.00020 1.04719 D6 3.14139 0.00000 0.00020 0.00001 0.00021 -3.14158 D7 1.04700 0.00000 0.00020 -0.00001 0.00019 1.04719 D8 3.14139 0.00000 0.00020 -0.00002 0.00018 3.14157 D9 -1.04739 0.00000 0.00020 0.00000 0.00019 -1.04720 D10 1.04715 0.00000 -0.00002 -0.00001 -0.00003 1.04712 D11 -1.04722 0.00000 -0.00004 0.00000 -0.00003 -1.04726 D12 3.14153 0.00000 -0.00002 -0.00001 -0.00003 3.14150 D13 3.14158 0.00000 -0.00005 0.00000 -0.00005 3.14153 D14 1.04721 0.00000 -0.00007 0.00001 -0.00005 1.04716 D15 -1.04722 0.00000 -0.00005 0.00000 -0.00005 -1.04727 D16 -1.04722 0.00000 -0.00005 0.00000 -0.00005 -1.04726 D17 3.14159 0.00000 -0.00006 0.00001 -0.00005 3.14154 D18 1.04716 0.00000 -0.00005 0.00000 -0.00004 1.04712 D19 1.04719 0.00000 -0.00009 0.00006 -0.00003 1.04716 D20 3.14158 0.00000 -0.00008 0.00004 -0.00004 3.14154 D21 -1.04719 0.00000 -0.00009 0.00004 -0.00005 -1.04724 D22 -3.14159 0.00000 -0.00011 0.00007 -0.00003 3.14156 D23 -1.04721 0.00000 -0.00009 0.00005 -0.00004 -1.04725 D24 1.04722 0.00000 -0.00010 0.00005 -0.00005 1.04717 D25 -1.04716 0.00000 -0.00012 0.00007 -0.00005 -1.04721 D26 1.04722 0.00000 -0.00011 0.00005 -0.00006 1.04716 D27 -3.14154 0.00000 -0.00012 0.00005 -0.00007 3.14158 D28 1.04706 0.00000 -0.00006 0.00003 -0.00003 1.04703 D29 -1.04732 0.00000 -0.00007 0.00004 -0.00003 -1.04735 D30 3.14144 0.00000 -0.00006 0.00004 -0.00002 3.14142 D31 3.14148 0.00000 -0.00007 0.00003 -0.00004 3.14144 D32 1.04710 0.00000 -0.00008 0.00004 -0.00004 1.04707 D33 -1.04733 0.00000 -0.00007 0.00005 -0.00002 -1.04735 D34 -1.04732 0.00000 -0.00007 0.00003 -0.00004 -1.04736 D35 3.14148 0.00000 -0.00008 0.00005 -0.00003 3.14145 D36 1.04706 0.00000 -0.00007 0.00005 -0.00002 1.04704 Item Value Threshold Converged? Maximum Force 0.000013 0.000015 YES RMS Force 0.000003 0.000010 YES Maximum Displacement 0.000285 0.000060 NO RMS Displacement 0.000075 0.000040 NO Predicted change in Energy=-1.235947D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.021423 0.531196 1.232417 2 1 0 -0.389885 1.557156 1.222784 3 1 0 -0.390102 0.010048 2.116131 4 1 0 1.068687 0.525529 1.222925 5 6 0 -0.021638 -1.603487 0.000080 6 1 0 -0.390260 -2.108051 0.893380 7 1 0 -0.390277 -2.108186 -0.893142 8 1 0 1.068470 -1.592564 0.000067 9 6 0 -2.034020 -0.180135 -0.000067 10 1 0 -2.386848 0.851356 -0.000076 11 1 0 -2.387019 -0.695813 -0.893332 12 1 0 -2.387054 -0.695798 0.893192 13 6 0 -0.021285 0.531103 -1.232445 14 1 0 1.068820 0.525570 -1.222720 15 1 0 -0.389754 0.009795 -2.116151 16 1 0 -0.389847 1.557034 -1.223031 17 7 0 -0.524597 -0.180330 -0.000014 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090161 0.000000 3 H 1.090169 1.786508 0.000000 4 H 1.090166 1.786530 1.786505 0.000000 5 C 2.464859 3.408853 2.686435 2.686423 0.000000 6 H 2.686375 3.679980 2.445703 3.028675 1.090162 7 H 3.408870 4.232242 3.680032 3.680050 1.090165 8 H 2.686430 3.680023 3.028782 2.445751 1.090163 9 C 2.464864 2.686396 2.686434 3.408880 2.464876 10 H 2.686406 2.445690 3.028717 3.680030 3.408882 11 H 3.408872 3.679994 3.680052 4.232272 2.686463 12 H 2.686411 3.028716 2.445735 3.680015 2.686400 13 C 2.464862 2.686410 3.408883 2.686432 2.464872 14 H 2.686328 3.028610 3.679965 2.445646 2.686489 15 H 3.408876 3.680056 4.232282 3.680008 2.686377 16 H 2.686505 2.445815 3.680105 3.028866 3.408882 17 N 1.509417 2.128905 2.128943 2.128936 1.509419 6 7 8 9 10 6 H 0.000000 7 H 1.786522 0.000000 8 H 1.786513 1.786514 0.000000 9 C 2.686458 2.686420 3.408871 0.000000 10 H 3.680043 3.680048 4.232253 1.090166 0.000000 11 H 3.028829 2.445767 3.680045 1.090163 1.786516 12 H 2.445740 3.028687 3.680015 1.090162 1.786509 13 C 3.408872 2.686471 2.686375 2.464896 2.686481 14 H 3.680048 3.028904 2.445751 3.408887 3.680032 15 H 3.680021 2.445730 3.028589 2.686540 3.028924 16 H 4.232263 3.680036 3.680031 2.686392 2.445733 17 N 2.128922 2.128931 2.128912 1.509423 2.128933 11 12 13 14 15 11 H 0.000000 12 H 1.786523 0.000000 13 C 2.686451 3.408883 0.000000 14 H 3.680094 4.232244 1.090162 0.000000 15 H 2.445861 3.680111 1.090168 1.786527 0.000000 16 H 3.028649 3.680012 1.090166 1.786513 1.786508 17 N 2.128933 2.128913 1.509419 2.128916 2.128936 16 17 16 H 0.000000 17 N 2.128935 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 -0.138325 -0.244923 1.482966 2 1 0 -0.273062 0.711937 1.987661 3 1 0 -1.004552 -0.883833 1.655920 4 1 0 0.765578 -0.734697 1.845654 5 6 0 0.187359 -1.317557 -0.712237 6 1 0 -0.681360 -1.948165 -0.522201 7 1 0 0.286105 -1.129834 -1.781568 8 1 0 1.088781 -1.798947 -0.332558 9 6 0 -1.245668 0.678350 -0.516262 10 1 0 -1.371828 1.628018 0.004001 11 1 0 -1.135747 0.850644 -1.587097 12 1 0 -2.103275 0.032245 -0.327821 13 6 0 1.196634 0.884126 -0.254470 14 1 0 2.090147 0.385654 0.121846 15 1 0 1.287710 1.054674 -1.327356 16 1 0 1.051495 1.832283 0.263599 17 7 0 0.000001 0.000007 -0.000009 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6175044 4.6174562 4.6174351 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 213.0906415626 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: "\\ic.ac.uk\homes\nl411\Desktop\Mini Project\nl_mlc1_opt_631g_dp_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.970602 -0.136551 0.008497 0.198026 Ang= -27.85 deg. Keep R1 ints in memory in canonical form, NReq=43473520. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -214.181274276 A.U. after 6 cycles NFock= 6 Conv=0.30D-09 -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 -0.000001767 -0.000004122 0.000006506 2 1 0.000001983 0.000006737 0.000000646 3 1 0.000000468 0.000000252 -0.000004293 4 1 -0.000000102 0.000001518 -0.000003852 5 6 0.000011916 0.000001870 -0.000006337 6 1 -0.000002978 -0.000002597 0.000001539 7 1 -0.000001404 -0.000002321 0.000001396 8 1 -0.000001222 0.000000431 0.000001791 9 6 -0.000000748 0.000001420 0.000000654 10 1 0.000004291 -0.000001794 -0.000000226 11 1 0.000000175 -0.000000274 0.000000067 12 1 0.000002877 -0.000004164 -0.000001972 13 6 -0.000006137 0.000005522 -0.000003797 14 1 0.000003584 0.000000600 -0.000001496 15 1 -0.000000173 -0.000003454 0.000002697 16 1 0.000000782 -0.000001378 0.000002556 17 7 -0.000011545 0.000001753 0.000004121 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011916 RMS 0.000003704 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000006595 RMS 0.000002239 Search for a local minimum. Step number 10 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 6 7 8 9 10 DE= -1.04D-06 DEPred=-1.24D-09 R= 8.44D+02 TightC=F SS= 1.41D+00 RLast= 6.30D-04 DXNew= 1.0607D-01 1.8911D-03 Trust test= 8.44D+02 RLast= 6.30D-04 DXMaxT set to 6.31D-02 ITU= 1 1 -1 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00165 0.00203 0.00387 0.01067 0.04023 Eigenvalues --- 0.04692 0.05303 0.05406 0.05488 0.05817 Eigenvalues --- 0.05823 0.05837 0.05847 0.05964 0.07216 Eigenvalues --- 0.11072 0.12258 0.13561 0.14430 0.15136 Eigenvalues --- 0.15930 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16535 0.17245 0.19873 0.27432 0.27864 Eigenvalues --- 0.29265 0.31184 0.33122 0.36383 0.36969 Eigenvalues --- 0.37168 0.37229 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37333 0.37591 0.41650 0.56394 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-1.05301817D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.16860 0.26008 0.08622 0.55905 -0.07395 Iteration 1 RMS(Cart)= 0.00002926 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06011 0.00001 0.00000 0.00000 0.00000 2.06011 R2 2.06012 0.00000 0.00000 0.00000 0.00000 2.06012 R3 2.06012 0.00000 0.00000 0.00000 0.00000 2.06012 R4 2.85238 0.00000 0.00001 -0.00001 0.00000 2.85238 R5 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R6 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R7 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R8 2.85239 0.00000 0.00000 0.00001 0.00001 2.85240 R9 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R10 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R11 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R12 2.85240 -0.00001 0.00000 0.00000 0.00000 2.85239 R13 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R14 2.06012 0.00000 0.00000 0.00000 0.00000 2.06012 R15 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R16 2.85239 0.00000 0.00000 0.00000 0.00000 2.85239 A1 1.92064 0.00000 0.00000 0.00002 0.00001 1.92065 A2 1.92068 0.00000 0.00000 0.00000 -0.00001 1.92067 A3 1.90048 0.00001 0.00000 0.00000 0.00001 1.90049 A4 1.92063 0.00000 0.00002 -0.00002 0.00000 1.92063 A5 1.90052 0.00000 -0.00001 -0.00001 -0.00001 1.90051 A6 1.90052 0.00000 -0.00001 0.00001 0.00000 1.90052 A7 1.92067 0.00000 -0.00001 0.00001 0.00000 1.92066 A8 1.92066 0.00000 0.00000 0.00000 0.00000 1.92065 A9 1.90050 0.00000 0.00001 -0.00002 -0.00001 1.90049 A10 1.92065 0.00000 0.00000 0.00001 0.00000 1.92066 A11 1.90051 0.00000 0.00000 0.00001 0.00000 1.90051 A12 1.90049 0.00000 0.00001 0.00000 0.00001 1.90049 A13 1.92065 0.00000 0.00000 0.00001 0.00000 1.92066 A14 1.92064 0.00000 0.00000 0.00000 0.00001 1.92065 A15 1.90051 -0.00001 0.00001 -0.00002 -0.00001 1.90050 A16 1.92067 0.00000 0.00001 -0.00002 -0.00001 1.92066 A17 1.90051 0.00000 -0.00002 0.00003 0.00001 1.90052 A18 1.90048 0.00000 0.00001 -0.00001 0.00000 1.90048 A19 1.92067 0.00000 0.00000 0.00000 0.00000 1.92067 A20 1.92065 0.00000 0.00001 -0.00001 0.00000 1.92065 A21 1.90049 0.00000 0.00000 0.00000 0.00000 1.90049 A22 1.92063 0.00000 0.00000 0.00001 0.00001 1.92065 A23 1.90051 -0.00001 0.00000 -0.00002 -0.00001 1.90050 A24 1.90051 0.00000 -0.00002 0.00002 0.00000 1.90052 A25 1.91062 0.00000 0.00001 -0.00001 0.00000 1.91062 A26 1.91062 0.00000 0.00000 0.00000 0.00000 1.91063 A27 1.91063 0.00000 -0.00001 0.00001 0.00001 1.91063 A28 1.91064 0.00000 0.00000 -0.00001 0.00000 1.91063 A29 1.91063 0.00000 0.00000 -0.00001 0.00000 1.91063 A30 1.91066 0.00000 -0.00001 0.00001 0.00000 1.91066 D1 -3.14158 0.00000 -0.00002 -0.00002 -0.00004 3.14157 D2 -1.04719 0.00000 -0.00001 -0.00003 -0.00004 -1.04723 D3 1.04722 0.00000 -0.00003 -0.00001 -0.00004 1.04719 D4 -1.04720 0.00000 -0.00003 0.00000 -0.00003 -1.04722 D5 1.04719 0.00000 -0.00001 -0.00001 -0.00003 1.04716 D6 -3.14158 0.00000 -0.00003 0.00001 -0.00002 3.14158 D7 1.04719 0.00000 -0.00001 -0.00002 -0.00003 1.04716 D8 3.14157 0.00000 0.00000 -0.00003 -0.00003 3.14154 D9 -1.04720 0.00000 -0.00002 -0.00001 -0.00003 -1.04723 D10 1.04712 0.00000 0.00002 0.00003 0.00005 1.04717 D11 -1.04726 0.00000 0.00001 0.00004 0.00005 -1.04720 D12 3.14150 0.00000 0.00002 0.00004 0.00006 3.14156 D13 3.14153 0.00000 0.00001 0.00003 0.00005 3.14158 D14 1.04716 0.00000 0.00000 0.00004 0.00005 1.04720 D15 -1.04727 0.00000 0.00001 0.00004 0.00005 -1.04722 D16 -1.04726 0.00000 0.00001 0.00004 0.00006 -1.04721 D17 3.14154 0.00000 0.00000 0.00005 0.00006 -3.14159 D18 1.04712 0.00000 0.00001 0.00005 0.00006 1.04717 D19 1.04716 0.00000 -0.00004 0.00002 -0.00002 1.04714 D20 3.14154 0.00000 -0.00002 0.00000 -0.00002 3.14152 D21 -1.04724 0.00000 -0.00002 -0.00001 -0.00003 -1.04726 D22 3.14156 0.00000 -0.00005 0.00003 -0.00001 3.14155 D23 -1.04725 0.00000 -0.00003 0.00001 -0.00002 -1.04726 D24 1.04717 0.00000 -0.00003 0.00001 -0.00002 1.04714 D25 -1.04721 0.00000 -0.00005 0.00003 -0.00002 -1.04723 D26 1.04716 0.00000 -0.00003 0.00001 -0.00002 1.04714 D27 3.14158 0.00000 -0.00003 0.00000 -0.00003 3.14155 D28 1.04703 0.00000 -0.00001 0.00006 0.00005 1.04708 D29 -1.04735 0.00000 -0.00002 0.00007 0.00005 -1.04730 D30 3.14142 0.00000 -0.00002 0.00008 0.00006 3.14148 D31 3.14144 0.00000 -0.00001 0.00005 0.00004 3.14148 D32 1.04707 0.00000 -0.00002 0.00006 0.00004 1.04711 D33 -1.04735 0.00000 -0.00002 0.00007 0.00005 -1.04730 D34 -1.04736 0.00000 -0.00001 0.00006 0.00005 -1.04731 D35 3.14145 0.00000 -0.00003 0.00007 0.00005 3.14150 D36 1.04704 0.00000 -0.00003 0.00008 0.00005 1.04709 Item Value Threshold Converged? Maximum Force 0.000007 0.000015 YES RMS Force 0.000002 0.000010 YES Maximum Displacement 0.000109 0.000060 NO RMS Displacement 0.000029 0.000040 YES Predicted change in Energy=-6.711186D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.021423 0.531204 1.232417 2 1 0 -0.389858 1.557176 1.222772 3 1 0 -0.390124 0.010062 2.116123 4 1 0 1.068687 0.525513 1.222937 5 6 0 -0.021628 -1.603483 0.000082 6 1 0 -0.390294 -2.108056 0.893361 7 1 0 -0.390226 -2.108173 -0.893161 8 1 0 1.068479 -1.592559 0.000125 9 6 0 -2.034019 -0.180143 -0.000065 10 1 0 -2.386845 0.851349 -0.000054 11 1 0 -2.387027 -0.695808 -0.893335 12 1 0 -2.387048 -0.695827 0.893184 13 6 0 -0.021295 0.531105 -1.232451 14 1 0 1.068812 0.525534 -1.222759 15 1 0 -0.389807 0.009807 -2.116144 16 1 0 -0.389819 1.557048 -1.223017 17 7 0 -0.524597 -0.180324 -0.000013 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090163 0.000000 3 H 1.090168 1.786516 0.000000 4 H 1.090167 1.786528 1.786506 0.000000 5 C 2.464861 3.408860 2.686438 2.686407 0.000000 6 H 2.686395 3.680005 2.445726 3.028685 1.090164 7 H 3.408872 4.232252 3.680043 3.680027 1.090165 8 H 2.686411 3.680006 3.028757 2.445710 1.090162 9 C 2.464866 2.686424 2.686414 3.408881 2.464876 10 H 2.686391 2.445701 3.028673 3.680024 3.408878 11 H 3.408879 3.680018 3.680042 4.232279 2.686481 12 H 2.686422 3.028765 2.445724 3.680015 2.686388 13 C 2.464867 2.686406 3.408881 2.686451 2.464874 14 H 2.686360 3.028634 3.679991 2.445695 2.686468 15 H 3.408873 3.680042 4.232267 3.680029 2.686386 16 H 2.686490 2.445789 3.680085 3.028861 3.408884 17 N 1.509417 2.128912 2.128935 2.128935 1.509423 6 7 8 9 10 6 H 0.000000 7 H 1.786522 0.000000 8 H 1.786513 1.786516 0.000000 9 C 2.686427 2.686443 3.408873 0.000000 10 H 3.680011 3.680068 4.232252 1.090166 0.000000 11 H 3.028806 2.445810 3.680075 1.090164 1.786518 12 H 2.445693 3.028703 3.679993 1.090162 1.786512 13 C 3.408872 2.686451 2.686410 2.464895 2.686483 14 H 3.680047 3.028834 2.445764 3.408888 3.680045 15 H 3.680008 2.445715 3.028658 2.686504 3.028893 16 H 4.232263 3.680034 3.680046 2.686417 2.445765 17 N 2.128921 2.128936 2.128920 1.509422 2.128924 11 12 13 14 15 11 H 0.000000 12 H 1.786519 0.000000 13 C 2.686448 3.408881 0.000000 14 H 3.680084 4.232245 1.090164 0.000000 15 H 2.445821 3.680073 1.090168 1.786527 0.000000 16 H 3.028678 3.680037 1.090165 1.786513 1.786514 17 N 2.128942 2.128912 1.509419 2.128918 2.128926 16 17 16 H 0.000000 17 N 2.128936 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 -0.129334 -0.401318 1.449322 2 1 0 -0.219712 0.498561 2.058013 3 1 0 -1.017961 -1.022004 1.565754 4 1 0 0.758925 -0.962058 1.740922 5 6 0 0.126111 -1.237266 -0.855343 6 1 0 -0.764478 -1.851484 -0.721008 7 1 0 0.218862 -0.936808 -1.899174 8 1 0 1.012415 -1.791462 -0.545851 9 6 0 -1.224197 0.777895 -0.417841 10 1 0 -1.306138 1.668581 0.205398 11 1 0 -1.120959 1.062791 -1.465044 12 1 0 -2.104285 0.147999 -0.286962 13 6 0 1.227422 0.860686 -0.176142 14 1 0 2.105148 0.290213 0.128184 15 1 0 1.311698 1.144795 -1.225259 16 1 0 1.126464 1.750822 0.445085 17 7 0 0.000002 0.000010 -0.000005 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6174953 4.6174530 4.6174346 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 213.0905527447 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: "\\ic.ac.uk\homes\nl411\Desktop\Mini Project\nl_mlc1_opt_631g_dp_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998269 -0.055018 -0.007343 0.019429 Ang= -6.74 deg. Keep R1 ints in memory in canonical form, NReq=43473520. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -214.181272770 A.U. after 6 cycles NFock= 6 Conv=0.41D-09 -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 -0.000000939 0.000003279 0.000003782 2 1 0.000002328 -0.000000114 0.000004066 3 1 -0.000000525 0.000002139 -0.000003241 4 1 -0.000000850 0.000001727 -0.000000979 5 6 -0.000005198 0.000006692 -0.000004003 6 1 -0.000003213 0.000001319 -0.000000970 7 1 0.000000411 0.000007533 0.000001726 8 1 -0.000000244 0.000001334 -0.000002047 9 6 -0.000000451 0.000009813 0.000001208 10 1 -0.000002421 -0.000001412 -0.000001365 11 1 -0.000002067 -0.000000873 -0.000001788 12 1 -0.000004537 -0.000001135 0.000001324 13 6 -0.000003710 0.000002345 -0.000002426 14 1 -0.000000542 0.000000525 -0.000001370 15 1 0.000001807 0.000003143 0.000000370 16 1 0.000000698 0.000001689 -0.000003089 17 7 0.000019452 -0.000038005 0.000008804 ------------------------------------------------------------------- Cartesian Forces: Max 0.000038005 RMS 0.000006757 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000018661 RMS 0.000003426 Search for a local minimum. Step number 11 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 6 7 8 9 10 11 DE= 1.51D-06 DEPred=-6.71D-10 R=-2.24D+03 Trust test=-2.24D+03 RLast= 2.47D-04 DXMaxT set to 5.00D-02 ITU= -1 1 1 -1 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00081 0.00256 0.00362 0.00910 0.04428 Eigenvalues --- 0.04810 0.05146 0.05626 0.05691 0.05823 Eigenvalues --- 0.05833 0.05873 0.05883 0.05954 0.07094 Eigenvalues --- 0.11143 0.12603 0.14427 0.15057 0.15537 Eigenvalues --- 0.16000 0.16000 0.16000 0.16037 0.16251 Eigenvalues --- 0.16917 0.18447 0.20878 0.27137 0.28968 Eigenvalues --- 0.30358 0.32497 0.35899 0.36720 0.37154 Eigenvalues --- 0.37227 0.37230 0.37230 0.37230 0.37244 Eigenvalues --- 0.37420 0.37987 0.38788 0.56318 1.93969 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-9.49575771D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.30988 0.01094 0.25615 0.05591 0.36712 Iteration 1 RMS(Cart)= 0.00011164 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06011 0.00000 0.00000 0.00001 0.00000 2.06011 R2 2.06012 0.00000 0.00000 0.00000 0.00000 2.06012 R3 2.06012 0.00000 0.00000 0.00001 0.00001 2.06012 R4 2.85238 0.00001 0.00000 0.00000 0.00000 2.85238 R5 2.06011 0.00000 0.00000 0.00001 0.00001 2.06012 R6 2.06011 -0.00001 0.00000 0.00000 -0.00001 2.06011 R7 2.06011 0.00000 0.00000 -0.00001 -0.00001 2.06010 R8 2.85240 -0.00002 -0.00001 0.00000 0.00000 2.85239 R9 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R10 2.06011 0.00000 0.00000 0.00001 0.00001 2.06012 R11 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R12 2.85239 0.00001 0.00000 0.00002 0.00002 2.85241 R13 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R14 2.06012 0.00000 0.00000 0.00000 0.00000 2.06012 R15 2.06011 0.00000 0.00000 0.00001 0.00001 2.06012 R16 2.85239 0.00001 0.00000 0.00002 0.00002 2.85241 A1 1.92065 0.00000 -0.00001 0.00003 0.00002 1.92067 A2 1.92067 0.00000 0.00000 -0.00001 -0.00001 1.92066 A3 1.90049 0.00001 0.00000 0.00003 0.00003 1.90052 A4 1.92063 0.00000 0.00001 -0.00004 -0.00003 1.92060 A5 1.90051 0.00000 0.00000 -0.00002 -0.00001 1.90050 A6 1.90052 0.00000 0.00000 0.00001 0.00000 1.90052 A7 1.92066 0.00000 0.00000 0.00003 0.00002 1.92069 A8 1.92065 0.00000 0.00000 0.00003 0.00003 1.92068 A9 1.90049 0.00000 0.00001 -0.00006 -0.00005 1.90044 A10 1.92066 0.00000 -0.00001 0.00003 0.00002 1.92068 A11 1.90051 -0.00001 0.00000 -0.00001 -0.00001 1.90050 A12 1.90049 0.00000 0.00000 -0.00002 -0.00001 1.90048 A13 1.92066 0.00000 0.00000 0.00000 0.00000 1.92066 A14 1.92065 0.00000 0.00000 0.00002 0.00002 1.92067 A15 1.90050 0.00000 0.00001 -0.00004 -0.00003 1.90047 A16 1.92066 0.00000 0.00001 -0.00005 -0.00004 1.92062 A17 1.90052 0.00000 -0.00002 0.00008 0.00006 1.90058 A18 1.90048 0.00000 0.00001 -0.00002 -0.00001 1.90047 A19 1.92067 0.00000 0.00000 -0.00001 -0.00001 1.92066 A20 1.92065 0.00000 0.00001 -0.00003 -0.00002 1.92063 A21 1.90049 0.00000 0.00000 0.00000 0.00000 1.90050 A22 1.92065 0.00000 0.00000 0.00001 0.00000 1.92065 A23 1.90050 0.00000 0.00001 -0.00004 -0.00003 1.90047 A24 1.90052 0.00000 -0.00001 0.00006 0.00005 1.90057 A25 1.91062 0.00000 0.00001 -0.00001 0.00000 1.91061 A26 1.91063 0.00000 0.00000 0.00001 0.00001 1.91064 A27 1.91063 0.00000 -0.00001 0.00003 0.00002 1.91065 A28 1.91063 0.00000 0.00001 -0.00002 -0.00001 1.91062 A29 1.91063 0.00000 0.00000 -0.00001 -0.00001 1.91062 A30 1.91066 0.00000 -0.00001 0.00000 0.00000 1.91065 D1 3.14157 0.00000 0.00001 -0.00004 -0.00004 3.14153 D2 -1.04723 0.00000 0.00002 -0.00007 -0.00005 -1.04728 D3 1.04719 0.00000 0.00000 -0.00004 -0.00004 1.04715 D4 -1.04722 0.00000 -0.00001 0.00001 0.00000 -1.04723 D5 1.04716 0.00000 0.00000 -0.00002 -0.00001 1.04714 D6 3.14158 0.00000 -0.00001 0.00001 0.00000 3.14158 D7 1.04716 0.00000 0.00001 -0.00005 -0.00004 1.04711 D8 3.14154 0.00000 0.00002 -0.00008 -0.00006 3.14148 D9 -1.04723 0.00000 0.00000 -0.00004 -0.00004 -1.04727 D10 1.04717 0.00000 -0.00004 0.00026 0.00022 1.04739 D11 -1.04720 0.00000 -0.00004 0.00026 0.00022 -1.04699 D12 3.14156 0.00000 -0.00004 0.00027 0.00023 -3.14139 D13 3.14158 0.00000 -0.00004 0.00025 0.00021 -3.14140 D14 1.04720 0.00000 -0.00004 0.00025 0.00021 1.04741 D15 -1.04722 0.00000 -0.00004 0.00027 0.00023 -1.04700 D16 -1.04721 0.00000 -0.00004 0.00027 0.00022 -1.04698 D17 -3.14159 0.00000 -0.00005 0.00027 0.00022 -3.14137 D18 1.04717 0.00000 -0.00005 0.00029 0.00024 1.04741 D19 1.04714 0.00000 -0.00002 0.00014 0.00012 1.04726 D20 3.14152 0.00000 -0.00001 0.00012 0.00011 -3.14156 D21 -1.04726 0.00000 0.00000 0.00009 0.00009 -1.04717 D22 3.14155 0.00000 -0.00003 0.00017 0.00014 -3.14150 D23 -1.04726 0.00000 -0.00002 0.00015 0.00013 -1.04713 D24 1.04714 0.00000 -0.00001 0.00012 0.00011 1.04725 D25 -1.04723 0.00000 -0.00003 0.00015 0.00012 -1.04711 D26 1.04714 0.00000 -0.00001 0.00013 0.00011 1.04725 D27 3.14155 0.00000 -0.00001 0.00010 0.00009 -3.14155 D28 1.04708 0.00000 -0.00004 0.00019 0.00016 1.04724 D29 -1.04730 0.00000 -0.00005 0.00020 0.00016 -1.04714 D30 3.14148 0.00000 -0.00005 0.00023 0.00018 -3.14152 D31 3.14148 0.00000 -0.00003 0.00017 0.00013 -3.14157 D32 1.04711 0.00000 -0.00004 0.00017 0.00013 1.04724 D33 -1.04730 0.00000 -0.00005 0.00020 0.00016 -1.04714 D34 -1.04731 0.00000 -0.00004 0.00019 0.00015 -1.04716 D35 3.14150 0.00000 -0.00005 0.00020 0.00015 -3.14154 D36 1.04709 0.00000 -0.00005 0.00023 0.00017 1.04726 Item Value Threshold Converged? Maximum Force 0.000019 0.000015 NO RMS Force 0.000003 0.000010 YES Maximum Displacement 0.000412 0.000060 NO RMS Displacement 0.000112 0.000040 NO Predicted change in Energy=-8.542553D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.021419 0.531207 1.232425 2 1 0 -0.389817 1.557194 1.222800 3 1 0 -0.390116 0.010044 2.116119 4 1 0 1.068695 0.525489 1.222963 5 6 0 -0.021607 -1.603465 0.000074 6 1 0 -0.390473 -2.108071 0.893257 7 1 0 -0.390032 -2.108079 -0.893280 8 1 0 1.068496 -1.592513 0.000343 9 6 0 -2.034024 -0.180173 -0.000058 10 1 0 -2.386850 0.851317 -0.000150 11 1 0 -2.387084 -0.695950 -0.893250 12 1 0 -2.387024 -0.695776 0.893250 13 6 0 -0.021315 0.531116 -1.232467 14 1 0 1.068794 0.525417 -1.222878 15 1 0 -0.389965 0.009868 -2.116134 16 1 0 -0.389697 1.557113 -1.223004 17 7 0 -0.524593 -0.180314 -0.000009 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090166 0.000000 3 H 1.090166 1.786531 0.000000 4 H 1.090170 1.786526 1.786488 0.000000 5 C 2.464855 3.408871 2.686420 2.686384 0.000000 6 H 2.686451 3.680050 2.445772 3.028781 1.090167 7 H 3.408860 4.232260 3.680071 3.679952 1.090163 8 H 2.686285 3.679910 3.028572 2.445554 1.090159 9 C 2.464883 2.686492 2.686413 3.408900 2.464869 10 H 2.686443 2.445814 3.028742 3.680076 3.408860 11 H 3.408926 3.680136 3.680028 4.232337 2.686465 12 H 2.686375 3.028748 2.445655 3.679972 2.686421 13 C 2.464892 2.686441 3.408894 2.686501 2.464872 14 H 2.686468 3.028771 3.680072 2.445841 2.686396 15 H 3.408881 3.680041 4.232253 3.680098 2.686423 16 H 2.686492 2.445803 3.680103 3.028846 3.408909 17 N 1.509417 2.128935 2.128924 2.128940 1.509421 6 7 8 9 10 6 H 0.000000 7 H 1.786537 0.000000 8 H 1.786529 1.786526 0.000000 9 C 2.686272 2.686517 3.408861 0.000000 10 H 3.679901 3.680080 4.232225 1.090165 0.000000 11 H 3.028555 2.445880 3.680132 1.090170 1.786522 12 H 2.445566 3.028905 3.679952 1.090163 1.786522 13 C 3.408854 2.686327 2.686505 2.464906 2.686427 14 H 3.680047 3.028549 2.445792 3.408904 3.680047 15 H 3.679960 2.445623 3.028897 2.686415 3.028692 16 H 4.232273 3.679994 3.680088 2.686554 2.445841 17 N 2.128886 2.128924 2.128906 1.509430 2.128912 11 12 13 14 15 11 H 0.000000 12 H 1.786500 0.000000 13 C 2.686564 3.408888 0.000000 14 H 3.680148 4.232256 1.090166 0.000000 15 H 2.445835 3.680024 1.090170 1.786526 0.000000 16 H 3.028958 3.680130 1.090167 1.786502 1.786519 17 N 2.128998 2.128911 1.509428 2.128931 2.128915 16 17 16 H 0.000000 17 N 2.128982 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 -0.285220 -1.292227 0.726045 2 1 0 -0.194405 -1.121754 1.798963 3 1 0 -1.297157 -1.617331 0.483656 4 1 0 0.435799 -2.044162 0.404804 5 6 0 -0.122168 -0.221430 -1.488072 6 1 0 -1.135435 -0.554671 -1.713251 7 1 0 0.085704 0.716829 -2.002770 8 1 0 0.597497 -0.981794 -1.792004 9 6 0 -0.991843 1.051239 0.435351 10 1 0 -0.895559 1.203583 1.510516 11 1 0 -0.777536 1.979693 -0.094285 12 1 0 -1.998267 0.707855 0.195241 13 6 0 1.399234 0.462425 0.326665 14 1 0 2.107237 -0.303070 0.008529 15 1 0 1.595047 1.395452 -0.202096 16 1 0 1.477018 0.619297 1.402679 17 7 0 0.000006 0.000004 0.000011 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6174902 4.6174540 4.6173755 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 213.0901065686 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: "\\ic.ac.uk\homes\nl411\Desktop\Mini Project\nl_mlc1_opt_631g_dp_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.911014 -0.395105 -0.024633 0.115496 Ang= -48.71 deg. Keep R1 ints in memory in canonical form, NReq=43473520. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -214.181273857 A.U. after 7 cycles NFock= 7 Conv=0.12D-09 -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 0.000003514 0.000002047 0.000002395 2 1 -0.000000617 -0.000002012 0.000001984 3 1 -0.000001509 -0.000000698 -0.000003772 4 1 -0.000003217 0.000001966 -0.000006602 5 6 -0.000004352 0.000008374 0.000005383 6 1 0.000004347 -0.000003629 -0.000001971 7 1 -0.000001627 -0.000003054 -0.000001247 8 1 0.000003041 -0.000004559 -0.000001237 9 6 0.000002197 0.000005537 0.000001597 10 1 -0.000001538 -0.000002050 0.000002547 11 1 0.000007580 0.000002011 -0.000000625 12 1 -0.000003072 0.000001906 0.000000459 13 6 -0.000002515 -0.000004990 -0.000012886 14 1 -0.000000036 -0.000000956 0.000000863 15 1 0.000005245 0.000002484 0.000005099 16 1 -0.000004584 -0.000002173 0.000003173 17 7 -0.000002856 -0.000000204 0.000004841 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012886 RMS 0.000003852 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000012230 RMS 0.000003156 Search for a local minimum. Step number 12 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 6 7 8 9 10 11 12 DE= -1.09D-06 DEPred=-8.54D-10 R= 1.27D+03 TightC=F SS= 1.41D+00 RLast= 8.99D-04 DXNew= 8.4090D-02 2.6979D-03 Trust test= 1.27D+03 RLast= 8.99D-04 DXMaxT set to 5.00D-02 ITU= 1 -1 1 1 -1 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00207 0.00470 0.00576 0.00778 0.04345 Eigenvalues --- 0.04819 0.05280 0.05537 0.05591 0.05824 Eigenvalues --- 0.05836 0.05886 0.05915 0.05943 0.06845 Eigenvalues --- 0.13141 0.14184 0.14563 0.15096 0.15419 Eigenvalues --- 0.15857 0.16000 0.16000 0.16051 0.16533 Eigenvalues --- 0.17358 0.19399 0.20890 0.24347 0.29228 Eigenvalues --- 0.30945 0.33510 0.36286 0.36504 0.36932 Eigenvalues --- 0.37157 0.37214 0.37230 0.37230 0.37231 Eigenvalues --- 0.37531 0.38020 0.39193 0.45376 0.94304 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-1.99245784D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.15983 0.25448 0.30848 0.02187 0.25534 Iteration 1 RMS(Cart)= 0.00011471 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06011 0.00000 -0.00001 0.00001 0.00000 2.06012 R2 2.06012 0.00000 0.00000 -0.00001 -0.00001 2.06011 R3 2.06012 0.00000 -0.00001 0.00000 -0.00001 2.06012 R4 2.85238 0.00000 0.00000 0.00001 0.00001 2.85239 R5 2.06012 0.00000 -0.00001 0.00001 0.00000 2.06012 R6 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R7 2.06010 0.00000 0.00001 0.00000 0.00001 2.06011 R8 2.85239 0.00000 0.00000 0.00000 -0.00001 2.85239 R9 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R10 2.06012 0.00000 -0.00001 0.00000 -0.00001 2.06011 R11 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R12 2.85241 -0.00001 -0.00001 0.00000 -0.00002 2.85239 R13 2.06011 0.00000 0.00000 0.00001 0.00000 2.06012 R14 2.06012 -0.00001 0.00000 -0.00001 -0.00001 2.06011 R15 2.06012 0.00000 0.00000 0.00000 -0.00001 2.06011 R16 2.85241 0.00000 -0.00001 0.00000 -0.00001 2.85240 A1 1.92067 0.00000 -0.00003 0.00000 -0.00002 1.92065 A2 1.92066 0.00000 0.00001 -0.00002 -0.00001 1.92065 A3 1.90052 0.00000 -0.00003 0.00003 0.00001 1.90052 A4 1.92060 0.00001 0.00003 0.00003 0.00006 1.92066 A5 1.90050 0.00000 0.00002 -0.00003 -0.00001 1.90049 A6 1.90052 -0.00001 0.00000 -0.00001 -0.00002 1.90050 A7 1.92069 0.00000 -0.00002 -0.00002 -0.00004 1.92065 A8 1.92068 -0.00001 -0.00002 0.00000 -0.00002 1.92066 A9 1.90044 0.00001 0.00005 0.00000 0.00005 1.90050 A10 1.92068 0.00000 -0.00002 0.00000 -0.00002 1.92066 A11 1.90050 0.00000 0.00001 -0.00001 0.00000 1.90050 A12 1.90048 0.00001 0.00001 0.00003 0.00004 1.90052 A13 1.92066 0.00000 0.00000 -0.00001 -0.00001 1.92065 A14 1.92067 0.00000 -0.00002 0.00001 -0.00001 1.92066 A15 1.90047 0.00000 0.00003 0.00000 0.00003 1.90050 A16 1.92062 0.00000 0.00004 -0.00001 0.00003 1.92065 A17 1.90058 -0.00001 -0.00006 -0.00001 -0.00007 1.90051 A18 1.90047 0.00001 0.00001 0.00002 0.00003 1.90050 A19 1.92066 0.00000 0.00001 -0.00001 -0.00001 1.92066 A20 1.92063 0.00000 0.00002 0.00001 0.00003 1.92066 A21 1.90050 0.00000 0.00000 0.00001 0.00000 1.90050 A22 1.92065 0.00000 -0.00001 0.00001 0.00000 1.92065 A23 1.90047 0.00000 0.00003 -0.00001 0.00003 1.90050 A24 1.90057 -0.00001 -0.00005 -0.00001 -0.00006 1.90051 A25 1.91061 0.00000 0.00001 0.00002 0.00003 1.91065 A26 1.91064 0.00000 -0.00001 0.00000 -0.00001 1.91063 A27 1.91065 0.00000 -0.00002 0.00001 -0.00002 1.91063 A28 1.91062 0.00000 0.00002 0.00000 0.00001 1.91063 A29 1.91062 0.00000 0.00001 0.00000 0.00001 1.91063 A30 1.91065 0.00000 0.00000 -0.00003 -0.00003 1.91063 D1 3.14153 0.00000 0.00006 0.00001 0.00006 -3.14159 D2 -1.04728 0.00000 0.00007 0.00002 0.00009 -1.04719 D3 1.04715 0.00000 0.00005 -0.00001 0.00004 1.04720 D4 -1.04723 0.00000 0.00002 0.00002 0.00003 -1.04719 D5 1.04714 0.00000 0.00003 0.00003 0.00006 1.04721 D6 3.14158 0.00000 0.00001 0.00000 0.00001 3.14159 D7 1.04711 0.00000 0.00006 0.00002 0.00008 1.04720 D8 3.14148 0.00000 0.00008 0.00004 0.00012 -3.14159 D9 -1.04727 0.00000 0.00006 0.00001 0.00007 -1.04720 D10 1.04739 0.00000 -0.00022 0.00001 -0.00020 1.04719 D11 -1.04699 0.00000 -0.00022 0.00000 -0.00022 -1.04721 D12 -3.14139 0.00000 -0.00023 0.00003 -0.00020 3.14159 D13 -3.14140 0.00000 -0.00021 -0.00001 -0.00022 3.14157 D14 1.04741 0.00000 -0.00021 -0.00003 -0.00024 1.04717 D15 -1.04700 0.00000 -0.00022 0.00001 -0.00022 -1.04721 D16 -1.04698 0.00000 -0.00023 0.00000 -0.00023 -1.04721 D17 -3.14137 0.00000 -0.00023 -0.00002 -0.00025 3.14157 D18 1.04741 0.00000 -0.00024 0.00002 -0.00023 1.04719 D19 1.04726 0.00000 -0.00011 -0.00003 -0.00014 1.04712 D20 -3.14156 0.00000 -0.00010 0.00000 -0.00010 3.14153 D21 -1.04717 0.00000 -0.00008 -0.00002 -0.00010 -1.04727 D22 -3.14150 0.00000 -0.00014 -0.00004 -0.00018 3.14151 D23 -1.04713 0.00000 -0.00012 -0.00001 -0.00014 -1.04727 D24 1.04725 0.00000 -0.00010 -0.00003 -0.00014 1.04712 D25 -1.04711 0.00000 -0.00012 -0.00005 -0.00017 -1.04728 D26 1.04725 0.00000 -0.00011 -0.00002 -0.00013 1.04713 D27 -3.14155 0.00000 -0.00009 -0.00004 -0.00013 3.14151 D28 1.04724 0.00000 -0.00017 0.00007 -0.00010 1.04713 D29 -1.04714 0.00000 -0.00017 0.00004 -0.00013 -1.04727 D30 -3.14152 0.00000 -0.00020 0.00006 -0.00014 3.14152 D31 -3.14157 0.00000 -0.00015 0.00006 -0.00009 3.14153 D32 1.04724 0.00000 -0.00015 0.00003 -0.00012 1.04712 D33 -1.04714 0.00000 -0.00017 0.00004 -0.00013 -1.04727 D34 -1.04716 0.00000 -0.00017 0.00006 -0.00010 -1.04727 D35 -3.14154 0.00000 -0.00017 0.00003 -0.00014 3.14151 D36 1.04726 0.00000 -0.00019 0.00005 -0.00014 1.04712 Item Value Threshold Converged? Maximum Force 0.000012 0.000015 YES RMS Force 0.000003 0.000010 YES Maximum Displacement 0.000415 0.000060 NO RMS Displacement 0.000115 0.000040 NO Predicted change in Energy=-3.433835D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.021422 0.531223 1.232430 2 1 0 -0.389869 1.557193 1.222813 3 1 0 -0.390106 0.010059 2.116124 4 1 0 1.068688 0.525571 1.222921 5 6 0 -0.021623 -1.603487 0.000089 6 1 0 -0.390301 -2.108073 0.893360 7 1 0 -0.390242 -2.108159 -0.893154 8 1 0 1.068485 -1.592593 0.000123 9 6 0 -2.034006 -0.180143 -0.000071 10 1 0 -2.386831 0.851348 -0.000063 11 1 0 -2.386991 -0.695792 -0.893362 12 1 0 -2.387072 -0.695849 0.893153 13 6 0 -0.021303 0.531098 -1.232447 14 1 0 1.068806 0.525507 -1.222796 15 1 0 -0.389843 0.009807 -2.116129 16 1 0 -0.389816 1.557043 -1.222993 17 7 0 -0.524584 -0.180331 0.000003 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090166 0.000000 3 H 1.090163 1.786513 0.000000 4 H 1.090166 1.786515 1.786517 0.000000 5 C 2.464883 3.408894 2.686431 2.686444 0.000000 6 H 2.686432 3.680043 2.445737 3.028752 1.090167 7 H 3.408881 4.232272 3.680027 3.680052 1.090164 8 H 2.686460 3.680071 3.028768 2.445782 1.090162 9 C 2.464872 2.686442 2.686422 3.408879 2.464871 10 H 2.686388 2.445710 3.028683 3.680005 3.408874 11 H 3.408881 3.680032 3.680051 4.232269 2.686471 12 H 2.686469 3.028811 2.445779 3.680067 2.686395 13 C 2.464877 2.686451 3.408875 2.686438 2.464872 14 H 2.686404 3.028715 3.680013 2.445718 2.686465 15 H 3.408879 3.680073 4.232253 3.680025 2.686388 16 H 2.686470 2.445806 3.680062 3.028806 3.408877 17 N 1.509422 2.128944 2.128919 2.128930 1.509418 6 7 8 9 10 6 H 0.000000 7 H 1.786514 0.000000 8 H 1.786518 1.786516 0.000000 9 C 2.686428 2.686410 3.408880 0.000000 10 H 3.680015 3.680035 4.232264 1.090165 0.000000 11 H 3.028808 2.445769 3.680065 1.090165 1.786512 12 H 2.445705 3.028670 3.680017 1.090164 1.786520 13 C 3.408876 2.686431 2.686434 2.464870 2.686457 14 H 3.680061 3.028809 2.445788 3.408877 3.680038 15 H 3.680005 2.445700 3.028685 2.686457 3.028843 16 H 4.232260 3.680013 3.680063 2.686394 2.445737 17 N 2.128921 2.128920 2.128932 1.509421 2.128926 11 12 13 14 15 11 H 0.000000 12 H 1.786515 0.000000 13 C 2.686394 3.408876 0.000000 14 H 3.680031 4.232262 1.090167 0.000000 15 H 2.445737 3.680034 1.090165 1.786519 0.000000 16 H 3.028635 3.680031 1.090163 1.786518 1.786514 17 N 2.128934 2.128928 1.509423 2.128929 2.128926 16 17 16 H 0.000000 17 N 2.128932 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 1.381673 -0.269376 -0.544775 2 1 0 2.107518 0.298985 0.037098 3 1 0 1.591092 -1.336185 -0.464053 4 1 0 1.415667 0.040095 -1.589541 5 6 0 -1.016237 -0.781298 -0.796988 6 1 0 -0.788191 -1.844135 -0.714312 7 1 0 -2.009762 -0.580003 -0.395930 8 1 0 -0.963664 -0.467854 -1.839793 9 6 0 -0.061688 -0.424094 1.447301 10 1 0 0.675400 0.145426 2.013700 11 1 0 -1.062601 -0.225487 1.830949 12 1 0 0.158864 -1.489719 1.512557 13 6 0 -0.303747 1.474771 -0.105537 14 1 0 -0.256608 1.770724 -1.153703 15 1 0 -1.302838 1.658549 0.290066 16 1 0 0.435117 2.029602 0.472994 17 7 0 0.000000 -0.000003 -0.000005 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6174707 4.6174499 4.6174449 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 213.0904384388 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: "\\ic.ac.uk\homes\nl411\Desktop\Mini Project\nl_mlc1_opt_631g_dp_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.611746 -0.146492 -0.500401 -0.594900 Ang=-104.57 deg. Keep R1 ints in memory in canonical form, NReq=43473520. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -214.181275332 A.U. after 7 cycles NFock= 7 Conv=0.11D-09 -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 0.000001022 -0.000000158 0.000006071 2 1 -0.000001545 -0.000001308 -0.000001401 3 1 -0.000003908 -0.000001112 0.000000897 4 1 -0.000000831 0.000000337 -0.000009394 5 6 -0.000002445 -0.000001576 0.000003452 6 1 0.000000648 0.000001449 -0.000000966 7 1 -0.000001330 -0.000000795 0.000000050 8 1 0.000002466 0.000000712 0.000000274 9 6 -0.000011753 -0.000002748 -0.000001762 10 1 -0.000000596 -0.000000431 -0.000000456 11 1 0.000003442 0.000000017 -0.000000460 12 1 0.000004679 0.000000613 0.000004505 13 6 0.000003716 0.000001672 0.000000083 14 1 -0.000003094 -0.000000863 0.000003386 15 1 -0.000002211 -0.000000241 0.000000056 16 1 -0.000001702 -0.000001251 0.000000361 17 7 0.000013443 0.000005683 -0.000004695 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013443 RMS 0.000003626 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000010877 RMS 0.000002474 Search for a local minimum. Step number 13 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 6 7 8 9 10 11 12 13 DE= -1.48D-06 DEPred=-3.43D-09 R= 4.30D+02 TightC=F SS= 1.41D+00 RLast= 9.09D-04 DXNew= 8.4090D-02 2.7257D-03 Trust test= 4.30D+02 RLast= 9.09D-04 DXMaxT set to 5.00D-02 ITU= 1 1 -1 1 1 -1 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00166 0.00400 0.00560 0.00881 0.02642 Eigenvalues --- 0.04441 0.05221 0.05564 0.05747 0.05789 Eigenvalues --- 0.05850 0.05897 0.05961 0.06599 0.07165 Eigenvalues --- 0.11077 0.12788 0.14475 0.15277 0.15571 Eigenvalues --- 0.15961 0.16000 0.16101 0.16381 0.17065 Eigenvalues --- 0.18482 0.19854 0.24205 0.29045 0.29425 Eigenvalues --- 0.33635 0.35857 0.36427 0.36541 0.37089 Eigenvalues --- 0.37224 0.37230 0.37230 0.37334 0.37582 Eigenvalues --- 0.38556 0.41307 0.48828 0.62553 1.14076 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-8.35194196D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.73901 -0.03309 0.36005 0.20544 -0.27141 Iteration 1 RMS(Cart)= 0.00005916 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06012 0.00000 0.00000 0.00001 0.00001 2.06012 R2 2.06011 0.00000 0.00000 -0.00001 -0.00001 2.06010 R3 2.06012 0.00000 0.00000 0.00000 0.00000 2.06011 R4 2.85239 -0.00001 0.00000 0.00000 0.00000 2.85240 R5 2.06012 0.00000 0.00000 0.00001 0.00001 2.06012 R6 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R7 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R8 2.85239 0.00000 0.00001 -0.00001 0.00000 2.85238 R9 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R10 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R11 2.06011 0.00000 0.00000 0.00001 0.00001 2.06012 R12 2.85239 0.00000 0.00000 0.00001 0.00001 2.85240 R13 2.06012 0.00000 0.00000 0.00001 0.00000 2.06012 R14 2.06011 0.00000 0.00000 -0.00001 -0.00001 2.06011 R15 2.06011 0.00000 0.00000 -0.00001 -0.00001 2.06010 R16 2.85240 0.00000 0.00000 0.00000 0.00000 2.85239 A1 1.92065 0.00000 0.00000 0.00001 0.00001 1.92066 A2 1.92065 0.00000 0.00001 -0.00004 -0.00003 1.92062 A3 1.90052 0.00000 0.00000 0.00004 0.00003 1.90056 A4 1.92066 0.00001 -0.00001 0.00008 0.00007 1.92073 A5 1.90049 0.00000 0.00001 -0.00002 -0.00002 1.90047 A6 1.90050 -0.00001 0.00000 -0.00007 -0.00007 1.90043 A7 1.92065 0.00000 0.00000 -0.00003 -0.00003 1.92062 A8 1.92066 0.00000 0.00000 0.00000 0.00000 1.92066 A9 1.90050 0.00000 0.00000 -0.00001 -0.00001 1.90049 A10 1.92066 0.00000 0.00000 0.00002 0.00002 1.92067 A11 1.90050 0.00000 0.00000 -0.00001 -0.00001 1.90049 A12 1.90052 0.00000 -0.00001 0.00004 0.00003 1.90054 A13 1.92065 0.00000 0.00000 0.00000 0.00000 1.92064 A14 1.92066 0.00000 0.00001 0.00001 0.00002 1.92068 A15 1.90050 0.00000 0.00000 0.00000 0.00000 1.90050 A16 1.92065 0.00001 0.00001 0.00001 0.00001 1.92066 A17 1.90051 0.00000 0.00000 -0.00003 -0.00002 1.90049 A18 1.90050 -0.00001 -0.00002 0.00001 -0.00001 1.90049 A19 1.92066 0.00000 0.00000 0.00000 0.00000 1.92066 A20 1.92066 0.00000 0.00000 0.00001 0.00001 1.92067 A21 1.90050 -0.00001 0.00000 -0.00001 -0.00001 1.90049 A22 1.92065 0.00000 0.00000 0.00002 0.00002 1.92067 A23 1.90050 0.00000 0.00000 -0.00001 -0.00001 1.90049 A24 1.90051 0.00000 0.00000 -0.00001 -0.00001 1.90050 A25 1.91065 0.00000 -0.00001 0.00002 0.00002 1.91066 A26 1.91063 0.00000 0.00000 0.00001 0.00001 1.91064 A27 1.91063 0.00000 0.00000 -0.00001 -0.00001 1.91063 A28 1.91063 0.00000 0.00000 -0.00001 -0.00002 1.91062 A29 1.91063 0.00000 0.00000 0.00001 0.00001 1.91065 A30 1.91063 0.00000 0.00001 -0.00003 -0.00002 1.91061 D1 -3.14159 0.00000 0.00004 0.00006 0.00010 -3.14149 D2 -1.04719 0.00000 0.00004 0.00006 0.00010 -1.04709 D3 1.04720 0.00000 0.00005 0.00003 0.00008 1.04727 D4 -1.04719 0.00000 0.00005 0.00008 0.00012 -1.04707 D5 1.04721 0.00000 0.00004 0.00008 0.00012 1.04732 D6 3.14159 0.00000 0.00005 0.00005 0.00010 -3.14149 D7 1.04720 0.00000 0.00004 0.00012 0.00016 1.04736 D8 -3.14159 0.00000 0.00003 0.00012 0.00015 -3.14143 D9 -1.04720 0.00000 0.00005 0.00009 0.00013 -1.04707 D10 1.04719 0.00000 -0.00002 0.00010 0.00008 1.04727 D11 -1.04721 0.00000 -0.00001 0.00009 0.00008 -1.04713 D12 3.14159 0.00000 -0.00002 0.00012 0.00010 -3.14150 D13 3.14157 0.00000 -0.00001 0.00005 0.00004 -3.14158 D14 1.04717 0.00000 -0.00001 0.00004 0.00003 1.04720 D15 -1.04721 0.00000 -0.00002 0.00007 0.00005 -1.04717 D16 -1.04721 0.00000 -0.00001 0.00008 0.00007 -1.04715 D17 3.14157 0.00000 -0.00001 0.00007 0.00006 -3.14155 D18 1.04719 0.00000 -0.00002 0.00010 0.00008 1.04727 D19 1.04712 0.00000 -0.00001 0.00001 0.00000 1.04712 D20 3.14153 0.00000 -0.00002 0.00003 0.00001 3.14154 D21 -1.04727 0.00000 -0.00002 0.00003 0.00001 -1.04726 D22 3.14151 0.00000 0.00000 -0.00001 -0.00002 3.14149 D23 -1.04727 0.00000 -0.00001 0.00001 0.00000 -1.04727 D24 1.04712 0.00000 -0.00001 0.00001 0.00000 1.04711 D25 -1.04728 0.00000 -0.00001 -0.00002 -0.00002 -1.04731 D26 1.04713 0.00000 -0.00002 0.00001 -0.00001 1.04712 D27 3.14151 0.00000 -0.00001 0.00000 -0.00001 3.14150 D28 1.04713 0.00000 -0.00003 0.00007 0.00005 1.04718 D29 -1.04727 0.00000 -0.00002 0.00004 0.00002 -1.04725 D30 3.14152 0.00000 -0.00002 0.00006 0.00004 3.14156 D31 3.14153 0.00000 -0.00002 0.00006 0.00004 3.14156 D32 1.04712 0.00000 -0.00001 0.00002 0.00001 1.04713 D33 -1.04727 0.00000 -0.00002 0.00005 0.00003 -1.04724 D34 -1.04727 0.00000 -0.00002 0.00007 0.00004 -1.04722 D35 3.14151 0.00000 -0.00001 0.00003 0.00002 3.14153 D36 1.04712 0.00000 -0.00002 0.00005 0.00004 1.04716 Item Value Threshold Converged? Maximum Force 0.000011 0.000015 YES RMS Force 0.000002 0.000010 YES Maximum Displacement 0.000261 0.000060 NO RMS Displacement 0.000059 0.000040 NO Predicted change in Energy=-1.070209D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.021416 0.531240 1.232433 2 1 0 -0.389928 1.557194 1.222883 3 1 0 -0.390013 0.010008 2.116118 4 1 0 1.068691 0.525684 1.222783 5 6 0 -0.021632 -1.603491 0.000102 6 1 0 -0.390397 -2.108089 0.893334 7 1 0 -0.390230 -2.108142 -0.893160 8 1 0 1.068476 -1.592644 0.000209 9 6 0 -2.034000 -0.180145 -0.000080 10 1 0 -2.386829 0.851343 -0.000087 11 1 0 -2.386948 -0.695795 -0.893383 12 1 0 -2.387064 -0.695863 0.893141 13 6 0 -0.021303 0.531103 -1.232439 14 1 0 1.068807 0.525482 -1.222804 15 1 0 -0.389871 0.009818 -2.116109 16 1 0 -0.389801 1.557049 -1.222955 17 7 0 -0.524574 -0.180329 0.000013 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090171 0.000000 3 H 1.090159 1.786520 0.000000 4 H 1.090164 1.786499 1.786558 0.000000 5 C 2.464897 3.408924 2.686374 2.686474 0.000000 6 H 2.686483 3.680068 2.445717 3.028900 1.090170 7 H 3.408887 4.232296 3.679989 3.680043 1.090163 8 H 2.686471 3.680129 3.028656 2.445813 1.090163 9 C 2.464883 2.686439 2.686474 3.408853 2.464860 10 H 2.686401 2.445710 3.028770 3.679958 3.408866 11 H 3.408878 3.680032 3.680082 4.232212 2.686437 12 H 2.686484 3.028787 2.445842 3.680094 2.686368 13 C 2.464872 2.686514 3.408860 2.686305 2.464883 14 H 2.686411 3.028815 3.679982 2.445587 2.686463 15 H 3.408867 3.680114 4.232228 3.679908 2.686395 16 H 2.686433 2.445838 3.680047 3.028621 3.408875 17 N 1.509423 2.128973 2.128905 2.128877 1.509417 6 7 8 9 10 6 H 0.000000 7 H 1.786495 0.000000 8 H 1.786524 1.786526 0.000000 9 C 2.686371 2.686400 3.408887 0.000000 10 H 3.679970 3.680019 4.232282 1.090163 0.000000 11 H 3.028721 2.445732 3.680055 1.090165 1.786509 12 H 2.445621 3.028655 3.679987 1.090167 1.786535 13 C 3.408882 2.686416 2.686511 2.464859 2.686439 14 H 3.680083 3.028768 2.445858 3.408867 3.680033 15 H 3.679984 2.445682 3.028774 2.686415 3.028788 16 H 4.232247 3.679999 3.680119 2.686384 2.445720 17 N 2.128916 2.128913 2.128953 1.509426 2.128930 11 12 13 14 15 11 H 0.000000 12 H 1.786524 0.000000 13 C 2.686356 3.408865 0.000000 14 H 3.679984 4.232252 1.090168 0.000000 15 H 2.445663 3.679994 1.090162 1.786518 0.000000 16 H 3.028617 3.680019 1.090159 1.786524 1.786519 17 N 2.128920 2.128926 1.509422 2.128923 2.128914 16 17 16 H 0.000000 17 N 2.128920 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 1.086717 -0.997083 0.321344 2 1 0 1.916365 -0.473894 0.797189 3 1 0 0.684366 -1.752146 0.996948 4 1 0 1.421745 -1.464620 -0.604735 5 6 0 -1.156340 -0.711239 -0.659832 6 1 0 -1.541277 -1.468410 0.023533 7 1 0 -1.934973 0.016978 -0.887615 8 1 0 -0.804013 -1.181212 -1.578225 9 6 0 -0.473796 0.655953 1.274194 10 1 0 0.367991 1.166310 1.742582 11 1 0 -1.257681 1.373598 1.031361 12 1 0 -0.864076 -0.111879 1.942460 13 6 0 0.543428 1.052374 -0.935701 14 1 0 0.882648 0.568777 -1.851959 15 1 0 -0.248441 1.766845 -1.161368 16 1 0 1.377270 1.559727 -0.450162 17 7 0 0.000003 -0.000015 -0.000007 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6175153 4.6174487 4.6174178 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 213.0905536416 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: "\\ic.ac.uk\homes\nl411\Desktop\Mini Project\nl_mlc1_opt_631g_dp_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.905829 0.312504 0.157506 0.238763 Ang= 50.13 deg. Keep R1 ints in memory in canonical form, NReq=43473520. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -214.181273615 A.U. after 6 cycles NFock= 6 Conv=0.50D-09 -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 0.000006190 -0.000003530 -0.000001815 2 1 -0.000005414 -0.000005119 -0.000004033 3 1 0.000001139 0.000003987 0.000001485 4 1 -0.000000744 -0.000001061 0.000013568 5 6 -0.000006586 -0.000003916 0.000009340 6 1 0.000003865 -0.000005595 -0.000001687 7 1 0.000002776 -0.000004324 -0.000000598 8 1 0.000002928 0.000000519 -0.000000045 9 6 0.000004728 -0.000001213 0.000004821 10 1 0.000001668 -0.000003004 -0.000000102 11 1 -0.000001625 -0.000002503 -0.000002557 12 1 -0.000000217 0.000004604 -0.000003864 13 6 0.000011530 -0.000012821 -0.000001801 14 1 -0.000003973 0.000001357 0.000004049 15 1 -0.000002380 -0.000000047 0.000005371 16 1 -0.000000915 0.000003654 -0.000000789 17 7 -0.000012971 0.000029010 -0.000021343 ------------------------------------------------------------------- Cartesian Forces: Max 0.000029010 RMS 0.000007031 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000016538 RMS 0.000004216 Search for a local minimum. Step number 14 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 6 7 8 9 10 11 12 13 14 DE= 1.72D-06 DEPred=-1.07D-09 R=-1.60D+03 Trust test=-1.60D+03 RLast= 4.50D-04 DXMaxT set to 5.00D-02 ITU= -1 1 1 -1 1 1 -1 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00189 0.00245 0.00494 0.00846 0.03515 Eigenvalues --- 0.04548 0.05255 0.05606 0.05798 0.05812 Eigenvalues --- 0.05853 0.05949 0.06073 0.06668 0.07677 Eigenvalues --- 0.13248 0.13823 0.14774 0.15603 0.15853 Eigenvalues --- 0.15999 0.16083 0.16450 0.16948 0.17696 Eigenvalues --- 0.19470 0.22406 0.24229 0.29769 0.32076 Eigenvalues --- 0.34208 0.35600 0.36505 0.36623 0.37191 Eigenvalues --- 0.37217 0.37230 0.37259 0.37401 0.38711 Eigenvalues --- 0.41258 0.43115 0.48157 0.54488 1.08174 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-2.14812788D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.28205 0.24102 0.07216 0.14547 0.25930 Iteration 1 RMS(Cart)= 0.00005942 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06012 0.00000 -0.00001 0.00000 -0.00001 2.06012 R2 2.06010 0.00000 0.00001 -0.00001 0.00000 2.06011 R3 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R4 2.85240 0.00001 -0.00001 0.00001 0.00000 2.85240 R5 2.06012 0.00000 -0.00001 0.00000 -0.00001 2.06012 R6 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R7 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R8 2.85238 0.00001 0.00000 0.00000 0.00001 2.85239 R9 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R10 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R11 2.06012 0.00000 -0.00001 0.00000 0.00000 2.06011 R12 2.85240 0.00000 0.00000 0.00000 0.00000 2.85240 R13 2.06012 0.00000 0.00000 0.00000 -0.00001 2.06011 R14 2.06011 0.00000 0.00001 -0.00001 0.00000 2.06011 R15 2.06010 0.00000 0.00001 0.00000 0.00001 2.06011 R16 2.85239 -0.00001 0.00000 -0.00001 -0.00001 2.85239 A1 1.92066 0.00000 -0.00001 -0.00001 -0.00001 1.92065 A2 1.92062 0.00000 0.00003 -0.00001 0.00003 1.92064 A3 1.90056 -0.00001 -0.00004 0.00000 -0.00004 1.90052 A4 1.92073 -0.00001 -0.00007 0.00003 -0.00004 1.92069 A5 1.90047 0.00000 0.00002 -0.00001 0.00002 1.90049 A6 1.90043 0.00002 0.00006 -0.00001 0.00005 1.90048 A7 1.92062 -0.00001 0.00003 -0.00002 0.00001 1.92063 A8 1.92066 0.00000 0.00000 0.00000 0.00000 1.92066 A9 1.90049 0.00001 0.00000 0.00002 0.00002 1.90051 A10 1.92067 0.00000 -0.00001 0.00000 -0.00001 1.92066 A11 1.90049 0.00000 0.00001 0.00000 0.00001 1.90050 A12 1.90054 0.00000 -0.00003 0.00001 -0.00003 1.90052 A13 1.92064 0.00000 0.00001 0.00000 0.00001 1.92065 A14 1.92068 0.00000 -0.00002 0.00000 -0.00002 1.92067 A15 1.90050 0.00000 0.00000 0.00000 0.00000 1.90050 A16 1.92066 0.00000 0.00000 0.00001 0.00000 1.92067 A17 1.90049 0.00000 0.00002 -0.00002 0.00001 1.90049 A18 1.90049 0.00000 0.00000 0.00000 0.00000 1.90049 A19 1.92066 0.00001 0.00000 0.00001 0.00002 1.92067 A20 1.92067 0.00000 -0.00001 0.00001 -0.00001 1.92066 A21 1.90049 0.00000 0.00000 0.00000 0.00000 1.90049 A22 1.92067 0.00000 -0.00002 0.00001 -0.00001 1.92066 A23 1.90049 -0.00001 0.00001 -0.00001 0.00000 1.90048 A24 1.90050 0.00000 0.00002 -0.00001 0.00001 1.90050 A25 1.91066 0.00000 -0.00002 0.00001 -0.00001 1.91065 A26 1.91064 0.00000 -0.00001 -0.00001 -0.00001 1.91063 A27 1.91063 0.00000 0.00000 0.00000 0.00001 1.91064 A28 1.91062 0.00000 0.00001 0.00000 0.00001 1.91063 A29 1.91065 0.00000 -0.00001 0.00000 -0.00001 1.91064 A30 1.91061 0.00000 0.00003 -0.00001 0.00002 1.91063 D1 -3.14149 0.00000 -0.00008 -0.00003 -0.00011 3.14159 D2 -1.04709 0.00000 -0.00008 -0.00003 -0.00012 -1.04721 D3 1.04727 0.00000 -0.00005 -0.00005 -0.00010 1.04718 D4 -1.04707 0.00000 -0.00010 -0.00005 -0.00014 -1.04721 D5 1.04732 0.00000 -0.00010 -0.00005 -0.00015 1.04718 D6 -3.14149 0.00000 -0.00007 -0.00006 -0.00013 3.14156 D7 1.04736 0.00000 -0.00013 -0.00002 -0.00015 1.04721 D8 -3.14143 0.00000 -0.00013 -0.00002 -0.00015 -3.14159 D9 -1.04707 0.00000 -0.00010 -0.00003 -0.00013 -1.04720 D10 1.04727 0.00000 -0.00007 0.00002 -0.00004 1.04723 D11 -1.04713 0.00000 -0.00005 0.00002 -0.00003 -1.04716 D12 -3.14150 0.00000 -0.00008 0.00003 -0.00005 -3.14155 D13 -3.14158 0.00000 -0.00002 0.00001 -0.00001 -3.14159 D14 1.04720 0.00000 0.00000 0.00001 0.00001 1.04720 D15 -1.04717 0.00000 -0.00003 0.00002 -0.00002 -1.04718 D16 -1.04715 0.00000 -0.00004 0.00001 -0.00004 -1.04718 D17 -3.14155 0.00000 -0.00003 0.00001 -0.00002 -3.14157 D18 1.04727 0.00000 -0.00006 0.00002 -0.00004 1.04722 D19 1.04712 0.00000 0.00003 0.00002 0.00005 1.04717 D20 3.14154 0.00000 0.00000 0.00003 0.00003 3.14157 D21 -1.04726 0.00000 0.00001 0.00003 0.00004 -1.04722 D22 3.14149 0.00000 0.00005 0.00002 0.00006 3.14155 D23 -1.04727 0.00000 0.00002 0.00002 0.00004 -1.04723 D24 1.04711 0.00000 0.00003 0.00002 0.00005 1.04716 D25 -1.04731 0.00000 0.00005 0.00002 0.00007 -1.04723 D26 1.04712 0.00000 0.00003 0.00002 0.00005 1.04717 D27 3.14150 0.00000 0.00004 0.00002 0.00006 3.14156 D28 1.04718 0.00000 -0.00006 0.00000 -0.00006 1.04712 D29 -1.04725 0.00000 -0.00003 -0.00001 -0.00004 -1.04729 D30 3.14156 0.00000 -0.00005 -0.00001 -0.00006 3.14150 D31 3.14156 0.00000 -0.00005 0.00001 -0.00004 3.14152 D32 1.04713 0.00000 -0.00001 -0.00001 -0.00002 1.04710 D33 -1.04724 0.00000 -0.00004 0.00000 -0.00004 -1.04728 D34 -1.04722 0.00000 -0.00005 0.00000 -0.00005 -1.04728 D35 3.14153 0.00000 -0.00002 -0.00002 -0.00004 3.14149 D36 1.04716 0.00000 -0.00004 -0.00001 -0.00005 1.04710 Item Value Threshold Converged? Maximum Force 0.000017 0.000015 NO RMS Force 0.000004 0.000010 YES Maximum Displacement 0.000232 0.000060 NO RMS Displacement 0.000059 0.000040 NO Predicted change in Energy=-1.929177D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.021417 0.531221 1.232433 2 1 0 -0.389855 1.557197 1.222806 3 1 0 -0.390121 0.010070 2.116124 4 1 0 1.068691 0.525562 1.222902 5 6 0 -0.021625 -1.603488 0.000082 6 1 0 -0.390336 -2.108100 0.893325 7 1 0 -0.390224 -2.108149 -0.893177 8 1 0 1.068485 -1.592601 0.000150 9 6 0 -2.034004 -0.180143 -0.000066 10 1 0 -2.386831 0.851346 -0.000099 11 1 0 -2.386977 -0.695829 -0.893341 12 1 0 -2.387053 -0.695814 0.893185 13 6 0 -0.021305 0.531106 -1.232444 14 1 0 1.068803 0.525525 -1.222779 15 1 0 -0.389847 0.009803 -2.116116 16 1 0 -0.389835 1.557045 -1.222986 17 7 0 -0.524580 -0.180328 0.000001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090167 0.000000 3 H 1.090162 1.786510 0.000000 4 H 1.090165 1.786513 1.786536 0.000000 5 C 2.464888 3.408896 2.686446 2.686435 0.000000 6 H 2.686468 3.680076 2.445789 3.028788 1.090167 7 H 3.408887 4.232273 3.680046 3.680035 1.090164 8 H 2.686452 3.680063 3.028767 2.445759 1.090164 9 C 2.464873 2.686446 2.686409 3.408870 2.464870 10 H 2.686410 2.445738 3.028695 3.680014 3.408872 11 H 3.408877 3.680040 3.680028 4.232248 2.686436 12 H 2.686436 3.028780 2.445729 3.680033 2.686402 13 C 2.464877 2.686437 3.408873 2.686420 2.464876 14 H 2.686387 3.028682 3.680004 2.445682 2.686470 15 H 3.408870 3.680057 4.232240 3.679998 2.686371 16 H 2.686471 2.445792 3.680053 3.028800 3.408877 17 N 1.509425 2.128942 2.128922 2.128915 1.509420 6 7 8 9 10 6 H 0.000000 7 H 1.786502 0.000000 8 H 1.786521 1.786520 0.000000 9 C 2.686413 2.686423 3.408882 0.000000 10 H 3.680016 3.680032 4.232267 1.090163 0.000000 11 H 3.028739 2.445745 3.680047 1.090166 1.786513 12 H 2.445696 3.028713 3.680011 1.090165 1.786522 13 C 3.408883 2.686423 2.686458 2.464871 2.686437 14 H 3.680077 3.028801 2.445815 3.408872 3.680016 15 H 3.679979 2.445670 3.028698 2.686447 3.028806 16 H 4.232264 3.680002 3.680085 2.686382 2.445702 17 N 2.128933 2.128922 2.128936 1.509425 2.128927 11 12 13 14 15 11 H 0.000000 12 H 1.786526 0.000000 13 C 2.686404 3.408871 0.000000 14 H 3.680034 4.232247 1.090165 0.000000 15 H 2.445736 3.680030 1.090162 1.786527 0.000000 16 H 3.028644 3.680005 1.090163 1.786521 1.786515 17 N 2.128926 2.128923 1.509419 2.128917 2.128909 16 17 16 H 0.000000 17 N 2.128924 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 1.174538 -0.623567 -0.714140 2 1 0 2.077263 -0.448123 -0.128675 3 1 0 0.997571 -1.694421 -0.816151 4 1 0 1.272722 -0.165573 -1.698549 5 6 0 -1.258071 -0.235374 -0.800135 6 1 0 -1.416190 -1.309242 -0.901472 7 1 0 -2.099586 0.218415 -0.276315 8 1 0 -1.141013 0.219571 -1.783893 9 6 0 -0.148054 -0.625205 1.365847 10 1 0 0.764939 -0.449779 1.935166 11 1 0 -0.998170 -0.168366 1.872860 12 1 0 -0.314793 -1.696039 1.247654 13 6 0 0.231592 1.484144 0.148430 14 1 0 0.337191 1.925748 -0.842678 15 1 0 -0.621539 1.924571 0.664808 16 1 0 1.141576 1.643219 0.727291 17 7 0 0.000000 0.000003 -0.000008 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6174824 4.6174495 4.6174386 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 213.0904834088 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: "\\ic.ac.uk\homes\nl411\Desktop\Mini Project\nl_mlc1_opt_631g_dp_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.898322 -0.418087 -0.111720 -0.075763 Ang= -52.12 deg. Keep R1 ints in memory in canonical form, NReq=43473520. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -214.181273601 A.U. after 6 cycles NFock= 6 Conv=0.50D-09 -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 -0.000002007 -0.000000792 -0.000004494 2 1 -0.000000314 -0.000002503 -0.000002148 3 1 0.000003574 -0.000001770 0.000003735 4 1 -0.000000811 0.000001025 0.000004981 5 6 -0.000003490 -0.000001713 0.000002780 6 1 -0.000000743 0.000002574 -0.000000856 7 1 0.000004076 0.000000121 0.000000829 8 1 0.000001112 -0.000000150 -0.000003529 9 6 0.000002445 -0.000001294 -0.000000920 10 1 0.000001154 0.000000332 -0.000002423 11 1 -0.000002536 -0.000001206 0.000002444 12 1 0.000000545 0.000002571 -0.000001067 13 6 0.000003610 -0.000002352 0.000001989 14 1 -0.000001715 -0.000002050 -0.000000804 15 1 0.000001278 0.000002901 -0.000002355 16 1 0.000001308 0.000003858 -0.000001164 17 7 -0.000007486 0.000000449 0.000003003 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007486 RMS 0.000002508 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000006518 RMS 0.000002073 Search for a local minimum. Step number 15 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 6 7 8 9 10 11 12 13 14 15 DE= 1.43D-08 DEPred=-1.93D-09 R=-7.44D+00 Trust test=-7.44D+00 RLast= 4.70D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 1 1 -1 1 1 -1 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00108 0.00210 0.00420 0.00915 0.02932 Eigenvalues --- 0.04255 0.05312 0.05635 0.05697 0.05832 Eigenvalues --- 0.05843 0.05991 0.06412 0.06707 0.07063 Eigenvalues --- 0.10005 0.13798 0.14118 0.14825 0.15317 Eigenvalues --- 0.15996 0.16085 0.16287 0.17183 0.19515 Eigenvalues --- 0.20222 0.21067 0.25454 0.26219 0.29664 Eigenvalues --- 0.32656 0.35207 0.36616 0.36641 0.37093 Eigenvalues --- 0.37186 0.37223 0.37231 0.37572 0.37979 Eigenvalues --- 0.40537 0.42554 0.47815 0.70207 1.27790 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-9.06494840D-10. DidBck=T Rises=F RFO-DIIS coefs: -0.01426 0.21784 0.20457 0.15153 0.44031 Iteration 1 RMS(Cart)= 0.00002807 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06012 0.00000 0.00000 0.00000 -0.00001 2.06011 R2 2.06011 0.00000 0.00001 -0.00001 0.00000 2.06011 R3 2.06011 0.00000 0.00000 -0.00001 0.00000 2.06011 R4 2.85240 0.00000 -0.00001 0.00000 -0.00001 2.85239 R5 2.06012 0.00000 0.00000 0.00000 -0.00001 2.06011 R6 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R7 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R8 2.85239 0.00000 0.00000 -0.00001 -0.00001 2.85238 R9 2.06011 0.00000 0.00000 -0.00001 0.00000 2.06011 R10 2.06011 0.00000 0.00000 0.00000 -0.00001 2.06011 R11 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R12 2.85240 0.00000 0.00000 -0.00002 -0.00002 2.85238 R13 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R14 2.06011 0.00000 0.00001 -0.00001 0.00000 2.06011 R15 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R16 2.85239 0.00000 0.00001 -0.00001 0.00000 2.85239 A1 1.92065 0.00000 0.00001 -0.00002 -0.00001 1.92064 A2 1.92064 0.00000 0.00001 0.00001 0.00002 1.92066 A3 1.90052 0.00000 0.00000 0.00000 -0.00001 1.90051 A4 1.92069 -0.00001 -0.00004 0.00001 -0.00002 1.92067 A5 1.90049 0.00000 0.00001 0.00000 0.00001 1.90050 A6 1.90048 0.00001 0.00001 0.00000 0.00001 1.90049 A7 1.92063 0.00000 0.00003 -0.00002 0.00001 1.92064 A8 1.92066 0.00000 0.00000 0.00000 0.00000 1.92066 A9 1.90051 0.00000 -0.00002 0.00002 0.00000 1.90051 A10 1.92066 0.00000 0.00000 -0.00001 -0.00001 1.92065 A11 1.90050 0.00000 0.00000 0.00000 0.00000 1.90050 A12 1.90052 0.00000 -0.00001 0.00001 0.00000 1.90051 A13 1.92065 0.00000 0.00000 -0.00001 -0.00001 1.92065 A14 1.92067 0.00000 0.00000 0.00000 0.00000 1.92066 A15 1.90050 0.00000 -0.00001 0.00001 0.00000 1.90050 A16 1.92067 0.00000 -0.00001 0.00002 0.00000 1.92067 A17 1.90049 0.00000 0.00003 -0.00002 0.00001 1.90050 A18 1.90049 0.00000 0.00000 0.00000 -0.00001 1.90048 A19 1.92067 0.00000 -0.00001 0.00001 -0.00001 1.92067 A20 1.92066 0.00000 -0.00001 0.00000 -0.00001 1.92065 A21 1.90049 0.00000 0.00000 0.00001 0.00001 1.90050 A22 1.92066 0.00000 -0.00001 0.00000 -0.00001 1.92065 A23 1.90048 0.00001 0.00001 0.00001 0.00002 1.90050 A24 1.90050 0.00000 0.00002 -0.00002 0.00000 1.90050 A25 1.91065 0.00000 -0.00001 0.00001 -0.00001 1.91064 A26 1.91063 0.00000 0.00001 0.00000 0.00000 1.91063 A27 1.91064 0.00000 0.00000 0.00000 0.00000 1.91063 A28 1.91063 0.00000 0.00000 0.00000 0.00001 1.91063 A29 1.91064 0.00000 0.00000 0.00001 0.00000 1.91064 A30 1.91063 0.00000 0.00001 -0.00001 0.00000 1.91063 D1 3.14159 0.00000 0.00001 0.00000 0.00001 -3.14159 D2 -1.04721 0.00000 0.00001 0.00001 0.00002 -1.04719 D3 1.04718 0.00000 0.00003 -0.00001 0.00002 1.04719 D4 -1.04721 0.00000 0.00003 -0.00002 0.00001 -1.04721 D5 1.04718 0.00000 0.00002 -0.00001 0.00001 1.04719 D6 3.14156 0.00000 0.00004 -0.00003 0.00001 3.14157 D7 1.04721 0.00000 -0.00001 0.00000 -0.00001 1.04720 D8 -3.14159 0.00000 -0.00001 0.00000 -0.00001 3.14159 D9 -1.04720 0.00000 0.00001 -0.00001 -0.00001 -1.04721 D10 1.04723 0.00000 0.00000 0.00001 0.00001 1.04724 D11 -1.04716 0.00000 0.00000 0.00001 0.00001 -1.04715 D12 -3.14155 0.00000 -0.00001 0.00001 0.00000 -3.14154 D13 -3.14159 0.00000 0.00002 0.00000 0.00002 -3.14157 D14 1.04720 0.00000 0.00002 0.00000 0.00002 1.04722 D15 -1.04718 0.00000 0.00001 0.00001 0.00002 -1.04717 D16 -1.04718 0.00000 0.00002 -0.00001 0.00001 -1.04717 D17 -3.14157 0.00000 0.00002 -0.00001 0.00001 -3.14156 D18 1.04722 0.00000 0.00001 0.00000 0.00001 1.04723 D19 1.04717 0.00000 -0.00002 0.00008 0.00007 1.04723 D20 3.14157 0.00000 -0.00003 0.00009 0.00006 -3.14156 D21 -1.04722 0.00000 -0.00003 0.00010 0.00007 -1.04715 D22 3.14155 0.00000 0.00000 0.00007 0.00007 -3.14157 D23 -1.04723 0.00000 -0.00002 0.00008 0.00006 -1.04717 D24 1.04716 0.00000 -0.00001 0.00008 0.00007 1.04723 D25 -1.04723 0.00000 -0.00001 0.00008 0.00007 -1.04716 D26 1.04717 0.00000 -0.00002 0.00008 0.00007 1.04723 D27 3.14156 0.00000 -0.00002 0.00009 0.00007 -3.14155 D28 1.04712 0.00000 0.00001 0.00000 0.00001 1.04713 D29 -1.04729 0.00000 0.00004 -0.00001 0.00002 -1.04727 D30 3.14150 0.00000 0.00003 -0.00002 0.00001 3.14152 D31 3.14152 0.00000 0.00001 0.00001 0.00002 3.14154 D32 1.04710 0.00000 0.00003 0.00000 0.00003 1.04714 D33 -1.04728 0.00000 0.00002 0.00000 0.00002 -1.04726 D34 -1.04728 0.00000 0.00002 0.00000 0.00002 -1.04726 D35 3.14149 0.00000 0.00004 -0.00001 0.00003 3.14152 D36 1.04710 0.00000 0.00003 -0.00001 0.00002 1.04712 Item Value Threshold Converged? Maximum Force 0.000007 0.000015 YES RMS Force 0.000002 0.000010 YES Maximum Displacement 0.000128 0.000060 NO RMS Displacement 0.000028 0.000040 YES Predicted change in Energy=-1.063940D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.021418 0.531210 1.232428 2 1 0 -0.389868 1.557177 1.222808 3 1 0 -0.390108 0.010057 2.116125 4 1 0 1.068689 0.525548 1.222910 5 6 0 -0.021628 -1.603486 0.000083 6 1 0 -0.390344 -2.108099 0.893319 7 1 0 -0.390205 -2.108145 -0.893184 8 1 0 1.068481 -1.592591 0.000163 9 6 0 -2.034001 -0.180143 -0.000069 10 1 0 -2.386830 0.851344 -0.000167 11 1 0 -2.386981 -0.695882 -0.893307 12 1 0 -2.387041 -0.695755 0.893217 13 6 0 -0.021308 0.531109 -1.232442 14 1 0 1.068798 0.525519 -1.222792 15 1 0 -0.389862 0.009838 -2.116127 16 1 0 -0.389820 1.557055 -1.222967 17 7 0 -0.524585 -0.180332 -0.000001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090164 0.000000 3 H 1.090162 1.786504 0.000000 4 H 1.090163 1.786518 1.786520 0.000000 5 C 2.464874 3.408878 2.686435 2.686426 0.000000 6 H 2.686457 3.680056 2.445780 3.028779 1.090164 7 H 3.408875 4.232258 3.680044 3.680022 1.090163 8 H 2.686427 3.680039 3.028739 2.445736 1.090164 9 C 2.464866 2.686426 2.686417 3.408865 2.464863 10 H 2.686438 2.445756 3.028754 3.680037 3.408866 11 H 3.408870 3.680038 3.680018 4.232248 2.686407 12 H 2.686388 3.028701 2.445693 3.679993 2.686419 13 C 2.464870 2.686430 3.408872 2.686425 2.464875 14 H 2.686394 3.028694 3.680011 2.445703 2.686469 15 H 3.408871 3.680047 4.232252 3.680013 2.686401 16 H 2.686456 2.445775 3.680046 3.028790 3.408876 17 N 1.509421 2.128931 2.128925 2.128920 1.509415 6 7 8 9 10 6 H 0.000000 7 H 1.786503 0.000000 8 H 1.786518 1.786514 0.000000 9 C 2.686404 2.686431 3.408872 0.000000 10 H 3.680024 3.680022 4.232256 1.090162 0.000000 11 H 3.028688 2.445731 3.680027 1.090163 1.786507 12 H 2.445714 3.028768 3.680014 1.090162 1.786518 13 C 3.408880 2.686418 2.686459 2.464864 2.686400 14 H 3.680077 3.028782 2.445815 3.408867 3.679992 15 H 3.680003 2.445698 3.028734 2.686445 3.028746 16 H 4.232260 3.680006 3.680077 2.686385 2.445673 17 N 2.128926 2.128919 2.128929 1.509416 2.128922 11 12 13 14 15 11 H 0.000000 12 H 1.786524 0.000000 13 C 2.686434 3.408858 0.000000 14 H 3.680054 4.232237 1.090163 0.000000 15 H 2.445775 3.680046 1.090163 1.786523 0.000000 16 H 3.028705 3.679983 1.090163 1.786514 1.786509 17 N 2.128922 2.128907 1.509419 2.128923 2.128921 16 17 16 H 0.000000 17 N 2.128925 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 0.637077 -1.349229 -0.228173 2 1 0 1.640447 -1.342404 0.198041 3 1 0 0.029814 -2.113032 0.257921 4 1 0 0.687887 -1.538742 -1.300534 5 6 0 -1.391184 0.005026 -0.585602 6 1 0 -1.982733 -0.769257 -0.096713 7 1 0 -1.842120 0.982904 -0.415701 8 1 0 -1.324646 -0.195031 -1.655184 9 6 0 -0.076932 0.275925 1.481983 10 1 0 0.931982 0.270179 1.894915 11 1 0 -0.538105 1.251679 1.635861 12 1 0 -0.678634 -0.500523 1.954780 13 6 0 0.831042 1.068277 -0.668207 14 1 0 0.880414 0.859959 -1.737142 15 1 0 0.362813 2.037886 -0.497690 16 1 0 1.832884 1.056386 -0.238526 17 7 0 -0.000003 0.000000 -0.000004 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6174936 4.6174805 4.6174599 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 213.0909358828 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: "\\ic.ac.uk\homes\nl411\Desktop\Mini Project\nl_mlc1_opt_631g_dp_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.931776 0.276723 -0.051393 0.229297 Ang= 42.57 deg. Keep R1 ints in memory in canonical form, NReq=43473520. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -214.181271850 A.U. after 6 cycles NFock= 6 Conv=0.28D-09 -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 -0.000004069 0.000000950 -0.000003617 2 1 0.000004423 0.000004082 0.000001892 3 1 -0.000000706 -0.000000896 0.000002262 4 1 0.000000725 0.000003168 0.000000464 5 6 0.000001674 0.000003034 0.000006157 6 1 0.000000901 0.000000145 0.000000810 7 1 0.000004040 -0.000004065 -0.000003659 8 1 0.000000710 0.000000093 0.000000427 9 6 0.000001124 -0.000002813 -0.000001476 10 1 -0.000003409 -0.000002347 0.000001468 11 1 0.000001891 0.000000549 0.000001324 12 1 -0.000001033 -0.000002151 -0.000000797 13 6 -0.000000458 -0.000002619 -0.000000919 14 1 0.000000489 0.000001696 -0.000000763 15 1 0.000000120 -0.000000639 -0.000001395 16 1 0.000001148 0.000000959 0.000001393 17 7 -0.000007571 0.000000854 -0.000003570 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007571 RMS 0.000002495 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000007940 RMS 0.000001967 Search for a local minimum. Step number 16 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 6 7 8 9 10 11 12 13 14 15 16 DE= 1.75D-06 DEPred=-1.06D-09 R=-1.65D+03 Trust test=-1.65D+03 RLast= 2.25D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 1 1 -1 1 1 -1 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00061 0.00299 0.00347 0.01477 0.03058 Eigenvalues --- 0.04047 0.05339 0.05523 0.05725 0.05783 Eigenvalues --- 0.05882 0.06146 0.06326 0.07078 0.07384 Eigenvalues --- 0.10852 0.14164 0.14768 0.15255 0.15947 Eigenvalues --- 0.16145 0.16394 0.18062 0.20061 0.20335 Eigenvalues --- 0.21502 0.22623 0.23506 0.30776 0.32876 Eigenvalues --- 0.33472 0.36095 0.36686 0.36883 0.37055 Eigenvalues --- 0.37217 0.37250 0.37694 0.38543 0.39868 Eigenvalues --- 0.44827 0.47516 0.67732 0.81746 1.36394 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-4.01317861D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.25848 0.11460 0.18429 0.25041 0.19222 Iteration 1 RMS(Cart)= 0.00005970 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 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 0.00001 2.06012 R2 2.06011 0.00000 0.00000 -0.00001 -0.00001 2.06009 R3 2.06011 0.00000 0.00001 -0.00001 0.00000 2.06011 R4 2.85239 0.00000 0.00000 0.00001 0.00001 2.85240 R5 2.06011 0.00000 0.00001 0.00000 0.00001 2.06012 R6 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R7 2.06011 0.00000 0.00000 0.00001 0.00001 2.06012 R8 2.85238 0.00000 0.00001 0.00000 0.00000 2.85238 R9 2.06011 0.00000 0.00000 -0.00001 -0.00001 2.06010 R10 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R11 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R12 2.85238 0.00000 0.00001 -0.00002 0.00000 2.85238 R13 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R14 2.06011 0.00000 0.00000 -0.00002 -0.00002 2.06009 R15 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R16 2.85239 0.00000 0.00001 -0.00002 -0.00001 2.85238 A1 1.92064 0.00000 0.00001 -0.00001 0.00000 1.92064 A2 1.92066 -0.00001 -0.00001 -0.00003 -0.00004 1.92062 A3 1.90051 0.00001 0.00001 0.00002 0.00003 1.90054 A4 1.92067 0.00000 0.00000 0.00005 0.00004 1.92071 A5 1.90050 0.00000 -0.00001 -0.00001 -0.00002 1.90048 A6 1.90049 0.00000 -0.00001 -0.00001 -0.00001 1.90048 A7 1.92064 0.00000 0.00001 -0.00005 -0.00004 1.92060 A8 1.92066 0.00000 0.00000 -0.00001 0.00000 1.92066 A9 1.90051 0.00000 -0.00002 0.00005 0.00003 1.90054 A10 1.92065 0.00000 0.00001 -0.00003 -0.00002 1.92064 A11 1.90050 0.00000 0.00000 0.00001 0.00000 1.90050 A12 1.90051 0.00000 0.00000 0.00002 0.00002 1.90054 A13 1.92065 0.00000 0.00000 -0.00001 0.00000 1.92064 A14 1.92066 0.00000 0.00000 0.00000 0.00000 1.92067 A15 1.90050 0.00000 -0.00001 0.00001 0.00000 1.90051 A16 1.92067 0.00000 -0.00002 0.00001 -0.00001 1.92066 A17 1.90050 0.00000 0.00001 -0.00003 -0.00002 1.90048 A18 1.90048 0.00000 0.00001 0.00002 0.00002 1.90050 A19 1.92067 0.00000 -0.00001 0.00002 0.00001 1.92068 A20 1.92065 0.00000 0.00000 0.00001 0.00000 1.92066 A21 1.90050 0.00000 0.00000 0.00000 0.00000 1.90050 A22 1.92065 0.00000 0.00001 0.00001 0.00002 1.92066 A23 1.90050 0.00000 -0.00001 -0.00001 -0.00002 1.90047 A24 1.90050 0.00000 0.00001 -0.00002 -0.00001 1.90049 A25 1.91064 0.00000 0.00000 0.00001 0.00001 1.91065 A26 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A27 1.91063 0.00000 0.00000 0.00001 0.00001 1.91064 A28 1.91063 0.00000 -0.00001 0.00000 0.00000 1.91063 A29 1.91064 0.00000 -0.00001 0.00000 0.00000 1.91064 A30 1.91063 0.00000 0.00000 -0.00002 -0.00002 1.91061 D1 -3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14159 D2 -1.04719 0.00000 0.00000 -0.00001 -0.00001 -1.04720 D3 1.04719 0.00000 0.00001 -0.00003 -0.00002 1.04717 D4 -1.04721 0.00000 0.00002 -0.00003 0.00000 -1.04721 D5 1.04719 0.00000 0.00002 -0.00002 0.00000 1.04719 D6 3.14157 0.00000 0.00003 -0.00004 -0.00001 3.14156 D7 1.04720 0.00000 0.00001 0.00002 0.00003 1.04723 D8 3.14159 0.00000 0.00001 0.00002 0.00003 -3.14156 D9 -1.04721 0.00000 0.00002 0.00000 0.00002 -1.04719 D10 1.04724 0.00000 0.00002 0.00008 0.00010 1.04734 D11 -1.04715 0.00000 0.00002 0.00008 0.00010 -1.04706 D12 -3.14154 0.00000 0.00002 0.00010 0.00012 -3.14142 D13 -3.14157 0.00000 0.00002 0.00006 0.00007 -3.14150 D14 1.04722 0.00000 0.00001 0.00005 0.00007 1.04729 D15 -1.04717 0.00000 0.00002 0.00007 0.00009 -1.04707 D16 -1.04717 0.00000 0.00003 0.00004 0.00007 -1.04710 D17 -3.14156 0.00000 0.00003 0.00004 0.00007 -3.14150 D18 1.04723 0.00000 0.00003 0.00006 0.00009 1.04732 D19 1.04723 0.00000 -0.00005 0.00009 0.00003 1.04727 D20 -3.14156 0.00000 -0.00005 0.00010 0.00005 -3.14151 D21 -1.04715 0.00000 -0.00006 0.00009 0.00003 -1.04713 D22 -3.14157 0.00000 -0.00005 0.00007 0.00002 -3.14155 D23 -1.04717 0.00000 -0.00004 0.00008 0.00003 -1.04714 D24 1.04723 0.00000 -0.00005 0.00007 0.00001 1.04724 D25 -1.04716 0.00000 -0.00005 0.00007 0.00002 -1.04715 D26 1.04723 0.00000 -0.00005 0.00008 0.00003 1.04726 D27 -3.14155 0.00000 -0.00006 0.00007 0.00001 -3.14154 D28 1.04713 0.00000 0.00003 0.00010 0.00013 1.04726 D29 -1.04727 0.00000 0.00003 0.00008 0.00011 -1.04716 D30 3.14152 0.00000 0.00003 0.00009 0.00013 -3.14154 D31 3.14154 0.00000 0.00001 0.00011 0.00013 -3.14152 D32 1.04714 0.00000 0.00001 0.00010 0.00011 1.04724 D33 -1.04726 0.00000 0.00002 0.00011 0.00013 -1.04713 D34 -1.04726 0.00000 0.00002 0.00011 0.00013 -1.04713 D35 3.14152 0.00000 0.00002 0.00009 0.00011 -3.14156 D36 1.04712 0.00000 0.00003 0.00010 0.00013 1.04725 Item Value Threshold Converged? Maximum Force 0.000008 0.000015 YES RMS Force 0.000002 0.000010 YES Maximum Displacement 0.000248 0.000060 NO RMS Displacement 0.000060 0.000040 NO Predicted change in Energy=-3.570357D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.021419 0.531231 1.232440 2 1 0 -0.389854 1.557207 1.222840 3 1 0 -0.390119 0.010068 2.116118 4 1 0 1.068686 0.525597 1.222898 5 6 0 -0.021613 -1.603479 0.000086 6 1 0 -0.390400 -2.108156 0.893262 7 1 0 -0.390126 -2.108119 -0.893219 8 1 0 1.068499 -1.592608 0.000241 9 6 0 -2.033991 -0.180149 -0.000069 10 1 0 -2.386831 0.851329 -0.000210 11 1 0 -2.386945 -0.695919 -0.893302 12 1 0 -2.387056 -0.695740 0.893221 13 6 0 -0.021325 0.531106 -1.232443 14 1 0 1.068782 0.525418 -1.222869 15 1 0 -0.389993 0.009880 -2.116097 16 1 0 -0.389750 1.557082 -1.222904 17 7 0 -0.524576 -0.180326 0.000008 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090168 0.000000 3 H 1.090155 1.786501 0.000000 4 H 1.090161 1.786494 1.786540 0.000000 5 C 2.464890 3.408910 2.686433 2.686445 0.000000 6 H 2.686550 3.680151 2.445864 3.028902 1.090167 7 H 3.408891 4.232295 3.680058 3.680019 1.090164 8 H 2.686434 3.680066 3.028709 2.445748 1.090166 9 C 2.464870 2.686466 2.686400 3.408860 2.464860 10 H 2.686459 2.445819 3.028766 3.680039 3.408861 11 H 3.408869 3.680082 3.679992 4.232232 2.686374 12 H 2.686404 3.028735 2.445690 3.680014 2.686447 13 C 2.464883 2.686469 3.408864 2.686420 2.464870 14 H 2.686469 3.028812 3.680056 2.445767 2.686408 15 H 3.408864 3.680044 4.232215 3.680026 2.686422 16 H 2.686401 2.445744 3.679989 3.028686 3.408868 17 N 1.509427 2.128965 2.128909 2.128913 1.509417 6 7 8 9 10 6 H 0.000000 7 H 1.786482 0.000000 8 H 1.786522 1.786507 0.000000 9 C 2.686381 2.686463 3.408883 0.000000 10 H 3.680024 3.680031 4.232273 1.090157 0.000000 11 H 3.028600 2.445731 3.680022 1.090165 1.786502 12 H 2.445722 3.028847 3.680034 1.090164 1.786516 13 C 3.408892 2.686372 2.686520 2.464843 2.686365 14 H 3.680073 3.028630 2.445820 3.408851 3.679996 15 H 3.679989 2.445680 3.028870 2.686338 3.028593 16 H 4.232272 3.679999 3.680098 2.686415 2.445690 17 N 2.128952 2.128924 2.128951 1.509415 2.128921 11 12 13 14 15 11 H 0.000000 12 H 1.786523 0.000000 13 C 2.686404 3.408854 0.000000 14 H 3.679990 4.232243 1.090163 0.000000 15 H 2.445649 3.679967 1.090154 1.786522 0.000000 16 H 3.028769 3.680003 1.090163 1.786517 1.786513 17 N 2.128910 2.128923 1.509414 2.128918 2.128894 16 17 16 H 0.000000 17 N 2.128915 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 1.264309 -0.821660 -0.069208 2 1 0 2.120013 -0.167664 0.099687 3 1 0 1.226258 -1.593341 0.699881 4 1 0 1.333580 -1.280341 -1.055749 5 6 0 -1.194129 -0.893557 -0.232297 6 1 0 -1.213210 -1.664631 0.538122 7 1 0 -2.101199 -0.291070 -0.180433 8 1 0 -1.105766 -1.351815 -1.217515 9 6 0 -0.109111 0.641683 1.361851 10 1 0 0.757179 1.284404 1.519621 11 1 0 -1.024644 1.232186 1.401439 12 1 0 -0.136436 -0.141373 2.119831 13 6 0 0.038941 1.073537 -1.060345 14 1 0 0.117669 0.600130 -2.039194 15 1 0 -0.877684 1.660747 -1.001878 16 1 0 0.904160 1.712811 -0.883764 17 7 0 0.000003 -0.000009 -0.000007 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6175196 4.6174764 4.6174238 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 213.0908650150 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: "\\ic.ac.uk\homes\nl411\Desktop\Mini Project\nl_mlc1_opt_631g_dp_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.945026 0.140132 -0.080987 -0.284132 Ang= 38.17 deg. Keep R1 ints in memory in canonical form, NReq=43473520. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -214.181273970 A.U. after 6 cycles NFock= 6 Conv=0.84D-09 -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 0.000004810 0.000001471 -0.000001392 2 1 -0.000005018 -0.000002653 -0.000003482 3 1 0.000001417 -0.000002342 0.000003258 4 1 0.000001256 -0.000003266 0.000002437 5 6 0.000000745 -0.000010028 0.000003942 6 1 0.000001953 0.000001962 0.000001888 7 1 -0.000000039 -0.000000941 -0.000002562 8 1 0.000000866 0.000003588 0.000001982 9 6 0.000000102 -0.000004993 -0.000002220 10 1 0.000000042 0.000005656 0.000001331 11 1 -0.000002011 -0.000000851 0.000002204 12 1 -0.000001206 0.000000074 0.000000169 13 6 0.000007650 -0.000003502 0.000004381 14 1 -0.000001176 -0.000002893 -0.000002679 15 1 0.000001102 -0.000000684 -0.000003492 16 1 -0.000000508 -0.000000635 0.000001070 17 7 -0.000009984 0.000020037 -0.000006836 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020037 RMS 0.000004441 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000007950 RMS 0.000002467 Search for a local minimum. Step number 17 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 6 7 8 9 10 11 12 13 14 15 16 17 DE= -2.12D-06 DEPred=-3.57D-10 R= 5.94D+03 TightC=F SS= 1.41D+00 RLast= 4.77D-04 DXNew= 8.4090D-02 1.4315D-03 Trust test= 5.94D+03 RLast= 4.77D-04 DXMaxT set to 5.00D-02 ITU= 1 -1 -1 -1 1 1 -1 1 1 -1 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00171 0.00240 0.00457 0.01483 0.03427 Eigenvalues --- 0.04624 0.05442 0.05695 0.05748 0.05921 Eigenvalues --- 0.06207 0.06352 0.06425 0.07220 0.08600 Eigenvalues --- 0.11183 0.13926 0.14374 0.15444 0.15960 Eigenvalues --- 0.16509 0.17284 0.18296 0.19926 0.20894 Eigenvalues --- 0.21495 0.24629 0.29053 0.31480 0.33498 Eigenvalues --- 0.34656 0.35191 0.36521 0.36724 0.37066 Eigenvalues --- 0.37229 0.37422 0.37823 0.39125 0.40389 Eigenvalues --- 0.42691 0.46095 0.58980 0.65551 1.21505 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-8.21745247D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.27676 0.33894 -0.06876 0.09016 0.36289 Iteration 1 RMS(Cart)= 0.00002986 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06012 0.00000 0.00000 0.00000 0.00000 2.06012 R2 2.06009 0.00000 0.00001 0.00000 0.00001 2.06010 R3 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R4 2.85240 0.00000 -0.00001 0.00000 0.00000 2.85240 R5 2.06012 0.00000 0.00000 0.00000 0.00000 2.06012 R6 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R7 2.06012 0.00000 -0.00001 0.00000 0.00000 2.06012 R8 2.85238 0.00001 0.00000 0.00000 0.00000 2.85239 R9 2.06010 0.00001 0.00001 0.00000 0.00001 2.06010 R10 2.06011 0.00000 0.00000 0.00000 0.00000 2.06012 R11 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R12 2.85238 0.00000 0.00001 0.00001 0.00001 2.85239 R13 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R14 2.06009 0.00000 0.00001 -0.00001 0.00001 2.06010 R15 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R16 2.85238 0.00000 0.00001 -0.00001 0.00000 2.85238 A1 1.92064 0.00000 0.00001 0.00000 0.00000 1.92064 A2 1.92062 0.00000 0.00002 -0.00001 0.00002 1.92064 A3 1.90054 -0.00001 -0.00002 0.00000 -0.00002 1.90053 A4 1.92071 0.00000 -0.00003 0.00002 -0.00002 1.92069 A5 1.90048 0.00000 0.00001 0.00000 0.00001 1.90049 A6 1.90048 0.00000 0.00001 -0.00001 0.00000 1.90048 A7 1.92060 0.00000 0.00003 -0.00001 0.00002 1.92062 A8 1.92066 0.00000 0.00000 0.00000 0.00000 1.92066 A9 1.90054 0.00000 -0.00003 0.00002 -0.00001 1.90053 A10 1.92064 0.00000 0.00001 0.00000 0.00001 1.92065 A11 1.90050 0.00000 -0.00001 0.00000 0.00000 1.90050 A12 1.90054 -0.00001 -0.00001 -0.00001 -0.00002 1.90052 A13 1.92064 0.00000 0.00000 0.00000 0.00001 1.92065 A14 1.92067 0.00000 0.00000 0.00000 -0.00001 1.92066 A15 1.90051 0.00000 -0.00001 0.00000 -0.00001 1.90050 A16 1.92066 0.00000 0.00000 0.00000 0.00000 1.92066 A17 1.90048 0.00000 0.00001 0.00000 0.00001 1.90050 A18 1.90050 0.00000 -0.00001 0.00000 -0.00001 1.90050 A19 1.92068 0.00000 -0.00001 0.00001 0.00000 1.92068 A20 1.92066 0.00000 0.00000 0.00000 0.00000 1.92066 A21 1.90050 0.00000 0.00000 0.00000 0.00000 1.90050 A22 1.92066 0.00000 -0.00001 0.00000 -0.00001 1.92066 A23 1.90047 0.00000 0.00002 -0.00001 0.00000 1.90048 A24 1.90049 0.00000 0.00001 0.00000 0.00001 1.90050 A25 1.91065 0.00000 0.00000 -0.00001 -0.00001 1.91064 A26 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A27 1.91064 0.00000 -0.00001 0.00001 0.00000 1.91065 A28 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A29 1.91064 0.00000 0.00000 0.00000 0.00000 1.91063 A30 1.91061 0.00000 0.00001 0.00001 0.00002 1.91063 D1 3.14159 0.00000 0.00002 0.00002 0.00004 -3.14156 D2 -1.04720 0.00000 0.00002 0.00001 0.00003 -1.04717 D3 1.04717 0.00000 0.00002 0.00003 0.00005 1.04722 D4 -1.04721 0.00000 0.00002 0.00002 0.00004 -1.04717 D5 1.04719 0.00000 0.00002 0.00001 0.00003 1.04722 D6 3.14156 0.00000 0.00003 0.00002 0.00005 -3.14158 D7 1.04723 0.00000 -0.00001 0.00003 0.00002 1.04725 D8 -3.14156 0.00000 -0.00001 0.00002 0.00002 -3.14155 D9 -1.04719 0.00000 0.00000 0.00004 0.00004 -1.04715 D10 1.04734 0.00000 -0.00009 0.00005 -0.00004 1.04730 D11 -1.04706 0.00000 -0.00009 0.00006 -0.00003 -1.04708 D12 -3.14142 0.00000 -0.00010 0.00006 -0.00005 -3.14147 D13 -3.14150 0.00000 -0.00007 0.00005 -0.00002 -3.14152 D14 1.04729 0.00000 -0.00007 0.00006 -0.00001 1.04728 D15 -1.04707 0.00000 -0.00008 0.00005 -0.00003 -1.04711 D16 -1.04710 0.00000 -0.00006 0.00004 -0.00002 -1.04712 D17 -3.14150 0.00000 -0.00006 0.00005 -0.00001 -3.14151 D18 1.04732 0.00000 -0.00008 0.00005 -0.00003 1.04729 D19 1.04727 0.00000 -0.00007 0.00002 -0.00005 1.04722 D20 -3.14151 0.00000 -0.00007 0.00001 -0.00006 -3.14157 D21 -1.04713 0.00000 -0.00007 0.00001 -0.00006 -1.04718 D22 -3.14155 0.00000 -0.00006 0.00003 -0.00004 -3.14158 D23 -1.04714 0.00000 -0.00007 0.00001 -0.00005 -1.04719 D24 1.04724 0.00000 -0.00006 0.00001 -0.00005 1.04720 D25 -1.04715 0.00000 -0.00006 0.00003 -0.00003 -1.04718 D26 1.04726 0.00000 -0.00006 0.00001 -0.00005 1.04721 D27 -3.14154 0.00000 -0.00006 0.00001 -0.00004 -3.14159 D28 1.04726 0.00000 -0.00009 0.00005 -0.00004 1.04722 D29 -1.04716 0.00000 -0.00008 0.00006 -0.00002 -1.04718 D30 -3.14154 0.00000 -0.00009 0.00006 -0.00003 -3.14157 D31 -3.14152 0.00000 -0.00009 0.00005 -0.00004 -3.14156 D32 1.04724 0.00000 -0.00008 0.00006 -0.00002 1.04722 D33 -1.04713 0.00000 -0.00009 0.00006 -0.00003 -1.04717 D34 -1.04713 0.00000 -0.00009 0.00005 -0.00004 -1.04717 D35 -3.14156 0.00000 -0.00008 0.00006 -0.00002 -3.14158 D36 1.04725 0.00000 -0.00009 0.00006 -0.00003 1.04722 Item Value Threshold Converged? Maximum Force 0.000008 0.000015 YES RMS Force 0.000002 0.000010 YES Maximum Displacement 0.000109 0.000060 NO RMS Displacement 0.000030 0.000040 YES Predicted change in Energy=-5.285338D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.021420 0.531224 1.232434 2 1 0 -0.389889 1.557188 1.222844 3 1 0 -0.390091 0.010042 2.116119 4 1 0 1.068687 0.525605 1.222882 5 6 0 -0.021618 -1.603479 0.000090 6 1 0 -0.390382 -2.108126 0.893290 7 1 0 -0.390145 -2.108129 -0.893204 8 1 0 1.068494 -1.592584 0.000228 9 6 0 -2.034003 -0.180144 -0.000069 10 1 0 -2.386835 0.851339 -0.000153 11 1 0 -2.386975 -0.695874 -0.893320 12 1 0 -2.387059 -0.695772 0.893204 13 6 0 -0.021311 0.531100 -1.232449 14 1 0 1.068796 0.525428 -1.222846 15 1 0 -0.389949 0.009855 -2.116109 16 1 0 -0.389750 1.557073 -1.222941 17 7 0 -0.524582 -0.180323 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090167 0.000000 3 H 1.090159 1.786505 0.000000 4 H 1.090163 1.786506 1.786536 0.000000 5 C 2.464879 3.408895 2.686410 2.686444 0.000000 6 H 2.686507 3.680100 2.445801 3.028870 1.090167 7 H 3.408883 4.232282 3.680037 3.680023 1.090165 8 H 2.686411 3.680045 3.028675 2.445733 1.090166 9 C 2.464873 2.686438 2.686423 3.408867 2.464869 10 H 2.686435 2.445760 3.028758 3.680020 3.408869 11 H 3.408878 3.680053 3.680024 4.232247 2.686418 12 H 2.686419 3.028726 2.445726 3.680032 2.686428 13 C 2.464884 2.686479 3.408872 2.686406 2.464869 14 H 2.686448 3.028809 3.680035 2.445728 2.686413 15 H 3.408868 3.680061 4.232228 3.680011 2.686412 16 H 2.686430 2.445785 3.680031 3.028698 3.408873 17 N 1.509425 2.128951 2.128916 2.128915 1.509419 6 7 8 9 10 6 H 0.000000 7 H 1.786495 0.000000 8 H 1.786523 1.786515 0.000000 9 C 2.686391 2.686464 3.408882 0.000000 10 H 3.680013 3.680050 4.232264 1.090159 0.000000 11 H 3.028665 2.445771 3.680051 1.090166 1.786509 12 H 2.445703 3.028807 3.680017 1.090164 1.786516 13 C 3.408885 2.686384 2.686485 2.464865 2.686413 14 H 3.680060 3.028662 2.445789 3.408867 3.680025 15 H 3.679990 2.445680 3.028819 2.686380 3.028683 16 H 4.232271 3.680005 3.680075 2.686430 2.445736 17 N 2.128944 2.128926 2.128936 1.509422 2.128924 11 12 13 14 15 11 H 0.000000 12 H 1.786524 0.000000 13 C 2.686418 3.408868 0.000000 14 H 3.680016 4.232249 1.090164 0.000000 15 H 2.445686 3.679990 1.090158 1.786525 0.000000 16 H 3.028750 3.680031 1.090164 1.786518 1.786514 17 N 2.128925 2.128925 1.509416 2.128917 2.128899 16 17 16 H 0.000000 17 N 2.128923 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 1.369490 -0.597097 -0.215280 2 1 0 2.114895 0.195436 -0.146520 3 1 0 1.551471 -1.348886 0.552927 4 1 0 1.402803 -1.056687 -1.203269 5 6 0 -1.043072 -1.087098 -0.092526 6 1 0 -0.842428 -1.835032 0.674808 7 1 0 -2.027571 -0.645877 0.064144 8 1 0 -0.990992 -1.543004 -1.081414 9 6 0 -0.060625 0.640559 1.365410 10 1 0 0.695839 1.423516 1.421868 11 1 0 -1.052747 1.068349 1.510844 12 1 0 0.132495 -0.120829 2.121354 13 6 0 -0.265788 1.043637 -1.057604 14 1 0 -0.219807 0.571262 -2.039034 15 1 0 -1.256299 1.468304 -0.893315 16 1 0 0.492294 1.823448 -0.982347 17 7 0 0.000002 -0.000001 -0.000006 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6174833 4.6174609 4.6174463 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 213.0906362523 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: "\\ic.ac.uk\homes\nl411\Desktop\Mini Project\nl_mlc1_opt_631g_dp_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.994662 0.004900 -0.057804 -0.085336 Ang= 11.85 deg. Keep R1 ints in memory in canonical form, NReq=43473520. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -214.181273776 A.U. after 6 cycles NFock= 6 Conv=0.46D-09 -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 0.000000564 0.000000373 -0.000000890 2 1 -0.000000792 -0.000001024 -0.000004842 3 1 0.000002279 -0.000001159 0.000004210 4 1 0.000000811 -0.000001935 0.000003064 5 6 0.000003213 -0.000008989 0.000003207 6 1 0.000003541 0.000004087 0.000001168 7 1 -0.000002191 0.000001051 -0.000001256 8 1 0.000001790 0.000000549 0.000000790 9 6 0.000003741 -0.000007893 -0.000002269 10 1 -0.000000593 0.000003379 0.000001010 11 1 -0.000000862 0.000000573 0.000002106 12 1 -0.000001349 0.000001834 -0.000001103 13 6 0.000003920 0.000003719 0.000003813 14 1 -0.000001945 -0.000005330 0.000000002 15 1 0.000001966 0.000000617 -0.000004779 16 1 0.000000250 -0.000002316 0.000002822 17 7 -0.000014341 0.000012464 -0.000007054 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014341 RMS 0.000004062 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000007415 RMS 0.000002329 Search for a local minimum. Step number 18 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 6 7 8 9 10 11 12 13 14 15 16 17 18 DE= 1.95D-07 DEPred=-5.29D-10 R=-3.68D+02 Trust test=-3.68D+02 RLast= 2.30D-04 DXMaxT set to 5.00D-02 ITU= -1 1 -1 -1 -1 1 1 -1 1 1 -1 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00110 0.00221 0.00812 0.01394 0.03135 Eigenvalues --- 0.03848 0.04573 0.05562 0.05725 0.05777 Eigenvalues --- 0.05949 0.06256 0.06295 0.06877 0.07961 Eigenvalues --- 0.11255 0.13075 0.14379 0.15085 0.15384 Eigenvalues --- 0.15999 0.17948 0.18199 0.18924 0.21366 Eigenvalues --- 0.21595 0.25125 0.31705 0.33105 0.34372 Eigenvalues --- 0.34803 0.36339 0.36624 0.36948 0.37114 Eigenvalues --- 0.37331 0.37539 0.38270 0.39357 0.42046 Eigenvalues --- 0.47248 0.56814 0.63556 0.77816 1.19258 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-1.79861404D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.00303 0.12256 0.89629 0.15280 -0.17467 Iteration 1 RMS(Cart)= 0.00008606 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06012 0.00000 -0.00001 0.00001 0.00000 2.06012 R2 2.06010 0.00000 0.00000 -0.00001 0.00000 2.06010 R3 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R4 2.85240 0.00000 -0.00001 0.00001 0.00001 2.85241 R5 2.06012 0.00000 -0.00001 0.00000 0.00000 2.06011 R6 2.06011 0.00000 0.00000 0.00001 0.00001 2.06012 R7 2.06012 0.00000 0.00000 0.00002 0.00001 2.06013 R8 2.85239 0.00001 -0.00001 0.00001 0.00001 2.85240 R9 2.06010 0.00000 0.00000 -0.00001 0.00000 2.06010 R10 2.06012 0.00000 -0.00001 0.00001 0.00001 2.06012 R11 2.06011 0.00000 0.00000 0.00001 0.00000 2.06012 R12 2.85239 0.00000 -0.00001 0.00002 0.00001 2.85240 R13 2.06011 0.00000 0.00000 0.00000 -0.00001 2.06010 R14 2.06010 0.00000 0.00001 -0.00001 -0.00001 2.06009 R15 2.06011 0.00000 0.00000 0.00001 0.00001 2.06012 R16 2.85238 0.00000 0.00000 -0.00001 -0.00001 2.85237 A1 1.92064 0.00000 -0.00001 0.00000 -0.00001 1.92064 A2 1.92064 0.00000 0.00002 -0.00002 0.00001 1.92064 A3 1.90053 -0.00001 -0.00002 0.00000 -0.00002 1.90051 A4 1.92069 0.00000 -0.00003 0.00002 -0.00001 1.92069 A5 1.90049 0.00000 0.00002 -0.00001 0.00000 1.90049 A6 1.90048 0.00000 0.00002 0.00000 0.00002 1.90051 A7 1.92062 0.00000 0.00002 -0.00001 0.00000 1.92062 A8 1.92066 0.00000 0.00000 -0.00001 -0.00001 1.92065 A9 1.90053 0.00000 -0.00001 0.00004 0.00003 1.90056 A10 1.92065 0.00000 0.00000 -0.00001 -0.00001 1.92064 A11 1.90050 0.00000 0.00000 0.00000 0.00000 1.90051 A12 1.90052 0.00000 -0.00001 -0.00002 -0.00002 1.90049 A13 1.92065 0.00000 0.00000 0.00001 0.00000 1.92065 A14 1.92066 0.00000 0.00000 -0.00003 -0.00003 1.92063 A15 1.90050 0.00000 0.00000 0.00000 0.00000 1.90051 A16 1.92066 0.00000 0.00001 -0.00002 -0.00001 1.92065 A17 1.90050 0.00000 0.00001 0.00000 0.00001 1.90050 A18 1.90050 0.00000 -0.00001 0.00004 0.00003 1.90053 A19 1.92068 0.00000 -0.00001 0.00002 0.00001 1.92069 A20 1.92066 0.00000 0.00000 0.00000 0.00000 1.92066 A21 1.90050 0.00000 0.00000 -0.00001 -0.00001 1.90049 A22 1.92066 0.00000 -0.00001 0.00002 0.00000 1.92066 A23 1.90048 0.00001 0.00002 -0.00002 0.00000 1.90048 A24 1.90050 0.00000 0.00000 -0.00001 -0.00001 1.90049 A25 1.91064 0.00000 0.00000 -0.00003 -0.00003 1.91060 A26 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A27 1.91065 0.00000 -0.00001 0.00002 0.00001 1.91066 A28 1.91063 0.00000 0.00000 0.00001 0.00002 1.91065 A29 1.91063 0.00000 0.00001 -0.00002 -0.00001 1.91062 A30 1.91063 0.00000 0.00000 0.00002 0.00002 1.91064 D1 -3.14156 0.00000 -0.00005 -0.00003 -0.00008 3.14155 D2 -1.04717 0.00000 -0.00004 -0.00003 -0.00008 -1.04724 D3 1.04722 0.00000 -0.00005 0.00000 -0.00005 1.04717 D4 -1.04717 0.00000 -0.00006 -0.00004 -0.00009 -1.04727 D5 1.04722 0.00000 -0.00005 -0.00004 -0.00009 1.04712 D6 -3.14158 0.00000 -0.00006 -0.00001 -0.00007 3.14154 D7 1.04725 0.00000 -0.00008 -0.00001 -0.00009 1.04717 D8 -3.14155 0.00000 -0.00007 -0.00001 -0.00009 3.14155 D9 -1.04715 0.00000 -0.00008 0.00002 -0.00006 -1.04721 D10 1.04730 0.00000 -0.00006 0.00004 -0.00002 1.04729 D11 -1.04708 0.00000 -0.00006 0.00006 -0.00001 -1.04709 D12 -3.14147 0.00000 -0.00007 0.00004 -0.00003 -3.14150 D13 -3.14152 0.00000 -0.00004 0.00005 0.00001 -3.14151 D14 1.04728 0.00000 -0.00004 0.00007 0.00002 1.04730 D15 -1.04711 0.00000 -0.00005 0.00005 0.00000 -1.04711 D16 -1.04712 0.00000 -0.00005 0.00004 -0.00001 -1.04713 D17 -3.14151 0.00000 -0.00005 0.00005 0.00000 -3.14151 D18 1.04729 0.00000 -0.00006 0.00003 -0.00003 1.04727 D19 1.04722 0.00000 0.00003 0.00004 0.00007 1.04729 D20 -3.14157 0.00000 0.00003 0.00001 0.00004 -3.14154 D21 -1.04718 0.00000 0.00004 0.00000 0.00004 -1.04714 D22 -3.14158 0.00000 0.00003 0.00005 0.00008 -3.14151 D23 -1.04719 0.00000 0.00003 0.00002 0.00005 -1.04714 D24 1.04720 0.00000 0.00004 0.00001 0.00005 1.04725 D25 -1.04718 0.00000 0.00003 0.00005 0.00009 -1.04710 D26 1.04721 0.00000 0.00004 0.00002 0.00006 1.04727 D27 -3.14159 0.00000 0.00005 0.00001 0.00006 -3.14152 D28 1.04722 0.00000 -0.00008 0.00026 0.00018 1.04740 D29 -1.04718 0.00000 -0.00008 0.00030 0.00022 -1.04696 D30 -3.14157 0.00000 -0.00009 0.00029 0.00020 -3.14137 D31 -3.14156 0.00000 -0.00008 0.00027 0.00019 -3.14137 D32 1.04722 0.00000 -0.00008 0.00031 0.00023 1.04745 D33 -1.04717 0.00000 -0.00008 0.00029 0.00021 -1.04696 D34 -1.04717 0.00000 -0.00008 0.00027 0.00019 -1.04698 D35 -3.14158 0.00000 -0.00008 0.00031 0.00023 -3.14135 D36 1.04722 0.00000 -0.00009 0.00029 0.00021 1.04743 Item Value Threshold Converged? Maximum Force 0.000007 0.000015 YES RMS Force 0.000002 0.000010 YES Maximum Displacement 0.000335 0.000060 NO RMS Displacement 0.000086 0.000040 NO Predicted change in Energy=-1.661028D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.021434 0.531217 1.232437 2 1 0 -0.389864 1.557195 1.222807 3 1 0 -0.390173 0.010072 2.116115 4 1 0 1.068673 0.525550 1.222947 5 6 0 -0.021584 -1.603461 0.000093 6 1 0 -0.390307 -2.108137 0.893292 7 1 0 -0.390083 -2.108132 -0.893207 8 1 0 1.068533 -1.592509 0.000224 9 6 0 -2.034019 -0.180156 -0.000074 10 1 0 -2.386868 0.851319 -0.000209 11 1 0 -2.386994 -0.695946 -0.893293 12 1 0 -2.387096 -0.695724 0.893228 13 6 0 -0.021313 0.531098 -1.232456 14 1 0 1.068790 0.525251 -1.222937 15 1 0 -0.390112 0.009970 -2.116113 16 1 0 -0.389589 1.557132 -1.222844 17 7 0 -0.524593 -0.180316 -0.000011 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090167 0.000000 3 H 1.090159 1.786502 0.000000 4 H 1.090163 1.786510 1.786532 0.000000 5 C 2.464857 3.408871 2.686428 2.686395 0.000000 6 H 2.686499 3.680114 2.445835 3.028796 1.090165 7 H 3.408875 4.232273 3.680056 3.679994 1.090169 8 H 2.686371 3.679982 3.028710 2.445655 1.090172 9 C 2.464880 2.686461 2.686387 3.408885 2.464891 10 H 2.686477 2.445824 3.028748 3.680081 3.408887 11 H 3.408890 3.680088 3.679986 4.232276 2.686426 12 H 2.686410 3.028729 2.445670 3.680022 2.686507 13 C 2.464893 2.686451 3.408878 2.686467 2.464856 14 H 2.686538 3.028901 3.680115 2.445884 2.686285 15 H 3.408872 3.679985 4.232228 3.680108 2.686503 16 H 2.686345 2.445651 3.679952 3.028627 3.408863 17 N 1.509429 2.128939 2.128922 2.128936 1.509423 6 7 8 9 10 6 H 0.000000 7 H 1.786499 0.000000 8 H 1.786521 1.786518 0.000000 9 C 2.686448 2.686504 3.408896 0.000000 10 H 3.680078 3.680074 4.232268 1.090158 0.000000 11 H 3.028684 2.445797 3.680064 1.090170 1.786513 12 H 2.445828 3.028912 3.680089 1.090166 1.786497 13 C 3.408888 2.686375 2.686442 2.464879 2.686414 14 H 3.679962 3.028487 2.445614 3.408873 3.680075 15 H 3.680067 2.445783 3.028938 2.686298 3.028523 16 H 4.232284 3.680057 3.679980 2.686538 2.445840 17 N 2.128971 2.128935 2.128929 1.509426 2.128929 11 12 13 14 15 11 H 0.000000 12 H 1.786521 0.000000 13 C 2.686468 3.408893 0.000000 14 H 3.680004 4.232266 1.090161 0.000000 15 H 2.445637 3.679956 1.090154 1.786526 0.000000 16 H 3.028959 3.680103 1.090168 1.786518 1.786516 17 N 2.128935 2.128953 1.509410 2.128906 2.128892 16 17 16 H 0.000000 17 N 2.128914 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 -0.049503 -1.355787 -0.661630 2 1 0 0.662718 -1.372063 -1.486821 3 1 0 0.212770 -2.116982 0.073381 4 1 0 -1.058694 -1.529399 -1.035593 5 6 0 -0.982177 0.036955 1.145553 6 1 0 -0.712720 -0.735001 1.866619 7 1 0 -0.938759 1.019354 1.616167 8 1 0 -1.984112 -0.147528 0.757522 9 6 0 1.392923 0.254027 0.523081 10 1 0 2.093968 0.225334 -0.311278 11 1 0 1.417979 1.234684 0.998637 12 1 0 1.643990 -0.519732 1.248840 13 6 0 -0.361249 1.064797 -1.007005 14 1 0 -1.368099 0.872533 -1.378135 15 1 0 -0.322325 2.039184 -0.519672 16 1 0 0.353283 1.029595 -1.829605 17 7 0 0.000005 0.000009 -0.000009 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6174879 4.6174661 4.6173923 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 213.0903262020 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: "\\ic.ac.uk\homes\nl411\Desktop\Mini Project\nl_mlc1_opt_631g_dp_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.804527 0.110001 -0.434800 0.389340 Ang= 72.87 deg. Keep R1 ints in memory in canonical form, NReq=43473520. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -214.181273446 A.U. after 6 cycles NFock= 6 Conv=0.82D-09 -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 -0.000004565 0.000002262 -0.000006389 2 1 0.000000669 0.000001516 -0.000003368 3 1 0.000002099 -0.000004702 0.000002255 4 1 0.000000297 -0.000000550 0.000001334 5 6 0.000002337 -0.000005135 -0.000013478 6 1 -0.000001059 0.000007561 0.000002952 7 1 -0.000000499 0.000003114 0.000001914 8 1 -0.000005810 0.000003787 0.000001661 9 6 -0.000002304 -0.000001033 -0.000004191 10 1 -0.000000688 0.000003004 -0.000000482 11 1 0.000001481 -0.000001238 0.000002274 12 1 0.000003445 -0.000000828 -0.000000754 13 6 -0.000005326 0.000012020 0.000004788 14 1 0.000003637 0.000000470 -0.000001593 15 1 0.000001255 -0.000001423 -0.000008556 16 1 0.000003153 -0.000000132 -0.000001648 17 7 0.000001880 -0.000018693 0.000023284 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023284 RMS 0.000005793 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000011784 RMS 0.000003299 Search for a local minimum. Step number 19 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 6 7 8 9 10 11 12 13 14 15 16 17 18 19 DE= 3.29D-07 DEPred=-1.66D-09 R=-1.98D+02 Trust test=-1.98D+02 RLast= 6.94D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 1 -1 -1 -1 1 1 -1 1 1 -1 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00114 0.00320 0.00373 0.01409 0.03467 Eigenvalues --- 0.03967 0.05132 0.05538 0.05769 0.05831 Eigenvalues --- 0.06106 0.06300 0.06697 0.07099 0.08087 Eigenvalues --- 0.10742 0.14259 0.14963 0.15547 0.16533 Eigenvalues --- 0.16657 0.17745 0.18792 0.19216 0.20635 Eigenvalues --- 0.21593 0.24375 0.25661 0.31146 0.33740 Eigenvalues --- 0.34419 0.35878 0.36482 0.37083 0.37151 Eigenvalues --- 0.37232 0.37573 0.38458 0.38912 0.41650 Eigenvalues --- 0.43077 0.54891 0.66285 0.72647 1.37348 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-1.07874231D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.50512 -0.03782 0.02564 0.45607 0.05100 Iteration 1 RMS(Cart)= 0.00004502 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06012 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 2.06011 R4 2.85241 -0.00001 -0.00001 0.00000 -0.00001 2.85240 R5 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R6 2.06012 0.00000 -0.00001 0.00000 0.00000 2.06012 R7 2.06013 -0.00001 -0.00001 0.00000 -0.00001 2.06012 R8 2.85240 -0.00001 -0.00001 0.00000 -0.00001 2.85239 R9 2.06010 0.00000 0.00000 0.00000 0.00001 2.06011 R10 2.06012 0.00000 -0.00001 0.00000 -0.00001 2.06011 R11 2.06012 0.00000 0.00000 0.00000 0.00000 2.06011 R12 2.85240 0.00000 -0.00001 0.00000 -0.00001 2.85239 R13 2.06010 0.00000 0.00000 0.00000 0.00000 2.06011 R14 2.06009 0.00001 0.00001 0.00000 0.00001 2.06011 R15 2.06012 0.00000 0.00000 0.00000 0.00000 2.06011 R16 2.85237 0.00001 0.00001 0.00001 0.00002 2.85239 A1 1.92064 0.00000 0.00000 0.00001 0.00001 1.92064 A2 1.92064 0.00000 0.00001 0.00000 0.00001 1.92065 A3 1.90051 0.00000 0.00000 0.00000 0.00001 1.90051 A4 1.92069 0.00000 -0.00001 -0.00001 -0.00002 1.92067 A5 1.90049 0.00000 0.00001 -0.00001 0.00000 1.90049 A6 1.90051 0.00000 -0.00001 0.00001 0.00000 1.90050 A7 1.92062 0.00001 0.00001 0.00001 0.00002 1.92064 A8 1.92065 0.00000 0.00000 -0.00001 0.00000 1.92065 A9 1.90056 -0.00001 -0.00002 -0.00001 -0.00003 1.90053 A10 1.92064 0.00000 0.00001 0.00000 0.00001 1.92065 A11 1.90051 0.00000 0.00000 0.00001 0.00000 1.90051 A12 1.90049 0.00000 0.00001 0.00000 0.00001 1.90050 A13 1.92065 0.00000 0.00000 0.00000 0.00000 1.92065 A14 1.92063 0.00000 0.00002 0.00000 0.00001 1.92064 A15 1.90051 0.00000 0.00000 0.00001 0.00001 1.90052 A16 1.92065 0.00000 0.00001 0.00000 0.00001 1.92066 A17 1.90050 0.00000 0.00000 0.00000 0.00000 1.90050 A18 1.90053 0.00000 -0.00002 -0.00001 -0.00003 1.90050 A19 1.92069 0.00000 -0.00001 -0.00001 -0.00002 1.92067 A20 1.92066 0.00000 0.00000 -0.00001 -0.00001 1.92065 A21 1.90049 0.00000 0.00000 0.00000 0.00001 1.90050 A22 1.92066 0.00000 -0.00001 0.00000 -0.00001 1.92066 A23 1.90048 0.00001 0.00001 0.00001 0.00002 1.90050 A24 1.90049 0.00000 0.00000 0.00000 0.00001 1.90050 A25 1.91060 0.00000 0.00002 -0.00001 0.00001 1.91061 A26 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A27 1.91066 0.00000 -0.00001 0.00000 -0.00001 1.91064 A28 1.91065 0.00000 -0.00001 0.00000 -0.00001 1.91063 A29 1.91062 0.00000 0.00001 0.00000 0.00001 1.91063 A30 1.91064 0.00000 -0.00001 0.00001 0.00000 1.91064 D1 3.14155 0.00000 0.00002 0.00000 0.00002 3.14158 D2 -1.04724 0.00000 0.00002 -0.00001 0.00002 -1.04723 D3 1.04717 0.00000 0.00001 0.00000 0.00001 1.04718 D4 -1.04727 0.00000 0.00003 0.00001 0.00004 -1.04723 D5 1.04712 0.00000 0.00003 0.00000 0.00003 1.04715 D6 3.14154 0.00000 0.00001 0.00001 0.00002 3.14156 D7 1.04717 0.00000 0.00002 -0.00001 0.00001 1.04718 D8 3.14155 0.00000 0.00002 -0.00001 0.00000 3.14156 D9 -1.04721 0.00000 0.00000 0.00000 0.00000 -1.04722 D10 1.04729 0.00000 -0.00002 -0.00001 -0.00003 1.04726 D11 -1.04709 0.00000 -0.00003 0.00000 -0.00003 -1.04712 D12 -3.14150 0.00000 -0.00002 -0.00001 -0.00003 -3.14153 D13 -3.14151 0.00000 -0.00003 0.00001 -0.00002 -3.14153 D14 1.04730 0.00000 -0.00004 0.00001 -0.00003 1.04727 D15 -1.04711 0.00000 -0.00003 0.00001 -0.00002 -1.04713 D16 -1.04713 0.00000 -0.00002 0.00001 -0.00001 -1.04714 D17 -3.14151 0.00000 -0.00003 0.00001 -0.00001 -3.14152 D18 1.04727 0.00000 -0.00002 0.00001 -0.00001 1.04725 D19 1.04729 0.00000 -0.00003 0.00000 -0.00003 1.04726 D20 -3.14154 0.00000 -0.00001 -0.00001 -0.00002 -3.14155 D21 -1.04714 0.00000 -0.00001 0.00000 -0.00001 -1.04715 D22 -3.14151 0.00000 -0.00003 0.00001 -0.00002 -3.14153 D23 -1.04714 0.00000 -0.00002 0.00000 -0.00001 -1.04716 D24 1.04725 0.00000 -0.00001 0.00001 -0.00001 1.04725 D25 -1.04710 0.00000 -0.00004 0.00001 -0.00003 -1.04713 D26 1.04727 0.00000 -0.00002 0.00000 -0.00002 1.04724 D27 -3.14152 0.00000 -0.00002 0.00000 -0.00001 -3.14154 D28 1.04740 0.00000 -0.00013 0.00003 -0.00010 1.04730 D29 -1.04696 0.00000 -0.00016 0.00004 -0.00012 -1.04708 D30 -3.14137 0.00000 -0.00015 0.00004 -0.00011 -3.14148 D31 -3.14137 0.00000 -0.00014 0.00003 -0.00010 -3.14147 D32 1.04745 0.00000 -0.00016 0.00004 -0.00012 1.04733 D33 -1.04696 0.00000 -0.00015 0.00004 -0.00011 -1.04707 D34 -1.04698 0.00000 -0.00014 0.00004 -0.00010 -1.04708 D35 -3.14135 0.00000 -0.00016 0.00005 -0.00011 -3.14146 D36 1.04743 0.00000 -0.00015 0.00005 -0.00010 1.04732 Item Value Threshold Converged? Maximum Force 0.000012 0.000015 YES RMS Force 0.000003 0.000010 YES Maximum Displacement 0.000203 0.000060 NO RMS Displacement 0.000045 0.000040 NO Predicted change in Energy=-5.979070D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.021428 0.531214 1.232430 2 1 0 -0.389863 1.557189 1.222809 3 1 0 -0.390142 0.010056 2.116114 4 1 0 1.068680 0.525543 1.222934 5 6 0 -0.021608 -1.603471 0.000093 6 1 0 -0.390328 -2.108104 0.893319 7 1 0 -0.390133 -2.108145 -0.893192 8 1 0 1.068505 -1.592543 0.000211 9 6 0 -2.034014 -0.180156 -0.000074 10 1 0 -2.386872 0.851321 -0.000187 11 1 0 -2.386992 -0.695927 -0.893297 12 1 0 -2.387062 -0.695748 0.893224 13 6 0 -0.021308 0.531107 -1.232456 14 1 0 1.068798 0.525358 -1.222891 15 1 0 -0.390009 0.009937 -2.116137 16 1 0 -0.389663 1.557112 -1.222891 17 7 0 -0.524592 -0.180321 -0.000009 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090166 0.000000 3 H 1.090162 1.786509 0.000000 4 H 1.090164 1.786516 1.786522 0.000000 5 C 2.464860 3.408873 2.686415 2.686404 0.000000 6 H 2.686463 3.680072 2.445777 3.028770 1.090165 7 H 3.408875 4.232273 3.680040 3.680005 1.090168 8 H 2.686384 3.679999 3.028699 2.445678 1.090167 9 C 2.464877 2.686455 2.686400 3.408881 2.464874 10 H 2.686474 2.445816 3.028760 3.680081 3.408883 11 H 3.408883 3.680075 3.679996 4.232267 2.686414 12 H 2.686396 3.028721 2.445671 3.680002 2.686450 13 C 2.464886 2.686447 3.408878 2.686455 2.464874 14 H 2.686490 3.028830 3.680081 2.445825 2.686371 15 H 3.408883 3.680020 4.232250 3.680084 2.686491 16 H 2.686385 2.445700 3.679991 3.028689 3.408876 17 N 1.509425 2.128938 2.128919 2.128932 1.509420 6 7 8 9 10 6 H 0.000000 7 H 1.786511 0.000000 8 H 1.786515 1.786516 0.000000 9 C 2.686417 2.686475 3.408880 0.000000 10 H 3.680046 3.680064 4.232269 1.090162 0.000000 11 H 3.028680 2.445773 3.680045 1.090165 1.786511 12 H 2.445750 3.028840 3.680035 1.090164 1.786506 13 C 3.408889 2.686408 2.686457 2.464882 2.686432 14 H 3.680015 3.028617 2.445707 3.408881 3.680070 15 H 3.680070 2.445786 3.028883 2.686375 3.028635 16 H 4.232275 3.680056 3.680021 2.686498 2.445811 17 N 2.128945 2.128934 2.128927 1.509422 2.128937 11 12 13 14 15 11 H 0.000000 12 H 1.786520 0.000000 13 C 2.686466 3.408882 0.000000 14 H 3.680034 4.232258 1.090163 0.000000 15 H 2.445715 3.680008 1.090161 1.786523 0.000000 16 H 3.028884 3.680071 1.090166 1.786511 1.786515 17 N 2.128930 2.128925 1.509420 2.128923 2.128921 16 17 16 H 0.000000 17 N 2.128925 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 0.907224 -0.432657 -1.126101 2 1 0 0.611092 0.087093 -2.037488 3 1 0 1.935547 -0.178546 -0.868358 4 1 0 0.811466 -1.510017 -1.262421 5 6 0 0.398869 -0.712505 1.269477 6 1 0 1.431130 -0.456221 1.508676 7 1 0 -0.261806 -0.393454 2.075814 8 1 0 0.307094 -1.787693 1.114519 9 6 0 0.122437 1.491075 0.200165 10 1 0 -0.167650 1.995936 -0.721473 11 1 0 -0.536014 1.793084 1.014839 12 1 0 1.156879 1.730214 0.447552 13 6 0 -1.428528 -0.345916 -0.343542 14 1 0 -1.506200 -1.423958 -0.485839 15 1 0 -2.074993 -0.029529 0.475258 16 1 0 -1.706496 0.173083 -1.261058 17 7 0 -0.000008 0.000003 -0.000002 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6174673 4.6174600 4.6174252 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 213.0903635414 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: "\\ic.ac.uk\homes\nl411\Desktop\Mini Project\nl_mlc1_opt_631g_dp_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.731862 -0.074260 -0.241476 -0.632893 Ang= -85.91 deg. Keep R1 ints in memory in canonical form, NReq=43473520. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -214.181272451 A.U. after 6 cycles NFock= 6 Conv=0.47D-09 -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 -0.000003879 0.000000367 -0.000000246 2 1 0.000002206 -0.000003556 -0.000001990 3 1 0.000003679 -0.000000013 -0.000000107 4 1 -0.000001913 0.000001419 0.000000634 5 6 -0.000001285 -0.000006304 -0.000002060 6 1 0.000000851 0.000002798 0.000001364 7 1 -0.000000101 0.000000783 0.000000500 8 1 -0.000000822 0.000002538 -0.000001524 9 6 -0.000001437 0.000000234 -0.000000029 10 1 -0.000001812 0.000001098 -0.000000127 11 1 0.000001831 -0.000001453 0.000001723 12 1 -0.000002235 -0.000001914 -0.000000255 13 6 -0.000000481 -0.000001840 0.000005609 14 1 0.000001692 0.000000016 -0.000000421 15 1 -0.000001505 -0.000000908 -0.000002270 16 1 0.000000670 0.000001169 -0.000001059 17 7 0.000004541 0.000005565 0.000000257 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006304 RMS 0.000002203 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000004186 RMS 0.000001512 Search for a local minimum. Step number 20 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 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 DE= 9.95D-07 DEPred=-5.98D-10 R=-1.66D+03 Trust test=-1.66D+03 RLast= 3.50D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 1 -1 -1 -1 1 1 -1 1 1 -1 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00046 0.00254 0.00621 0.00938 0.03064 Eigenvalues --- 0.04292 0.05067 0.05598 0.05749 0.05834 Eigenvalues --- 0.06002 0.06263 0.06492 0.07064 0.08562 Eigenvalues --- 0.11708 0.12164 0.13734 0.14623 0.15130 Eigenvalues --- 0.16458 0.16665 0.18068 0.18393 0.19784 Eigenvalues --- 0.20867 0.25660 0.26673 0.28420 0.33279 Eigenvalues --- 0.34276 0.35436 0.36108 0.37013 0.37047 Eigenvalues --- 0.37246 0.37372 0.37846 0.38598 0.42059 Eigenvalues --- 0.46480 0.50446 0.63406 0.78406 1.29260 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda=-4.60069445D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.22231 0.15135 0.02623 -0.02164 0.62174 Iteration 1 RMS(Cart)= 0.00004532 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 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 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R3 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R4 2.85240 0.00000 0.00000 0.00000 -0.00001 2.85239 R5 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R6 2.06012 0.00000 -0.00001 0.00001 0.00000 2.06012 R7 2.06012 0.00000 0.00000 0.00000 0.00000 2.06012 R8 2.85239 0.00000 0.00000 0.00000 0.00000 2.85239 R9 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R10 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R11 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R12 2.85239 0.00000 -0.00001 0.00000 0.00000 2.85239 R13 2.06011 0.00000 0.00000 0.00001 0.00001 2.06012 R14 2.06011 0.00000 0.00000 0.00001 0.00001 2.06011 R15 2.06011 0.00000 0.00000 0.00001 0.00001 2.06012 R16 2.85239 0.00000 0.00000 0.00002 0.00002 2.85241 A1 1.92064 0.00000 0.00000 0.00002 0.00002 1.92066 A2 1.92065 0.00000 0.00000 -0.00001 -0.00001 1.92064 A3 1.90051 0.00000 0.00000 0.00001 0.00000 1.90051 A4 1.92067 0.00000 0.00000 -0.00002 -0.00001 1.92065 A5 1.90049 0.00000 0.00001 -0.00001 0.00000 1.90049 A6 1.90050 0.00000 -0.00001 0.00001 0.00001 1.90051 A7 1.92064 0.00000 -0.00001 0.00001 0.00001 1.92065 A8 1.92065 0.00000 0.00001 -0.00002 -0.00001 1.92064 A9 1.90053 0.00000 -0.00001 0.00000 -0.00001 1.90052 A10 1.92065 0.00000 0.00000 0.00000 0.00000 1.92065 A11 1.90051 0.00000 -0.00001 0.00004 0.00004 1.90055 A12 1.90050 0.00000 0.00001 -0.00003 -0.00003 1.90047 A13 1.92065 0.00000 0.00000 0.00001 0.00001 1.92066 A14 1.92064 0.00000 0.00001 -0.00001 0.00000 1.92064 A15 1.90052 0.00000 -0.00001 0.00005 0.00004 1.90055 A16 1.92066 0.00000 0.00001 -0.00002 -0.00001 1.92065 A17 1.90050 0.00000 0.00000 -0.00003 -0.00003 1.90048 A18 1.90050 0.00000 -0.00001 0.00000 -0.00001 1.90049 A19 1.92067 0.00000 0.00000 0.00000 0.00000 1.92067 A20 1.92065 0.00000 0.00001 -0.00004 -0.00003 1.92061 A21 1.90050 0.00000 0.00000 0.00001 0.00001 1.90051 A22 1.92066 0.00000 0.00000 0.00000 0.00000 1.92065 A23 1.90050 0.00000 0.00000 0.00001 0.00001 1.90051 A24 1.90050 0.00000 0.00000 0.00001 0.00002 1.90051 A25 1.91061 0.00000 0.00001 -0.00002 -0.00001 1.91061 A26 1.91063 0.00000 0.00000 0.00002 0.00002 1.91065 A27 1.91064 0.00000 -0.00001 0.00001 0.00000 1.91064 A28 1.91063 0.00000 0.00000 -0.00002 -0.00002 1.91061 A29 1.91063 0.00000 0.00000 0.00000 0.00000 1.91064 A30 1.91064 0.00000 -0.00001 0.00001 0.00000 1.91065 D1 3.14158 0.00000 0.00001 0.00002 0.00004 -3.14157 D2 -1.04723 0.00000 0.00002 0.00000 0.00002 -1.04721 D3 1.04718 0.00000 0.00000 0.00003 0.00004 1.04722 D4 -1.04723 0.00000 0.00001 0.00005 0.00006 -1.04717 D5 1.04715 0.00000 0.00002 0.00003 0.00004 1.04720 D6 3.14156 0.00000 0.00000 0.00006 0.00006 -3.14156 D7 1.04718 0.00000 0.00001 0.00003 0.00005 1.04722 D8 3.14156 0.00000 0.00002 0.00001 0.00003 3.14159 D9 -1.04722 0.00000 0.00001 0.00004 0.00005 -1.04717 D10 1.04726 0.00000 -0.00001 -0.00003 -0.00004 1.04722 D11 -1.04712 0.00000 -0.00001 -0.00004 -0.00005 -1.04717 D12 -3.14153 0.00000 0.00000 -0.00004 -0.00004 -3.14157 D13 -3.14153 0.00000 -0.00002 0.00000 -0.00002 -3.14155 D14 1.04727 0.00000 -0.00003 0.00000 -0.00003 1.04725 D15 -1.04713 0.00000 -0.00002 0.00000 -0.00002 -1.04715 D16 -1.04714 0.00000 -0.00002 0.00001 -0.00001 -1.04715 D17 -3.14152 0.00000 -0.00002 0.00001 -0.00002 -3.14154 D18 1.04725 0.00000 -0.00001 0.00000 -0.00001 1.04724 D19 1.04726 0.00000 -0.00001 0.00008 0.00006 1.04732 D20 -3.14155 0.00000 0.00000 0.00005 0.00005 -3.14150 D21 -1.04715 0.00000 0.00000 0.00005 0.00005 -1.04711 D22 -3.14153 0.00000 -0.00002 0.00010 0.00008 -3.14145 D23 -1.04716 0.00000 -0.00001 0.00008 0.00007 -1.04709 D24 1.04725 0.00000 -0.00001 0.00007 0.00006 1.04731 D25 -1.04713 0.00000 -0.00002 0.00007 0.00005 -1.04708 D26 1.04724 0.00000 0.00000 0.00004 0.00004 1.04728 D27 -3.14154 0.00000 -0.00001 0.00004 0.00003 -3.14151 D28 1.04730 0.00000 -0.00009 0.00013 0.00004 1.04735 D29 -1.04708 0.00000 -0.00010 0.00016 0.00005 -1.04702 D30 -3.14148 0.00000 -0.00010 0.00017 0.00007 -3.14141 D31 -3.14147 0.00000 -0.00009 0.00015 0.00006 -3.14142 D32 1.04733 0.00000 -0.00011 0.00017 0.00006 1.04740 D33 -1.04707 0.00000 -0.00010 0.00019 0.00009 -1.04698 D34 -1.04708 0.00000 -0.00010 0.00017 0.00007 -1.04701 D35 -3.14146 0.00000 -0.00011 0.00019 0.00008 -3.14138 D36 1.04732 0.00000 -0.00011 0.00021 0.00010 1.04742 Item Value Threshold Converged? Maximum Force 0.000004 0.000015 YES RMS Force 0.000002 0.000010 YES Maximum Displacement 0.000168 0.000060 NO RMS Displacement 0.000045 0.000040 NO Predicted change in Energy=-8.802209D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.021425 0.531207 1.232434 2 1 0 -0.389874 1.557175 1.222842 3 1 0 -0.390096 0.010012 2.116115 4 1 0 1.068681 0.525565 1.222919 5 6 0 -0.021630 -1.603465 0.000098 6 1 0 -0.390328 -2.108071 0.893347 7 1 0 -0.390156 -2.108175 -0.893170 8 1 0 1.068482 -1.592519 0.000209 9 6 0 -2.034020 -0.180162 -0.000085 10 1 0 -2.386928 0.851298 -0.000254 11 1 0 -2.386956 -0.696001 -0.893283 12 1 0 -2.387061 -0.695729 0.893230 13 6 0 -0.021301 0.531121 -1.232456 14 1 0 1.068809 0.525322 -1.222927 15 1 0 -0.390055 0.010000 -2.116148 16 1 0 -0.389574 1.557157 -1.222866 17 7 0 -0.524599 -0.180312 -0.000006 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090164 0.000000 3 H 1.090162 1.786518 0.000000 4 H 1.090161 1.786505 1.786512 0.000000 5 C 2.464848 3.408863 2.686373 2.686417 0.000000 6 H 2.686421 3.680026 2.445697 3.028756 1.090165 7 H 3.408884 4.232292 3.680015 3.680030 1.090170 8 H 2.686352 3.679973 3.028632 2.445669 1.090167 9 C 2.464892 2.686467 2.686439 3.408892 2.464854 10 H 2.686557 2.445905 3.028880 3.680147 3.408885 11 H 3.408878 3.680098 3.679997 4.232252 2.686333 12 H 2.686386 3.028692 2.445688 3.680001 2.686435 13 C 2.464890 2.686470 3.408884 2.686439 2.464882 14 H 2.686530 3.028905 3.680102 2.445846 2.686370 15 H 3.408892 3.680028 4.232262 3.680093 2.686540 16 H 2.686374 2.445708 3.680006 3.028622 3.408893 17 N 1.509421 2.128936 2.128915 2.128931 1.509417 6 7 8 9 10 6 H 0.000000 7 H 1.786517 0.000000 8 H 1.786509 1.786519 0.000000 9 C 2.686406 2.686471 3.408852 0.000000 10 H 3.680054 3.680065 4.232269 1.090162 0.000000 11 H 3.028615 2.445699 3.679962 1.090164 1.786516 12 H 2.445742 3.028838 3.680013 1.090165 1.786507 13 C 3.408893 2.686457 2.686435 2.464894 2.686453 14 H 3.680008 3.028634 2.445673 3.408900 3.680124 15 H 3.680120 2.445882 3.028921 2.686356 3.028579 16 H 4.232287 3.680130 3.679986 2.686573 2.445902 17 N 2.128935 2.128960 2.128904 1.509422 2.128965 11 12 13 14 15 11 H 0.000000 12 H 1.786513 0.000000 13 C 2.686483 3.408889 0.000000 14 H 3.680028 4.232272 1.090167 0.000000 15 H 2.445700 3.680006 1.090164 1.786528 0.000000 16 H 3.029007 3.680124 1.090169 1.786495 1.786519 17 N 2.128909 2.128918 1.509430 2.128945 2.128938 16 17 16 H 0.000000 17 N 2.128947 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 0.086777 -1.259291 -0.827653 2 1 0 -0.341227 -1.065353 -1.811349 3 1 0 1.134055 -1.545739 -0.925675 4 1 0 -0.471614 -2.050194 -0.326529 5 6 0 0.589622 -0.254135 1.366038 6 1 0 1.633003 -0.548369 1.250960 7 1 0 0.522136 0.660518 1.955382 8 1 0 0.027353 -1.052886 1.850098 9 6 0 0.769485 1.104719 -0.682540 10 1 0 0.336151 1.280465 -1.667318 11 1 0 0.700710 2.008807 -0.077270 12 1 0 1.811439 0.799860 -0.781795 13 6 0 -1.445882 0.408711 0.144154 14 1 0 -1.992340 -0.395070 0.637898 15 1 0 -1.497541 1.318366 0.742750 16 1 0 -1.862089 0.589533 -0.847079 17 7 0 -0.000007 0.000006 -0.000011 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6174849 4.6174660 4.6173753 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 213.0901744260 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: "\\ic.ac.uk\homes\nl411\Desktop\Mini Project\nl_mlc1_opt_631g_dp_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.917240 0.256514 -0.161233 0.258601 Ang= 46.95 deg. Keep R1 ints in memory in canonical form, NReq=43473520. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -214.181272973 A.U. after 6 cycles NFock= 6 Conv=0.70D-09 -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 -0.000000387 0.000004022 -0.000002571 2 1 -0.000004484 -0.000003594 0.000003300 3 1 -0.000003771 0.000003000 0.000001455 4 1 0.000003475 -0.000000389 -0.000001095 5 6 0.000010248 -0.000002646 -0.000002742 6 1 -0.000000042 -0.000000946 -0.000000481 7 1 -0.000000521 0.000006030 0.000001749 8 1 -0.000001968 -0.000000711 -0.000000489 9 6 -0.000002541 -0.000004336 -0.000001228 10 1 0.000006870 0.000003222 0.000000857 11 1 -0.000001157 0.000002108 -0.000000845 12 1 0.000000996 0.000000662 0.000000071 13 6 -0.000000647 0.000004040 0.000002263 14 1 -0.000000935 -0.000005194 0.000003346 15 1 0.000002223 0.000000115 -0.000000189 16 1 -0.000003100 -0.000001698 -0.000002795 17 7 -0.000004257 -0.000003684 -0.000000605 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010248 RMS 0.000003074 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000012536 RMS 0.000003136 Search for a local minimum. Step number 21 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 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 DE= -5.22D-07 DEPred=-8.80D-10 R= 5.93D+02 Trust test= 5.93D+02 RLast= 3.29D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 1 -1 -1 -1 1 1 -1 1 1 -1 -1 -1 1 1 1 1 ITU= 0 Eigenvalues --- 0.00186 0.00337 0.00506 0.01253 0.03444 Eigenvalues --- 0.04428 0.05258 0.05692 0.05765 0.05971 Eigenvalues --- 0.06089 0.06455 0.06723 0.07667 0.09259 Eigenvalues --- 0.11460 0.13363 0.14087 0.15496 0.15884 Eigenvalues --- 0.16338 0.17152 0.18432 0.19037 0.20605 Eigenvalues --- 0.23517 0.24479 0.26628 0.31094 0.33094 Eigenvalues --- 0.33642 0.35133 0.36581 0.36804 0.37117 Eigenvalues --- 0.37309 0.37395 0.37841 0.39209 0.43382 Eigenvalues --- 0.47997 0.50755 0.56658 0.73660 1.19792 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 17 RFO step: Lambda=-1.39740537D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.29588 0.28040 0.22242 0.00910 0.19220 Iteration 1 RMS(Cart)= 0.00004837 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 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 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R3 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R4 2.85239 0.00000 0.00001 -0.00001 -0.00001 2.85239 R5 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R6 2.06012 0.00000 0.00000 0.00000 -0.00001 2.06012 R7 2.06012 0.00000 0.00000 -0.00001 0.00000 2.06011 R8 2.85239 0.00000 0.00000 0.00000 0.00000 2.85238 R9 2.06011 0.00000 0.00000 0.00000 0.00000 2.06010 R10 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R11 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R12 2.85239 0.00000 0.00000 0.00000 0.00000 2.85239 R13 2.06012 0.00000 -0.00001 0.00000 -0.00001 2.06011 R14 2.06011 0.00000 -0.00001 0.00001 0.00000 2.06011 R15 2.06012 0.00000 0.00000 0.00000 0.00000 2.06012 R16 2.85241 0.00000 -0.00002 -0.00001 -0.00003 2.85238 A1 1.92066 0.00000 -0.00002 0.00000 -0.00001 1.92065 A2 1.92064 0.00000 0.00000 0.00000 0.00000 1.92064 A3 1.90051 0.00000 0.00000 -0.00001 0.00000 1.90051 A4 1.92065 0.00000 0.00002 -0.00002 0.00000 1.92066 A5 1.90049 0.00000 0.00000 0.00002 0.00002 1.90050 A6 1.90051 0.00000 -0.00001 0.00000 -0.00001 1.90050 A7 1.92065 0.00000 -0.00002 0.00002 0.00000 1.92064 A8 1.92064 0.00000 0.00001 0.00001 0.00002 1.92066 A9 1.90052 0.00000 0.00002 -0.00002 0.00000 1.90051 A10 1.92065 0.00000 0.00000 0.00001 0.00000 1.92065 A11 1.90055 -0.00001 -0.00003 0.00000 -0.00002 1.90052 A12 1.90047 0.00000 0.00002 -0.00002 0.00001 1.90048 A13 1.92066 0.00000 -0.00001 0.00001 0.00000 1.92066 A14 1.92064 0.00000 0.00000 0.00000 0.00000 1.92065 A15 1.90055 -0.00001 -0.00003 -0.00001 -0.00004 1.90051 A16 1.92065 0.00000 0.00001 0.00000 0.00000 1.92065 A17 1.90048 0.00000 0.00001 0.00001 0.00002 1.90050 A18 1.90049 0.00000 0.00002 -0.00001 0.00001 1.90050 A19 1.92067 0.00000 0.00001 0.00000 0.00001 1.92068 A20 1.92061 0.00000 0.00003 0.00000 0.00002 1.92064 A21 1.90051 -0.00001 -0.00001 -0.00001 -0.00002 1.90049 A22 1.92065 0.00000 0.00000 -0.00001 0.00000 1.92065 A23 1.90051 0.00000 -0.00002 0.00000 -0.00001 1.90049 A24 1.90051 0.00000 -0.00001 0.00002 0.00001 1.90052 A25 1.91061 0.00000 0.00001 0.00000 0.00001 1.91061 A26 1.91065 -0.00001 -0.00002 0.00000 -0.00001 1.91064 A27 1.91064 0.00000 0.00000 0.00000 0.00000 1.91064 A28 1.91061 0.00001 0.00002 0.00000 0.00002 1.91063 A29 1.91064 -0.00001 0.00000 -0.00001 -0.00001 1.91062 A30 1.91065 0.00000 -0.00001 0.00001 0.00001 1.91065 D1 -3.14157 0.00000 -0.00003 0.00003 0.00001 -3.14157 D2 -1.04721 0.00000 -0.00001 0.00003 0.00002 -1.04719 D3 1.04722 0.00000 -0.00003 0.00005 0.00002 1.04724 D4 -1.04717 0.00000 -0.00005 0.00004 0.00000 -1.04717 D5 1.04720 0.00000 -0.00003 0.00004 0.00001 1.04721 D6 -3.14156 0.00000 -0.00005 0.00006 0.00001 -3.14155 D7 1.04722 0.00000 -0.00002 0.00003 0.00001 1.04723 D8 3.14159 0.00000 -0.00001 0.00003 0.00002 -3.14157 D9 -1.04717 0.00000 -0.00003 0.00005 0.00002 -1.04715 D10 1.04722 0.00000 0.00005 -0.00007 -0.00001 1.04720 D11 -1.04717 0.00000 0.00006 -0.00007 -0.00001 -1.04718 D12 -3.14157 0.00000 0.00006 -0.00008 -0.00002 -3.14159 D13 -3.14155 0.00000 0.00002 -0.00006 -0.00003 -3.14158 D14 1.04725 0.00000 0.00003 -0.00006 -0.00003 1.04722 D15 -1.04715 0.00000 0.00003 -0.00007 -0.00004 -1.04719 D16 -1.04715 0.00000 0.00002 -0.00005 -0.00004 -1.04719 D17 -3.14154 0.00000 0.00002 -0.00005 -0.00003 -3.14157 D18 1.04724 0.00000 0.00002 -0.00007 -0.00004 1.04720 D19 1.04732 0.00000 -0.00004 -0.00005 -0.00009 1.04723 D20 -3.14150 0.00000 -0.00002 -0.00006 -0.00008 -3.14158 D21 -1.04711 0.00000 -0.00003 -0.00006 -0.00008 -1.04719 D22 -3.14145 0.00000 -0.00006 -0.00004 -0.00010 -3.14155 D23 -1.04709 0.00000 -0.00004 -0.00005 -0.00009 -1.04718 D24 1.04731 0.00000 -0.00004 -0.00005 -0.00009 1.04722 D25 -1.04708 0.00000 -0.00003 -0.00004 -0.00007 -1.04715 D26 1.04728 0.00000 -0.00002 -0.00005 -0.00006 1.04722 D27 -3.14151 0.00000 -0.00002 -0.00005 -0.00007 -3.14158 D28 1.04735 0.00000 -0.00002 -0.00004 -0.00005 1.04729 D29 -1.04702 0.00000 -0.00003 -0.00002 -0.00005 -1.04708 D30 -3.14141 0.00000 -0.00004 -0.00003 -0.00007 -3.14147 D31 -3.14142 0.00000 -0.00003 -0.00004 -0.00007 -3.14148 D32 1.04740 0.00000 -0.00004 -0.00003 -0.00007 1.04733 D33 -1.04698 0.00000 -0.00005 -0.00003 -0.00008 -1.04706 D34 -1.04701 0.00000 -0.00004 -0.00004 -0.00007 -1.04709 D35 -3.14138 0.00000 -0.00005 -0.00002 -0.00007 -3.14145 D36 1.04742 0.00000 -0.00006 -0.00003 -0.00009 1.04733 Item Value Threshold Converged? Maximum Force 0.000013 0.000015 YES RMS Force 0.000003 0.000010 YES Maximum Displacement 0.000180 0.000060 NO RMS Displacement 0.000048 0.000040 NO Predicted change in Energy=-1.536660D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.021435 0.531209 1.232428 2 1 0 -0.389904 1.557170 1.222831 3 1 0 -0.390096 0.010025 2.116120 4 1 0 1.068672 0.525584 1.222904 5 6 0 -0.021618 -1.603465 0.000092 6 1 0 -0.390300 -2.108070 0.893348 7 1 0 -0.390179 -2.108162 -0.893164 8 1 0 1.068492 -1.592519 0.000164 9 6 0 -2.034020 -0.180154 -0.000080 10 1 0 -2.386874 0.851322 -0.000162 11 1 0 -2.386989 -0.695906 -0.893318 12 1 0 -2.387070 -0.695776 0.893199 13 6 0 -0.021297 0.531102 -1.232448 14 1 0 1.068809 0.525338 -1.222863 15 1 0 -0.389995 0.009924 -2.116128 16 1 0 -0.389629 1.557117 -1.222914 17 7 0 -0.524599 -0.180317 -0.000008 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090163 0.000000 3 H 1.090162 1.786511 0.000000 4 H 1.090164 1.786508 1.786516 0.000000 5 C 2.464850 3.408861 2.686391 2.686419 0.000000 6 H 2.686417 3.680020 2.445711 3.028753 1.090164 7 H 3.408870 4.232268 3.680014 3.680028 1.090167 8 H 2.686380 3.679996 3.028678 2.445700 1.090165 9 C 2.464876 2.686434 2.686439 3.408879 2.464868 10 H 2.686457 2.445777 3.028787 3.680054 3.408872 11 H 3.408879 3.680053 3.680032 4.232260 2.686415 12 H 2.686410 3.028712 2.445730 3.680024 2.686429 13 C 2.464876 2.686463 3.408876 2.686413 2.464859 14 H 2.686470 3.028851 3.680049 2.445767 2.686346 15 H 3.408871 3.680029 4.232247 3.680047 2.686468 16 H 2.686402 2.445745 3.680032 3.028651 3.408878 17 N 1.509418 2.128929 2.128924 2.128925 1.509417 6 7 8 9 10 6 H 0.000000 7 H 1.786512 0.000000 8 H 1.786517 1.786518 0.000000 9 C 2.686427 2.686452 3.408864 0.000000 10 H 3.680037 3.680053 4.232246 1.090160 0.000000 11 H 3.028721 2.445755 3.680024 1.090165 1.786517 12 H 2.445745 3.028779 3.680023 1.090164 1.786506 13 C 3.408871 2.686429 2.686399 2.464887 2.686451 14 H 3.679971 3.028642 2.445632 3.408880 3.680082 15 H 3.680060 2.445798 3.028811 2.686374 3.028661 16 H 4.232276 3.680082 3.679978 2.686532 2.445865 17 N 2.128933 2.128940 2.128909 1.509421 2.128930 11 12 13 14 15 11 H 0.000000 12 H 1.786516 0.000000 13 C 2.686458 3.408883 0.000000 14 H 3.680024 4.232249 1.090163 0.000000 15 H 2.445700 3.679996 1.090162 1.786527 0.000000 16 H 3.028893 3.680113 1.090168 1.786507 1.786515 17 N 2.128927 2.128923 1.509416 2.128914 2.128914 16 17 16 H 0.000000 17 N 2.128941 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 -0.142008 -1.276399 -0.793079 2 1 0 -0.014817 -1.050083 -1.851880 3 1 0 0.622964 -1.981409 -0.467147 4 1 0 -1.133795 -1.693120 -0.616565 5 6 0 -0.173933 -0.298621 1.469313 6 1 0 0.591305 -1.011210 1.777672 7 1 0 -0.069676 0.628808 2.032758 8 1 0 -1.165463 -0.722961 1.628260 9 6 0 1.369892 0.588648 -0.235073 10 1 0 1.485336 0.800538 -1.298193 11 1 0 1.462199 1.509185 0.341601 12 1 0 2.123138 -0.130851 0.086484 13 6 0 -1.053950 0.986371 -0.441157 14 1 0 -2.038640 0.552097 -0.267235 15 1 0 -0.942756 1.903875 0.137008 16 1 0 -0.919818 1.195074 -1.502720 17 7 0 0.000002 0.000009 -0.000009 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6175019 4.6174786 4.6174352 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 213.0907848269 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: "\\ic.ac.uk\homes\nl411\Desktop\Mini Project\nl_mlc1_opt_631g_dp_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.951365 0.017612 0.212929 0.221937 Ang= 35.89 deg. Keep R1 ints in memory in canonical form, NReq=43473520. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -214.181273105 A.U. after 6 cycles NFock= 6 Conv=0.60D-09 -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 -0.000002921 0.000006511 0.000000705 2 1 -0.000003719 -0.000001637 -0.000001057 3 1 -0.000001388 -0.000001878 0.000000611 4 1 0.000001779 -0.000000947 0.000000127 5 6 0.000003124 -0.000004011 -0.000002519 6 1 -0.000000185 0.000002926 0.000002082 7 1 0.000000343 0.000002618 0.000001331 8 1 -0.000000190 -0.000000045 0.000001336 9 6 0.000004363 -0.000002662 0.000001931 10 1 -0.000002859 0.000004162 -0.000003264 11 1 -0.000003111 0.000002372 -0.000002258 12 1 0.000001075 -0.000000635 0.000000710 13 6 -0.000000448 0.000003502 -0.000003613 14 1 0.000001566 -0.000001261 -0.000000887 15 1 0.000001562 -0.000001202 -0.000000145 16 1 -0.000001553 -0.000002061 0.000000471 17 7 0.000002562 -0.000005753 0.000004439 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006511 RMS 0.000002519 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000005128 RMS 0.000001774 Search for a local minimum. Step number 22 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 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 DE= -1.32D-07 DEPred=-1.54D-09 R= 8.60D+01 Trust test= 8.60D+01 RLast= 3.52D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 1 -1 -1 -1 1 1 -1 1 1 -1 -1 -1 1 1 1 ITU= 1 0 Eigenvalues --- 0.00101 0.00258 0.00475 0.01340 0.03950 Eigenvalues --- 0.04810 0.05193 0.05557 0.05720 0.05895 Eigenvalues --- 0.05952 0.06092 0.06763 0.07626 0.09330 Eigenvalues --- 0.12695 0.13409 0.14719 0.15247 0.15545 Eigenvalues --- 0.16068 0.17856 0.19238 0.19804 0.24402 Eigenvalues --- 0.26458 0.27538 0.29459 0.30607 0.33372 Eigenvalues --- 0.34514 0.35239 0.36556 0.37140 0.37287 Eigenvalues --- 0.37389 0.38276 0.38742 0.42462 0.47591 Eigenvalues --- 0.52920 0.55228 0.64625 0.77206 1.36711 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 18 RFO step: Lambda=-4.51030405D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.21280 0.01167 0.22434 0.08538 0.46582 Iteration 1 RMS(Cart)= 0.00010507 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06011 0.00000 0.00000 -0.00001 -0.00001 2.06010 R2 2.06011 0.00000 0.00000 0.00001 0.00000 2.06011 R3 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R4 2.85239 0.00000 0.00001 -0.00002 -0.00001 2.85237 R5 2.06011 0.00000 0.00000 -0.00001 0.00000 2.06011 R6 2.06012 0.00000 0.00000 -0.00001 -0.00001 2.06011 R7 2.06011 0.00000 0.00000 -0.00001 -0.00001 2.06011 R8 2.85238 0.00000 0.00000 -0.00002 -0.00001 2.85237 R9 2.06010 0.00001 0.00000 0.00001 0.00001 2.06012 R10 2.06011 0.00000 0.00000 -0.00001 -0.00001 2.06010 R11 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R12 2.85239 0.00000 0.00000 -0.00002 -0.00002 2.85237 R13 2.06011 0.00000 0.00000 0.00001 0.00000 2.06012 R14 2.06011 0.00000 -0.00001 0.00001 0.00001 2.06012 R15 2.06012 0.00000 0.00000 0.00000 -0.00001 2.06011 R16 2.85238 0.00000 0.00000 -0.00001 -0.00001 2.85238 A1 1.92065 0.00000 -0.00001 0.00000 0.00000 1.92065 A2 1.92064 0.00000 0.00000 0.00002 0.00002 1.92066 A3 1.90051 0.00000 0.00001 -0.00002 -0.00001 1.90050 A4 1.92066 0.00000 0.00002 -0.00002 0.00000 1.92066 A5 1.90050 0.00000 -0.00001 0.00002 0.00001 1.90051 A6 1.90050 0.00000 -0.00001 0.00000 -0.00001 1.90049 A7 1.92064 0.00000 -0.00002 0.00003 0.00002 1.92066 A8 1.92066 0.00000 0.00000 0.00000 0.00000 1.92066 A9 1.90051 0.00000 0.00001 -0.00004 -0.00003 1.90049 A10 1.92065 0.00000 0.00000 0.00001 0.00000 1.92066 A11 1.90052 0.00000 -0.00001 -0.00001 -0.00002 1.90050 A12 1.90048 0.00000 0.00002 0.00000 0.00002 1.90050 A13 1.92066 0.00000 -0.00001 -0.00002 -0.00003 1.92063 A14 1.92065 0.00000 0.00001 0.00001 0.00002 1.92066 A15 1.90051 0.00000 0.00000 0.00001 0.00001 1.90052 A16 1.92065 0.00000 0.00001 0.00002 0.00003 1.92068 A17 1.90050 0.00000 0.00000 0.00000 0.00000 1.90050 A18 1.90050 0.00000 0.00000 -0.00003 -0.00002 1.90048 A19 1.92068 0.00000 0.00000 -0.00001 -0.00001 1.92067 A20 1.92064 0.00000 0.00001 0.00000 0.00001 1.92065 A21 1.90049 0.00000 0.00000 0.00000 0.00000 1.90049 A22 1.92065 0.00000 0.00001 -0.00001 0.00000 1.92065 A23 1.90049 0.00000 -0.00001 0.00002 0.00001 1.90050 A24 1.90052 0.00000 -0.00002 0.00000 -0.00002 1.90051 A25 1.91061 0.00000 0.00001 0.00001 0.00002 1.91063 A26 1.91064 0.00000 -0.00001 -0.00001 -0.00002 1.91062 A27 1.91064 0.00000 0.00000 -0.00001 -0.00001 1.91063 A28 1.91063 0.00000 0.00000 0.00000 0.00001 1.91063 A29 1.91062 0.00000 0.00001 0.00001 0.00001 1.91064 A30 1.91065 0.00000 -0.00001 0.00000 -0.00001 1.91064 D1 -3.14157 0.00000 -0.00001 0.00012 0.00010 -3.14146 D2 -1.04719 0.00000 -0.00001 0.00012 0.00011 -1.04707 D3 1.04724 0.00000 -0.00003 0.00011 0.00008 1.04732 D4 -1.04717 0.00000 -0.00002 0.00012 0.00010 -1.04707 D5 1.04721 0.00000 -0.00002 0.00013 0.00011 1.04732 D6 -3.14155 0.00000 -0.00004 0.00011 0.00008 -3.14147 D7 1.04723 0.00000 -0.00001 0.00010 0.00009 1.04732 D8 -3.14157 0.00000 0.00000 0.00011 0.00010 -3.14147 D9 -1.04715 0.00000 -0.00002 0.00010 0.00007 -1.04708 D10 1.04720 0.00000 0.00007 -0.00024 -0.00017 1.04703 D11 -1.04718 0.00000 0.00007 -0.00024 -0.00017 -1.04735 D12 -3.14159 0.00000 0.00008 -0.00025 -0.00017 3.14143 D13 -3.14158 0.00000 0.00005 -0.00023 -0.00018 3.14143 D14 1.04722 0.00000 0.00005 -0.00022 -0.00018 1.04704 D15 -1.04719 0.00000 0.00006 -0.00023 -0.00017 -1.04736 D16 -1.04719 0.00000 0.00005 -0.00022 -0.00017 -1.04736 D17 -3.14157 0.00000 0.00005 -0.00022 -0.00017 3.14144 D18 1.04720 0.00000 0.00006 -0.00023 -0.00017 1.04704 D19 1.04723 0.00000 0.00001 -0.00019 -0.00018 1.04705 D20 -3.14158 0.00000 0.00002 -0.00017 -0.00016 3.14144 D21 -1.04719 0.00000 0.00002 -0.00016 -0.00015 -1.04734 D22 -3.14155 0.00000 -0.00001 -0.00020 -0.00021 3.14143 D23 -1.04718 0.00000 0.00000 -0.00019 -0.00019 -1.04737 D24 1.04722 0.00000 0.00000 -0.00018 -0.00018 1.04704 D25 -1.04715 0.00000 0.00000 -0.00019 -0.00019 -1.04735 D26 1.04722 0.00000 0.00001 -0.00018 -0.00017 1.04704 D27 -3.14158 0.00000 0.00001 -0.00017 -0.00016 3.14145 D28 1.04729 0.00000 -0.00002 -0.00006 -0.00008 1.04721 D29 -1.04708 0.00000 -0.00004 -0.00007 -0.00011 -1.04718 D30 -3.14147 0.00000 -0.00004 -0.00008 -0.00011 -3.14159 D31 -3.14148 0.00000 -0.00002 -0.00006 -0.00008 -3.14156 D32 1.04733 0.00000 -0.00004 -0.00007 -0.00011 1.04722 D33 -1.04706 0.00000 -0.00004 -0.00008 -0.00012 -1.04718 D34 -1.04709 0.00000 -0.00003 -0.00006 -0.00009 -1.04717 D35 -3.14145 0.00000 -0.00005 -0.00007 -0.00012 -3.14157 D36 1.04733 0.00000 -0.00005 -0.00008 -0.00012 1.04721 Item Value Threshold Converged? Maximum Force 0.000005 0.000015 YES RMS Force 0.000002 0.000010 YES Maximum Displacement 0.000358 0.000060 NO RMS Displacement 0.000105 0.000040 NO Predicted change in Energy=-1.525711D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.021450 0.531218 1.232420 2 1 0 -0.390003 1.557143 1.222839 3 1 0 -0.390045 0.010000 2.116122 4 1 0 1.068658 0.525665 1.222858 5 6 0 -0.021633 -1.603482 0.000109 6 1 0 -0.390202 -2.108001 0.893457 7 1 0 -0.390348 -2.108212 -0.893060 8 1 0 1.068475 -1.592576 0.000018 9 6 0 -2.034001 -0.180137 -0.000095 10 1 0 -2.386846 0.851349 -0.000023 11 1 0 -2.386964 -0.695717 -0.893428 12 1 0 -2.387050 -0.695904 0.893100 13 6 0 -0.021278 0.531085 -1.232438 14 1 0 1.068830 0.525408 -1.222795 15 1 0 -0.389880 0.009855 -2.116133 16 1 0 -0.389706 1.557062 -1.222947 17 7 0 -0.524589 -0.180332 -0.000005 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090158 0.000000 3 H 1.090165 1.786506 0.000000 4 H 1.090164 1.786516 1.786518 0.000000 5 C 2.464859 3.408858 2.686366 2.686469 0.000000 6 H 2.686326 3.679914 2.445575 3.028692 1.090162 7 H 3.408863 4.232240 3.679946 3.680098 1.090163 8 H 2.686494 3.680106 3.028767 2.445871 1.090162 9 C 2.464849 2.686343 2.686469 3.408851 2.464860 10 H 2.686354 2.445591 3.028721 3.679948 3.408874 11 H 3.408850 3.679921 3.680097 4.232229 2.686492 12 H 2.686453 3.028720 2.445835 3.680066 2.686322 13 C 2.464859 2.686473 3.408867 2.686349 2.464862 14 H 2.686415 3.028828 3.679990 2.445653 2.686405 15 H 3.408866 3.680059 4.232255 3.679980 2.686436 16 H 2.686410 2.445787 3.680052 3.028625 3.408868 17 N 1.509412 2.128915 2.128925 2.128911 1.509411 6 7 8 9 10 6 H 0.000000 7 H 1.786518 0.000000 8 H 1.786515 1.786514 0.000000 9 C 2.686479 2.686346 3.408862 0.000000 10 H 3.680033 3.680017 4.232258 1.090167 0.000000 11 H 3.028954 2.445735 3.680035 1.090160 1.786501 12 H 2.445694 3.028499 3.679982 1.090163 1.786522 13 C 3.408858 2.686499 2.686344 2.464865 2.686508 14 H 3.679965 3.028841 2.445634 3.408864 3.680096 15 H 3.680074 2.445836 3.028642 2.686419 3.028846 16 H 4.232240 3.680089 3.679966 2.686436 2.445842 17 N 2.128907 2.128918 2.128917 1.509412 2.128935 11 12 13 14 15 11 H 0.000000 12 H 1.786528 0.000000 13 C 2.686343 3.408855 0.000000 14 H 3.679965 4.232224 1.090166 0.000000 15 H 2.445646 3.679982 1.090167 1.786528 0.000000 16 H 3.028636 3.680067 1.090164 1.786515 1.786513 17 N 2.128912 2.128899 1.509413 2.128913 2.128924 16 17 16 H 0.000000 17 N 2.128924 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 0.631182 0.327863 -1.331325 2 1 0 0.707170 1.411000 -1.428723 3 1 0 1.623620 -0.121471 -1.371645 4 1 0 0.005539 -0.075943 -2.127546 5 6 0 -0.111436 -1.497930 0.148719 6 1 0 0.886803 -1.932992 0.096800 7 1 0 -0.567896 -1.723944 1.112575 8 1 0 -0.731377 -1.887655 -0.658895 9 6 0 0.856351 0.553770 1.112800 10 1 0 0.930607 1.635148 0.996303 11 1 0 0.392145 0.311986 2.069096 12 1 0 1.847031 0.102653 1.053632 13 6 0 -1.376096 0.616297 0.069807 14 1 0 -1.986084 0.210127 -0.737288 15 1 0 -1.822889 0.373905 1.034216 16 1 0 -1.284655 1.697202 -0.038545 17 7 0 -0.000003 -0.000002 0.000002 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6175232 4.6175141 4.6174939 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 213.0915504763 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: "\\ic.ac.uk\homes\nl411\Desktop\Mini Project\nl_mlc1_opt_631g_dp_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.787503 -0.547792 0.195692 -0.203636 Ang= -76.09 deg. Keep R1 ints in memory in canonical form, NReq=43473520. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -214.181272912 A.U. after 6 cycles NFock= 6 Conv=0.88D-09 -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 0.000003393 -0.000002314 0.000000308 2 1 0.000001218 0.000003733 -0.000004955 3 1 0.000000880 0.000001168 0.000000058 4 1 -0.000000579 0.000000197 0.000002669 5 6 -0.000000429 -0.000001556 -0.000003589 6 1 -0.000000286 -0.000003324 0.000002544 7 1 0.000001486 0.000001084 0.000000969 8 1 0.000000708 -0.000000852 0.000001300 9 6 -0.000003804 -0.000002309 0.000002952 10 1 0.000001892 -0.000000054 -0.000001522 11 1 -0.000002164 -0.000003795 -0.000000537 12 1 -0.000004063 0.000001305 0.000000573 13 6 -0.000001046 0.000002506 0.000004520 14 1 -0.000000650 -0.000000094 -0.000004184 15 1 0.000001847 0.000000200 -0.000003756 16 1 -0.000001673 0.000001097 -0.000003597 17 7 0.000003272 0.000003006 0.000006246 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006246 RMS 0.000002498 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000008139 RMS 0.000002343 Search for a local minimum. Step number 23 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 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 DE= 1.94D-07 DEPred=-1.53D-09 R=-1.27D+02 Trust test=-1.27D+02 RLast= 8.61D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 1 -1 -1 -1 1 1 -1 1 1 -1 -1 -1 1 1 ITU= 1 1 0 Eigenvalues --- 0.00077 0.00377 0.00840 0.01471 0.04446 Eigenvalues --- 0.04809 0.05119 0.05512 0.05787 0.06018 Eigenvalues --- 0.06244 0.06635 0.07155 0.08217 0.10212 Eigenvalues --- 0.11807 0.13422 0.13775 0.15040 0.15308 Eigenvalues --- 0.17691 0.18556 0.19116 0.20074 0.22656 Eigenvalues --- 0.24080 0.26187 0.29132 0.32578 0.32905 Eigenvalues --- 0.35320 0.36178 0.36680 0.37109 0.37376 Eigenvalues --- 0.37808 0.38607 0.39622 0.42040 0.44639 Eigenvalues --- 0.47459 0.51138 0.65639 0.67964 1.37802 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 21 20 19 RFO step: Lambda=-8.68701629D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.29640 0.22251 0.13512 0.46440 -0.11844 Iteration 1 RMS(Cart)= 0.00007348 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06010 0.00000 0.00001 -0.00001 0.00000 2.06010 R2 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R3 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R4 2.85237 0.00000 0.00001 0.00000 0.00001 2.85239 R5 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R6 2.06011 0.00000 0.00001 0.00000 0.00000 2.06011 R7 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R8 2.85237 0.00000 0.00001 0.00002 0.00002 2.85240 R9 2.06012 0.00000 -0.00001 0.00001 0.00000 2.06012 R10 2.06010 0.00000 0.00001 0.00000 0.00001 2.06011 R11 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R12 2.85237 0.00001 0.00001 0.00002 0.00003 2.85240 R13 2.06012 0.00000 0.00000 0.00000 0.00000 2.06012 R14 2.06012 0.00000 0.00000 0.00001 0.00000 2.06012 R15 2.06011 0.00000 0.00000 0.00000 0.00001 2.06012 R16 2.85238 0.00001 0.00001 0.00000 0.00002 2.85239 A1 1.92065 0.00000 0.00000 0.00001 0.00001 1.92066 A2 1.92066 0.00000 -0.00001 0.00000 -0.00001 1.92066 A3 1.90050 0.00000 0.00001 -0.00002 -0.00001 1.90049 A4 1.92066 0.00000 0.00000 -0.00001 -0.00001 1.92065 A5 1.90051 0.00000 -0.00001 0.00001 0.00000 1.90051 A6 1.90049 0.00000 0.00001 0.00000 0.00001 1.90050 A7 1.92066 0.00000 -0.00001 0.00002 0.00000 1.92067 A8 1.92066 0.00000 -0.00001 0.00001 0.00000 1.92066 A9 1.90049 0.00000 0.00002 -0.00002 0.00000 1.90049 A10 1.92066 0.00000 0.00000 0.00000 0.00000 1.92065 A11 1.90050 0.00000 0.00001 -0.00001 0.00001 1.90051 A12 1.90050 0.00000 -0.00001 0.00000 -0.00001 1.90049 A13 1.92063 0.00000 0.00001 -0.00001 0.00000 1.92063 A14 1.92066 0.00000 -0.00001 0.00001 0.00000 1.92066 A15 1.90052 0.00000 0.00000 -0.00001 0.00000 1.90052 A16 1.92068 0.00000 -0.00002 0.00000 -0.00002 1.92066 A17 1.90050 0.00000 0.00000 0.00001 0.00001 1.90050 A18 1.90048 0.00001 0.00001 0.00001 0.00002 1.90049 A19 1.92067 0.00000 0.00000 0.00000 0.00000 1.92067 A20 1.92065 0.00000 -0.00001 0.00001 -0.00001 1.92065 A21 1.90049 0.00000 0.00001 0.00000 0.00001 1.90050 A22 1.92065 0.00000 0.00000 -0.00001 0.00000 1.92064 A23 1.90050 0.00000 0.00000 0.00000 -0.00001 1.90050 A24 1.90051 0.00000 0.00000 0.00001 0.00001 1.90052 A25 1.91063 0.00000 -0.00002 0.00001 -0.00001 1.91063 A26 1.91062 0.00000 0.00001 0.00000 0.00001 1.91063 A27 1.91063 0.00000 0.00001 0.00000 0.00001 1.91064 A28 1.91063 0.00000 -0.00001 0.00000 -0.00001 1.91063 A29 1.91064 0.00000 0.00000 0.00000 -0.00001 1.91063 A30 1.91064 0.00000 0.00001 0.00000 0.00000 1.91064 D1 -3.14146 0.00000 -0.00009 -0.00003 -0.00011 -3.14157 D2 -1.04707 0.00000 -0.00010 -0.00002 -0.00012 -1.04719 D3 1.04732 0.00000 -0.00008 -0.00003 -0.00010 1.04722 D4 -1.04707 0.00000 -0.00008 -0.00002 -0.00010 -1.04717 D5 1.04732 0.00000 -0.00009 -0.00001 -0.00011 1.04721 D6 -3.14147 0.00000 -0.00008 -0.00002 -0.00009 -3.14157 D7 1.04732 0.00000 -0.00009 -0.00002 -0.00011 1.04722 D8 -3.14147 0.00000 -0.00009 -0.00002 -0.00011 -3.14158 D9 -1.04708 0.00000 -0.00008 -0.00002 -0.00010 -1.04717 D10 1.04703 0.00000 0.00014 -0.00004 0.00010 1.04713 D11 -1.04735 0.00000 0.00014 -0.00004 0.00010 -1.04725 D12 3.14143 0.00000 0.00014 -0.00003 0.00010 3.14153 D13 3.14143 0.00000 0.00014 -0.00003 0.00011 3.14154 D14 1.04704 0.00000 0.00014 -0.00003 0.00011 1.04716 D15 -1.04736 0.00000 0.00014 -0.00003 0.00011 -1.04725 D16 -1.04736 0.00000 0.00014 -0.00003 0.00011 -1.04725 D17 3.14144 0.00000 0.00014 -0.00003 0.00011 3.14155 D18 1.04704 0.00000 0.00014 -0.00003 0.00011 1.04714 D19 1.04705 0.00000 0.00015 -0.00001 0.00013 1.04719 D20 3.14144 0.00000 0.00013 0.00000 0.00013 3.14157 D21 -1.04734 0.00000 0.00013 -0.00001 0.00012 -1.04722 D22 3.14143 0.00000 0.00017 -0.00003 0.00014 3.14157 D23 -1.04737 0.00000 0.00015 -0.00002 0.00013 -1.04724 D24 1.04704 0.00000 0.00015 -0.00003 0.00012 1.04716 D25 -1.04735 0.00000 0.00015 -0.00002 0.00013 -1.04722 D26 1.04704 0.00000 0.00014 -0.00001 0.00012 1.04717 D27 3.14145 0.00000 0.00013 -0.00002 0.00011 3.14156 D28 1.04721 0.00000 0.00005 -0.00002 0.00004 1.04725 D29 -1.04718 0.00000 0.00007 -0.00002 0.00005 -1.04714 D30 -3.14159 0.00000 0.00007 -0.00002 0.00005 -3.14153 D31 -3.14156 0.00000 0.00006 -0.00002 0.00004 -3.14153 D32 1.04722 0.00000 0.00007 -0.00003 0.00004 1.04727 D33 -1.04718 0.00000 0.00008 -0.00003 0.00005 -1.04713 D34 -1.04717 0.00000 0.00006 -0.00003 0.00003 -1.04714 D35 -3.14157 0.00000 0.00008 -0.00004 0.00004 -3.14153 D36 1.04721 0.00000 0.00008 -0.00003 0.00005 1.04726 Item Value Threshold Converged? Maximum Force 0.000008 0.000015 YES RMS Force 0.000002 0.000010 YES Maximum Displacement 0.000239 0.000060 NO RMS Displacement 0.000073 0.000040 NO Predicted change in Energy=-1.503415D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.021436 0.531212 1.232433 2 1 0 -0.389905 1.557168 1.222806 3 1 0 -0.390104 0.010039 2.116131 4 1 0 1.068672 0.525575 1.222922 5 6 0 -0.021618 -1.603482 0.000094 6 1 0 -0.390259 -2.108046 0.893390 7 1 0 -0.390239 -2.108181 -0.893134 8 1 0 1.068491 -1.592554 0.000102 9 6 0 -2.034017 -0.180151 -0.000080 10 1 0 -2.386872 0.851332 -0.000126 11 1 0 -2.386988 -0.695843 -0.893349 12 1 0 -2.387068 -0.695819 0.893173 13 6 0 -0.021292 0.531105 -1.232446 14 1 0 1.068817 0.525398 -1.222844 15 1 0 -0.389939 0.009898 -2.116135 16 1 0 -0.389685 1.557097 -1.222935 17 7 0 -0.524590 -0.180324 -0.000003 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090159 0.000000 3 H 1.090165 1.786515 0.000000 4 H 1.090164 1.786513 1.786512 0.000000 5 C 2.464868 3.408866 2.686419 2.686433 0.000000 6 H 2.686385 3.679987 2.445686 3.028701 1.090164 7 H 3.408877 4.232255 3.680018 3.680052 1.090165 8 H 2.686440 3.680037 3.028759 2.445763 1.090164 9 C 2.464875 2.686417 2.686443 3.408880 2.464877 10 H 2.686441 2.445740 3.028762 3.680047 3.408891 11 H 3.408878 3.680016 3.680053 4.232263 2.686452 12 H 2.686432 3.028741 2.445758 3.680037 2.686409 13 C 2.464879 2.686437 3.408885 2.686426 2.464876 14 H 2.686461 3.028800 3.680055 2.445766 2.686402 15 H 3.408881 3.680024 4.232267 3.680051 2.686463 16 H 2.686424 2.445741 3.680047 3.028705 3.408889 17 N 1.509418 2.128915 2.128931 2.128925 1.509424 6 7 8 9 10 6 H 0.000000 7 H 1.786523 0.000000 8 H 1.786517 1.786515 0.000000 9 C 2.686449 2.686419 3.408876 0.000000 10 H 3.680048 3.680044 4.232270 1.090167 0.000000 11 H 3.028808 2.445753 3.680038 1.090163 1.786504 12 H 2.445737 3.028693 3.680026 1.090165 1.786521 13 C 3.408875 2.686463 2.686396 2.464888 2.686471 14 H 3.679996 3.028744 2.445673 3.408890 3.680090 15 H 3.680072 2.445812 3.028751 2.686410 3.028737 16 H 4.232269 3.680086 3.679999 2.686490 2.445838 17 N 2.128922 2.128936 2.128920 1.509427 2.128945 11 12 13 14 15 11 H 0.000000 12 H 1.786522 0.000000 13 C 2.686430 3.408884 0.000000 14 H 3.680026 4.232262 1.090166 0.000000 15 H 2.445707 3.680013 1.090167 1.786527 0.000000 16 H 3.028793 3.680092 1.090167 1.786514 1.786513 17 N 2.128933 2.128925 1.509422 2.128927 2.128928 16 17 16 H 0.000000 17 N 2.128941 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 0.249479 -0.935519 -1.157976 2 1 0 0.260123 -0.357855 -2.082442 3 1 0 1.211663 -1.427241 -1.013507 4 1 0 -0.548342 -1.677742 -1.190304 5 6 0 -0.017334 -0.786989 1.287903 6 1 0 0.946913 -1.279889 1.413338 7 1 0 -0.197968 -0.102829 2.117213 8 1 0 -0.813112 -1.530336 1.236613 9 6 0 1.098086 1.034083 0.056989 10 1 0 1.102157 1.596458 -0.876918 11 1 0 0.908732 1.704134 0.895817 12 1 0 2.053684 0.527080 0.192047 13 6 0 -1.330227 0.688424 -0.186912 14 1 0 -2.115783 -0.066414 -0.226705 15 1 0 -1.500687 1.361187 0.653800 16 1 0 -1.307382 1.253439 -1.118953 17 7 0 -0.000003 0.000003 -0.000003 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6174660 4.6174479 4.6174287 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 213.0902930587 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: "\\ic.ac.uk\homes\nl411\Desktop\Mini Project\nl_mlc1_opt_631g_dp_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.889802 0.436521 -0.126042 0.042597 Ang= 54.30 deg. Keep R1 ints in memory in canonical form, NReq=43473520. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -214.181273677 A.U. after 6 cycles NFock= 6 Conv=0.46D-09 -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 0.000006770 -0.000001686 0.000005800 2 1 0.000001446 0.000006016 -0.000000636 3 1 -0.000000056 0.000000514 0.000002141 4 1 -0.000000015 0.000001452 0.000001234 5 6 -0.000003539 0.000005005 -0.000001064 6 1 -0.000001310 0.000001928 -0.000002819 7 1 -0.000000562 -0.000001757 0.000001912 8 1 0.000001163 -0.000001126 0.000001176 9 6 0.000000130 0.000007263 0.000002708 10 1 0.000003519 -0.000002825 0.000003040 11 1 0.000004519 -0.000001392 -0.000000188 12 1 0.000000348 0.000002020 0.000000532 13 6 0.000000561 0.000005164 0.000002011 14 1 -0.000002573 -0.000001417 -0.000002078 15 1 0.000001433 -0.000000734 0.000001891 16 1 -0.000000677 -0.000001647 0.000000395 17 7 -0.000011158 -0.000016778 -0.000016056 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016778 RMS 0.000004486 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000012656 RMS 0.000002509 Search for a local minimum. Step number 24 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 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 DE= -7.66D-07 DEPred=-1.50D-09 R= 5.09D+02 Trust test= 5.09D+02 RLast= 6.09D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 -1 1 -1 -1 -1 1 1 -1 1 1 -1 -1 -1 1 ITU= 1 1 1 0 Eigenvalues --- 0.00153 0.00313 0.00713 0.01266 0.03801 Eigenvalues --- 0.05034 0.05256 0.05544 0.05714 0.05856 Eigenvalues --- 0.06107 0.06538 0.07157 0.08120 0.10771 Eigenvalues --- 0.12844 0.13418 0.14346 0.15385 0.16301 Eigenvalues --- 0.18136 0.18919 0.20371 0.20890 0.23957 Eigenvalues --- 0.27248 0.27823 0.30554 0.32464 0.34134 Eigenvalues --- 0.34994 0.35403 0.36712 0.37077 0.37373 Eigenvalues --- 0.37534 0.40101 0.40175 0.43807 0.46066 Eigenvalues --- 0.51161 0.56490 0.63577 1.27191 1.47029 En-DIIS/RFO-DIIS IScMMF= 0 using points: 24 23 22 21 20 RFO step: Lambda=-5.67072467D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.29492 0.12997 0.23603 0.09336 0.24571 Iteration 1 RMS(Cart)= 0.00003163 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06010 0.00001 0.00001 0.00000 0.00000 2.06010 R2 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R3 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R4 2.85239 0.00001 0.00000 0.00002 0.00002 2.85241 R5 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R6 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R7 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R8 2.85240 -0.00001 -0.00001 0.00002 0.00001 2.85241 R9 2.06012 0.00000 -0.00001 0.00001 0.00000 2.06012 R10 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R11 2.06011 0.00000 0.00000 0.00001 0.00000 2.06012 R12 2.85240 -0.00001 -0.00001 0.00001 0.00000 2.85240 R13 2.06012 0.00000 0.00000 0.00000 0.00000 2.06012 R14 2.06012 0.00000 -0.00001 0.00000 0.00000 2.06012 R15 2.06012 0.00000 0.00000 0.00000 0.00000 2.06011 R16 2.85239 0.00000 0.00000 0.00001 0.00000 2.85240 A1 1.92066 0.00000 -0.00001 0.00001 0.00000 1.92066 A2 1.92066 0.00000 0.00000 -0.00001 -0.00001 1.92064 A3 1.90049 0.00000 0.00001 -0.00001 0.00000 1.90050 A4 1.92065 0.00000 0.00001 0.00001 0.00002 1.92066 A5 1.90051 0.00000 -0.00001 0.00001 0.00000 1.90051 A6 1.90050 0.00000 0.00000 0.00000 0.00000 1.90050 A7 1.92067 0.00000 -0.00001 0.00000 -0.00001 1.92066 A8 1.92066 0.00000 0.00000 0.00000 0.00000 1.92066 A9 1.90049 0.00000 0.00002 -0.00002 0.00000 1.90049 A10 1.92065 0.00000 0.00000 0.00000 0.00000 1.92065 A11 1.90051 0.00000 0.00000 -0.00001 0.00000 1.90051 A12 1.90049 0.00000 0.00000 0.00001 0.00001 1.90050 A13 1.92063 0.00000 0.00001 -0.00001 0.00000 1.92063 A14 1.92066 0.00000 -0.00001 0.00002 0.00001 1.92067 A15 1.90052 0.00000 0.00000 0.00000 0.00000 1.90052 A16 1.92066 0.00000 0.00000 0.00001 0.00001 1.92067 A17 1.90050 -0.00001 0.00000 -0.00003 -0.00003 1.90047 A18 1.90049 0.00000 0.00000 0.00001 0.00001 1.90051 A19 1.92067 0.00000 0.00000 -0.00001 -0.00001 1.92066 A20 1.92065 0.00000 0.00000 0.00002 0.00002 1.92067 A21 1.90050 0.00000 0.00000 0.00001 0.00001 1.90050 A22 1.92064 0.00000 0.00001 0.00000 0.00000 1.92064 A23 1.90050 0.00000 0.00000 0.00000 0.00000 1.90050 A24 1.90052 0.00000 0.00000 -0.00001 -0.00002 1.90050 A25 1.91063 0.00000 -0.00001 0.00002 0.00001 1.91064 A26 1.91063 0.00000 0.00000 -0.00001 -0.00001 1.91062 A27 1.91064 0.00000 0.00000 0.00000 0.00000 1.91064 A28 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A29 1.91063 0.00000 0.00000 0.00001 0.00001 1.91064 A30 1.91064 0.00000 0.00000 -0.00001 -0.00001 1.91063 D1 -3.14157 0.00000 0.00001 -0.00005 -0.00005 3.14157 D2 -1.04719 0.00000 0.00001 -0.00005 -0.00004 -1.04723 D3 1.04722 0.00000 0.00001 -0.00007 -0.00006 1.04716 D4 -1.04717 0.00000 0.00000 -0.00005 -0.00005 -1.04722 D5 1.04721 0.00000 0.00000 -0.00004 -0.00004 1.04717 D6 -3.14157 0.00000 0.00000 -0.00007 -0.00006 3.14155 D7 1.04722 0.00000 0.00001 -0.00004 -0.00003 1.04719 D8 -3.14158 0.00000 0.00000 -0.00003 -0.00002 3.14158 D9 -1.04717 0.00000 0.00001 -0.00006 -0.00005 -1.04722 D10 1.04713 0.00000 0.00004 -0.00010 -0.00005 1.04708 D11 -1.04725 0.00000 0.00004 -0.00010 -0.00005 -1.04731 D12 3.14153 0.00000 0.00004 -0.00008 -0.00004 3.14149 D13 3.14154 0.00000 0.00004 -0.00010 -0.00006 3.14148 D14 1.04716 0.00000 0.00004 -0.00010 -0.00007 1.04709 D15 -1.04725 0.00000 0.00004 -0.00009 -0.00006 -1.04730 D16 -1.04725 0.00000 0.00004 -0.00010 -0.00006 -1.04731 D17 3.14155 0.00000 0.00004 -0.00010 -0.00006 3.14149 D18 1.04714 0.00000 0.00004 -0.00009 -0.00005 1.04709 D19 1.04719 0.00000 0.00002 -0.00002 0.00001 1.04719 D20 3.14157 0.00000 0.00002 0.00000 0.00002 3.14159 D21 -1.04722 0.00000 0.00002 0.00000 0.00002 -1.04720 D22 3.14157 0.00000 0.00004 -0.00005 -0.00001 3.14155 D23 -1.04724 0.00000 0.00003 -0.00003 0.00000 -1.04723 D24 1.04716 0.00000 0.00003 -0.00003 0.00000 1.04716 D25 -1.04722 0.00000 0.00003 -0.00005 -0.00001 -1.04723 D26 1.04717 0.00000 0.00003 -0.00003 0.00000 1.04717 D27 3.14156 0.00000 0.00003 -0.00003 0.00000 3.14156 D28 1.04725 0.00000 0.00003 -0.00001 0.00002 1.04727 D29 -1.04714 0.00000 0.00003 -0.00004 0.00000 -1.04714 D30 -3.14153 0.00000 0.00003 -0.00003 0.00000 -3.14153 D31 -3.14153 0.00000 0.00003 -0.00002 0.00001 -3.14152 D32 1.04727 0.00000 0.00004 -0.00005 -0.00001 1.04726 D33 -1.04713 0.00000 0.00004 -0.00004 -0.00001 -1.04713 D34 -1.04714 0.00000 0.00003 -0.00003 0.00000 -1.04714 D35 -3.14153 0.00000 0.00004 -0.00006 -0.00002 -3.14155 D36 1.04726 0.00000 0.00004 -0.00006 -0.00002 1.04725 Item Value Threshold Converged? Maximum Force 0.000013 0.000015 YES RMS Force 0.000003 0.000010 YES Maximum Displacement 0.000121 0.000060 NO RMS Displacement 0.000032 0.000040 YES Predicted change in Energy=-4.761977D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.021437 0.531220 1.232445 2 1 0 -0.389870 1.557189 1.222790 3 1 0 -0.390149 0.010077 2.116143 4 1 0 1.068671 0.525561 1.222955 5 6 0 -0.021613 -1.603494 0.000089 6 1 0 -0.390214 -2.108047 0.893408 7 1 0 -0.390288 -2.108205 -0.893109 8 1 0 1.068498 -1.592584 0.000038 9 6 0 -2.034011 -0.180154 -0.000083 10 1 0 -2.386863 0.851331 -0.000142 11 1 0 -2.386950 -0.695844 -0.893364 12 1 0 -2.387082 -0.695826 0.893163 13 6 0 -0.021297 0.531112 -1.232440 14 1 0 1.068813 0.525412 -1.222852 15 1 0 -0.389941 0.009910 -2.116133 16 1 0 -0.389716 1.557094 -1.222907 17 7 0 -0.524583 -0.180330 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090160 0.000000 3 H 1.090165 1.786515 0.000000 4 H 1.090164 1.786505 1.786523 0.000000 5 C 2.464895 3.408889 2.686469 2.686446 0.000000 6 H 2.686386 3.680006 2.445716 3.028668 1.090165 7 H 3.408900 4.232274 3.680043 3.680083 1.090164 8 H 2.686509 3.680086 3.028873 2.445825 1.090166 9 C 2.464880 2.686443 2.686425 3.408884 2.464881 10 H 2.686445 2.445767 3.028736 3.680056 3.408896 11 H 3.408871 3.680026 3.680037 4.232251 2.686429 12 H 2.686453 3.028793 2.445756 3.680051 2.686425 13 C 2.464886 2.686417 3.408891 2.686452 2.464888 14 H 2.686479 3.028777 3.680086 2.445807 2.686421 15 H 3.408890 3.680010 4.232276 3.680075 2.686472 16 H 2.686411 2.445697 3.680016 3.028728 3.408890 17 N 1.509431 2.128928 2.128940 2.128934 1.509428 6 7 8 9 10 6 H 0.000000 7 H 1.786517 0.000000 8 H 1.786519 1.786515 0.000000 9 C 2.686478 2.686392 3.408888 0.000000 10 H 3.680076 3.680021 4.232286 1.090168 0.000000 11 H 3.028832 2.445694 3.680003 1.090162 1.786505 12 H 2.445781 3.028657 3.680064 1.090167 1.786530 13 C 3.408884 2.686502 2.686399 2.464878 2.686449 14 H 3.680003 3.028803 2.445684 3.408886 3.680074 15 H 3.680092 2.445853 3.028731 2.686402 3.028713 16 H 4.232262 3.680106 3.680007 2.686454 2.445783 17 N 2.128926 2.128939 2.128936 1.509427 2.128946 11 12 13 14 15 11 H 0.000000 12 H 1.786527 0.000000 13 C 2.686394 3.408886 0.000000 14 H 3.679990 4.232275 1.090167 0.000000 15 H 2.445669 3.680012 1.090166 1.786521 0.000000 16 H 3.028741 3.680064 1.090166 1.786526 1.786513 17 N 2.128911 2.128938 1.509423 2.128932 2.128929 16 17 16 H 0.000000 17 N 2.128927 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 1.073796 -0.977691 -0.411660 2 1 0 2.047351 -0.565007 -0.146459 3 1 0 0.912361 -1.920287 0.111704 4 1 0 1.014955 -1.133616 -1.489010 5 6 0 -1.354742 -0.558888 -0.361528 6 1 0 -1.497293 -1.504796 0.161344 7 1 0 -2.122508 0.154012 -0.060253 8 1 0 -1.394777 -0.717948 -1.439284 9 6 0 0.069678 0.225579 1.490843 10 1 0 1.051034 0.628901 1.741322 11 1 0 -0.709115 0.932474 1.777609 12 1 0 -0.084019 -0.726359 1.999424 13 6 0 0.211269 1.310994 -0.717652 14 1 0 0.159065 1.137339 -1.792632 15 1 0 -0.568602 2.009458 -0.413660 16 1 0 1.191549 1.705863 -0.450084 17 7 0 -0.000002 0.000000 -0.000005 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6174404 4.6174254 4.6174076 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 213.0898319437 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: "\\ic.ac.uk\homes\nl411\Desktop\Mini Project\nl_mlc1_opt_631g_dp_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.693564 -0.182386 0.654865 0.238445 Ang= -92.17 deg. Keep R1 ints in memory in canonical form, NReq=43473520. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -214.181274415 A.U. after 6 cycles NFock= 6 Conv=0.49D-09 -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 0.000002003 -0.000004875 -0.000001424 2 1 -0.000002873 0.000002974 -0.000000433 3 1 -0.000000790 -0.000000894 -0.000001442 4 1 0.000002174 -0.000000926 -0.000000608 5 6 0.000002057 -0.000001080 0.000002622 6 1 -0.000001746 0.000004963 -0.000002853 7 1 0.000001190 0.000000897 0.000000179 8 1 -0.000004157 0.000002553 -0.000001510 9 6 0.000004577 0.000001555 -0.000004479 10 1 0.000002150 -0.000001814 0.000002624 11 1 -0.000003426 -0.000002602 0.000000371 12 1 0.000000475 -0.000000701 -0.000001059 13 6 -0.000001519 0.000008155 -0.000002119 14 1 -0.000000482 0.000002512 -0.000002911 15 1 -0.000000740 -0.000000315 0.000003101 16 1 0.000000894 -0.000003102 0.000000908 17 7 0.000000212 -0.000007301 0.000009032 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009032 RMS 0.000002992 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000007799 RMS 0.000002352 Search for a local minimum. Step number 25 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 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 DE= -7.37D-07 DEPred=-4.76D-10 R= 1.55D+03 Trust test= 1.55D+03 RLast= 2.34D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 -1 -1 1 -1 -1 -1 1 1 -1 1 1 -1 -1 -1 ITU= 1 1 1 1 0 Eigenvalues --- 0.00153 0.00193 0.00769 0.01623 0.03278 Eigenvalues --- 0.05202 0.05480 0.05575 0.05747 0.05989 Eigenvalues --- 0.06120 0.06841 0.07834 0.08361 0.11296 Eigenvalues --- 0.13783 0.14154 0.15435 0.16124 0.16743 Eigenvalues --- 0.18639 0.19056 0.21152 0.21961 0.24811 Eigenvalues --- 0.27970 0.28966 0.31216 0.33728 0.34065 Eigenvalues --- 0.35917 0.36931 0.37102 0.37567 0.38272 Eigenvalues --- 0.38738 0.40637 0.45057 0.46298 0.48983 Eigenvalues --- 0.57318 0.64663 0.91661 1.18534 1.51066 En-DIIS/RFO-DIIS IScMMF= 0 using points: 25 24 23 22 21 RFO step: Lambda=-4.97825397D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.43932 0.22115 0.08444 0.14794 0.10715 Iteration 1 RMS(Cart)= 0.00000969 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06010 0.00000 0.00000 0.00000 0.00000 2.06010 R2 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R3 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R4 2.85241 0.00000 -0.00001 0.00001 -0.00001 2.85240 R5 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R6 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R7 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R8 2.85241 -0.00001 -0.00001 0.00001 0.00000 2.85240 R9 2.06012 0.00000 0.00000 0.00000 0.00000 2.06012 R10 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R11 2.06012 0.00000 0.00000 0.00000 0.00000 2.06012 R12 2.85240 0.00000 -0.00001 0.00000 0.00000 2.85240 R13 2.06012 0.00000 0.00000 0.00000 0.00000 2.06012 R14 2.06012 0.00000 0.00000 0.00000 0.00000 2.06011 R15 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R16 2.85240 0.00000 0.00000 0.00000 0.00000 2.85239 A1 1.92066 0.00000 0.00000 0.00001 0.00001 1.92066 A2 1.92064 0.00000 0.00000 -0.00001 0.00000 1.92064 A3 1.90050 0.00000 0.00000 -0.00001 0.00000 1.90049 A4 1.92066 0.00000 -0.00001 0.00001 0.00001 1.92067 A5 1.90051 0.00000 0.00000 0.00000 0.00000 1.90051 A6 1.90050 0.00000 0.00000 -0.00001 0.00000 1.90050 A7 1.92066 0.00000 0.00000 0.00001 0.00001 1.92066 A8 1.92066 0.00000 0.00000 0.00001 0.00001 1.92067 A9 1.90049 -0.00001 0.00001 -0.00002 -0.00001 1.90048 A10 1.92065 0.00000 0.00000 0.00000 0.00000 1.92065 A11 1.90051 0.00000 0.00001 -0.00001 0.00000 1.90051 A12 1.90050 0.00000 -0.00001 0.00001 0.00000 1.90050 A13 1.92063 0.00000 0.00001 0.00000 0.00000 1.92064 A14 1.92067 0.00000 -0.00001 0.00001 0.00000 1.92067 A15 1.90052 0.00000 0.00000 -0.00001 -0.00001 1.90051 A16 1.92067 0.00000 0.00000 0.00000 -0.00001 1.92066 A17 1.90047 0.00000 0.00001 0.00000 0.00001 1.90048 A18 1.90051 0.00000 -0.00001 0.00001 0.00000 1.90051 A19 1.92066 0.00000 0.00001 -0.00001 0.00000 1.92065 A20 1.92067 0.00000 -0.00002 0.00002 0.00000 1.92067 A21 1.90050 0.00001 0.00000 0.00001 0.00001 1.90051 A22 1.92064 0.00000 0.00000 0.00000 0.00000 1.92065 A23 1.90050 0.00000 0.00000 -0.00001 -0.00001 1.90049 A24 1.90050 0.00000 0.00001 -0.00001 0.00000 1.90050 A25 1.91064 0.00000 -0.00001 0.00001 0.00000 1.91064 A26 1.91062 0.00000 0.00001 0.00000 0.00000 1.91063 A27 1.91064 0.00000 0.00000 0.00000 0.00000 1.91064 A28 1.91063 0.00000 0.00000 0.00000 0.00000 1.91062 A29 1.91064 0.00000 0.00000 0.00001 0.00001 1.91065 A30 1.91063 0.00000 0.00001 -0.00002 -0.00001 1.91062 D1 3.14157 0.00000 0.00004 -0.00003 0.00000 3.14157 D2 -1.04723 0.00000 0.00003 -0.00003 0.00000 -1.04723 D3 1.04716 0.00000 0.00005 -0.00005 -0.00001 1.04715 D4 -1.04722 0.00000 0.00004 -0.00003 0.00001 -1.04721 D5 1.04717 0.00000 0.00003 -0.00003 0.00000 1.04717 D6 3.14155 0.00000 0.00005 -0.00005 0.00000 3.14155 D7 1.04719 0.00000 0.00003 -0.00002 0.00001 1.04720 D8 3.14158 0.00000 0.00002 -0.00002 0.00001 3.14158 D9 -1.04722 0.00000 0.00004 -0.00004 0.00000 -1.04722 D10 1.04708 0.00000 0.00004 -0.00003 0.00001 1.04709 D11 -1.04731 0.00000 0.00004 -0.00003 0.00001 -1.04729 D12 3.14149 0.00000 0.00003 -0.00002 0.00002 3.14151 D13 3.14148 0.00000 0.00005 -0.00004 0.00001 3.14148 D14 1.04709 0.00000 0.00005 -0.00004 0.00001 1.04710 D15 -1.04730 0.00000 0.00004 -0.00002 0.00002 -1.04729 D16 -1.04731 0.00000 0.00005 -0.00004 0.00001 -1.04731 D17 3.14149 0.00000 0.00005 -0.00004 0.00001 3.14149 D18 1.04709 0.00000 0.00004 -0.00002 0.00001 1.04711 D19 1.04719 0.00000 0.00001 -0.00002 -0.00001 1.04718 D20 3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14157 D21 -1.04720 0.00000 -0.00001 -0.00001 -0.00001 -1.04721 D22 3.14155 0.00000 0.00002 -0.00003 -0.00001 3.14155 D23 -1.04723 0.00000 0.00001 -0.00002 -0.00001 -1.04724 D24 1.04716 0.00000 0.00001 -0.00002 -0.00001 1.04716 D25 -1.04723 0.00000 0.00002 -0.00003 -0.00001 -1.04724 D26 1.04717 0.00000 0.00001 -0.00002 -0.00001 1.04716 D27 3.14156 0.00000 0.00001 -0.00002 -0.00001 3.14156 D28 1.04727 0.00000 0.00000 0.00001 0.00001 1.04728 D29 -1.04714 0.00000 0.00002 -0.00001 0.00001 -1.04713 D30 -3.14153 0.00000 0.00002 -0.00001 0.00001 -3.14152 D31 -3.14152 0.00000 0.00001 0.00000 0.00001 -3.14151 D32 1.04726 0.00000 0.00003 -0.00003 0.00000 1.04726 D33 -1.04713 0.00000 0.00002 -0.00002 0.00001 -1.04713 D34 -1.04714 0.00000 0.00002 -0.00002 0.00000 -1.04714 D35 -3.14155 0.00000 0.00003 -0.00004 0.00000 -3.14155 D36 1.04725 0.00000 0.00003 -0.00003 0.00000 1.04725 Item Value Threshold Converged? Maximum Force 0.000008 0.000015 YES RMS Force 0.000002 0.000010 YES Maximum Displacement 0.000038 0.000060 YES RMS Displacement 0.000010 0.000040 YES Predicted change in Energy=-2.905457D-10 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) 110.0456 -DE/DX = 0.0 ! ! A2 A(2,1,4) 110.0448 -DE/DX = 0.0 ! ! A3 A(2,1,17) 108.8904 -DE/DX = 0.0 ! ! A4 A(3,1,4) 110.046 -DE/DX = 0.0 ! ! A5 A(3,1,17) 108.8911 -DE/DX = 0.0 ! ! A6 A(4,1,17) 108.8906 -DE/DX = 0.0 ! ! A7 A(6,5,7) 110.0455 -DE/DX = 0.0 ! ! A8 A(6,5,8) 110.0456 -DE/DX = 0.0 ! ! A9 A(6,5,17) 108.8901 -DE/DX = 0.0 ! ! A10 A(7,5,8) 110.0452 -DE/DX = 0.0 ! ! A11 A(7,5,17) 108.8912 -DE/DX = 0.0 ! ! A12 A(8,5,17) 108.8909 -DE/DX = 0.0 ! ! A13 A(10,9,11) 110.0442 -DE/DX = 0.0 ! ! A14 A(10,9,12) 110.0462 -DE/DX = 0.0 ! ! A15 A(10,9,17) 108.8916 -DE/DX = 0.0 ! ! A16 A(11,9,12) 110.0463 -DE/DX = 0.0 ! ! A17 A(11,9,17) 108.8892 -DE/DX = 0.0 ! ! A18 A(12,9,17) 108.891 -DE/DX = 0.0 ! ! A19 A(14,13,15) 110.0455 -DE/DX = 0.0 ! ! A20 A(14,13,16) 110.046 -DE/DX = 0.0 ! ! A21 A(14,13,17) 108.8909 -DE/DX = 0.0 ! ! A22 A(15,13,16) 110.0449 -DE/DX = 0.0 ! ! A23 A(15,13,17) 108.8906 -DE/DX = 0.0 ! ! A24 A(16,13,17) 108.8906 -DE/DX = 0.0 ! ! A25 A(1,17,5) 109.4717 -DE/DX = 0.0 ! ! A26 A(1,17,9) 109.4707 -DE/DX = 0.0 ! ! A27 A(1,17,13) 109.4714 -DE/DX = 0.0 ! ! A28 A(5,17,9) 109.4709 -DE/DX = 0.0 ! ! A29 A(5,17,13) 109.4716 -DE/DX = 0.0 ! ! A30 A(9,17,13) 109.471 -DE/DX = 0.0 ! ! D1 D(2,1,17,5) 179.9985 -DE/DX = 0.0 ! ! D2 D(2,1,17,9) -60.0019 -DE/DX = 0.0 ! ! D3 D(2,1,17,13) 59.9977 -DE/DX = 0.0 ! ! D4 D(3,1,17,5) -60.0013 -DE/DX = 0.0 ! ! D5 D(3,1,17,9) 59.9983 -DE/DX = 0.0 ! ! D6 D(3,1,17,13) 179.9978 -DE/DX = 0.0 ! ! D7 D(4,1,17,5) 59.9995 -DE/DX = 0.0 ! ! D8 D(4,1,17,9) 179.9991 -DE/DX = 0.0 ! ! D9 D(4,1,17,13) -60.0013 -DE/DX = 0.0 ! ! D10 D(6,5,17,1) 59.9933 -DE/DX = 0.0 ! ! D11 D(6,5,17,9) -60.0062 -DE/DX = 0.0 ! ! D12 D(6,5,17,13) 179.9939 -DE/DX = 0.0 ! ! D13 D(7,5,17,1) 179.9933 -DE/DX = 0.0 ! ! D14 D(7,5,17,9) 59.9938 -DE/DX = 0.0 ! ! D15 D(7,5,17,13) -60.006 -DE/DX = 0.0 ! ! D16 D(8,5,17,1) -60.0066 -DE/DX = 0.0 ! ! D17 D(8,5,17,9) 179.9939 -DE/DX = 0.0 ! ! D18 D(8,5,17,13) 59.9941 -DE/DX = 0.0 ! ! D19 D(10,9,17,1) 59.9997 -DE/DX = 0.0 ! ! D20 D(10,9,17,5) 179.9998 -DE/DX = 0.0 ! ! D21 D(10,9,17,13) -60.0001 -DE/DX = 0.0 ! ! D22 D(11,9,17,1) 179.9978 -DE/DX = 0.0 ! ! D23 D(11,9,17,5) -60.0021 -DE/DX = 0.0 ! ! D24 D(11,9,17,13) 59.9981 -DE/DX = 0.0 ! ! D25 D(12,9,17,1) -60.0019 -DE/DX = 0.0 ! ! D26 D(12,9,17,5) 59.9982 -DE/DX = 0.0 ! ! D27 D(12,9,17,13) 179.9983 -DE/DX = 0.0 ! ! D28 D(14,13,17,1) 60.0041 -DE/DX = 0.0 ! ! D29 D(14,13,17,5) -59.9967 -DE/DX = 0.0 ! ! D30 D(14,13,17,9) -179.9965 -DE/DX = 0.0 ! ! D31 D(15,13,17,1) -179.9957 -DE/DX = 0.0 ! ! D32 D(15,13,17,5) 60.0034 -DE/DX = 0.0 ! ! D33 D(15,13,17,9) -59.9964 -DE/DX = 0.0 ! ! D34 D(16,13,17,1) -59.9966 -DE/DX = 0.0 ! ! D35 D(16,13,17,5) -179.9974 -DE/DX = 0.0 ! ! D36 D(16,13,17,9) 60.0028 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.021437 0.531220 1.232445 2 1 0 -0.389870 1.557189 1.222790 3 1 0 -0.390149 0.010077 2.116143 4 1 0 1.068671 0.525561 1.222955 5 6 0 -0.021613 -1.603494 0.000089 6 1 0 -0.390214 -2.108047 0.893408 7 1 0 -0.390288 -2.108205 -0.893109 8 1 0 1.068498 -1.592584 0.000038 9 6 0 -2.034011 -0.180154 -0.000083 10 1 0 -2.386863 0.851331 -0.000142 11 1 0 -2.386950 -0.695844 -0.893364 12 1 0 -2.387082 -0.695826 0.893163 13 6 0 -0.021297 0.531112 -1.232440 14 1 0 1.068813 0.525412 -1.222852 15 1 0 -0.389941 0.009910 -2.116133 16 1 0 -0.389716 1.557094 -1.222907 17 7 0 -0.524583 -0.180330 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090160 0.000000 3 H 1.090165 1.786515 0.000000 4 H 1.090164 1.786505 1.786523 0.000000 5 C 2.464895 3.408889 2.686469 2.686446 0.000000 6 H 2.686386 3.680006 2.445716 3.028668 1.090165 7 H 3.408900 4.232274 3.680043 3.680083 1.090164 8 H 2.686509 3.680086 3.028873 2.445825 1.090166 9 C 2.464880 2.686443 2.686425 3.408884 2.464881 10 H 2.686445 2.445767 3.028736 3.680056 3.408896 11 H 3.408871 3.680026 3.680037 4.232251 2.686429 12 H 2.686453 3.028793 2.445756 3.680051 2.686425 13 C 2.464886 2.686417 3.408891 2.686452 2.464888 14 H 2.686479 3.028777 3.680086 2.445807 2.686421 15 H 3.408890 3.680010 4.232276 3.680075 2.686472 16 H 2.686411 2.445697 3.680016 3.028728 3.408890 17 N 1.509431 2.128928 2.128940 2.128934 1.509428 6 7 8 9 10 6 H 0.000000 7 H 1.786517 0.000000 8 H 1.786519 1.786515 0.000000 9 C 2.686478 2.686392 3.408888 0.000000 10 H 3.680076 3.680021 4.232286 1.090168 0.000000 11 H 3.028832 2.445694 3.680003 1.090162 1.786505 12 H 2.445781 3.028657 3.680064 1.090167 1.786530 13 C 3.408884 2.686502 2.686399 2.464878 2.686449 14 H 3.680003 3.028803 2.445684 3.408886 3.680074 15 H 3.680092 2.445853 3.028731 2.686402 3.028713 16 H 4.232262 3.680106 3.680007 2.686454 2.445783 17 N 2.128926 2.128939 2.128936 1.509427 2.128946 11 12 13 14 15 11 H 0.000000 12 H 1.786527 0.000000 13 C 2.686394 3.408886 0.000000 14 H 3.679990 4.232275 1.090167 0.000000 15 H 2.445669 3.680012 1.090166 1.786521 0.000000 16 H 3.028741 3.680064 1.090166 1.786526 1.786513 17 N 2.128911 2.128938 1.509423 2.128932 2.128929 16 17 16 H 0.000000 17 N 2.128927 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 1.073796 -0.977691 -0.411660 2 1 0 2.047351 -0.565007 -0.146459 3 1 0 0.912361 -1.920287 0.111704 4 1 0 1.014955 -1.133616 -1.489010 5 6 0 -1.354742 -0.558888 -0.361528 6 1 0 -1.497293 -1.504796 0.161344 7 1 0 -2.122508 0.154012 -0.060253 8 1 0 -1.394777 -0.717948 -1.439284 9 6 0 0.069678 0.225579 1.490843 10 1 0 1.051034 0.628901 1.741322 11 1 0 -0.709115 0.932474 1.777609 12 1 0 -0.084019 -0.726359 1.999424 13 6 0 0.211269 1.310994 -0.717652 14 1 0 0.159065 1.137339 -1.792632 15 1 0 -0.568602 2.009458 -0.413660 16 1 0 1.191549 1.705863 -0.450084 17 7 0 -0.000002 0.000000 -0.000005 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6174404 4.6174254 4.6174076 ********************************************************************** 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 -- -1.19645 -0.92556 -0.92556 -0.92556 -0.80746 Alpha occ. eigenvalues -- -0.69896 -0.69896 -0.69896 -0.62247 -0.62247 Alpha occ. eigenvalues -- -0.58035 -0.58034 -0.58034 -0.57934 -0.57934 Alpha occ. eigenvalues -- -0.57934 Alpha virt. eigenvalues -- -0.13302 -0.06863 -0.06663 -0.06663 -0.06662 Alpha virt. eigenvalues -- -0.02631 -0.02631 -0.02631 -0.01162 -0.01162 Alpha virt. eigenvalues -- -0.00426 -0.00425 -0.00425 0.03887 0.03887 Alpha virt. eigenvalues -- 0.03887 0.29165 0.29165 0.29165 0.29680 Alpha virt. eigenvalues -- 0.29680 0.37131 0.44844 0.44844 0.44844 Alpha virt. eigenvalues -- 0.54824 0.54825 0.54825 0.62480 0.62480 Alpha virt. eigenvalues -- 0.62481 0.67852 0.67852 0.67852 0.67968 Alpha virt. eigenvalues -- 0.73002 0.73119 0.73119 0.73119 0.73826 Alpha virt. eigenvalues -- 0.73826 0.77916 0.77916 0.77916 1.03590 Alpha virt. eigenvalues -- 1.03590 1.27494 1.27495 1.27495 1.30285 Alpha virt. eigenvalues -- 1.30285 1.30285 1.58820 1.61879 1.61880 Alpha virt. eigenvalues -- 1.61880 1.63901 1.63902 1.69275 1.69276 Alpha virt. eigenvalues -- 1.69276 1.82226 1.82226 1.82227 1.83660 Alpha virt. eigenvalues -- 1.86857 1.86858 1.86858 1.90598 1.91320 Alpha virt. eigenvalues -- 1.91321 1.91321 1.92364 1.92365 2.10498 Alpha virt. eigenvalues -- 2.10498 2.10498 2.21820 2.21820 2.21820 Alpha virt. eigenvalues -- 2.40720 2.40721 2.44141 2.44141 2.44141 Alpha virt. eigenvalues -- 2.47240 2.47842 2.47843 2.47843 2.66408 Alpha virt. eigenvalues -- 2.66409 2.66409 2.71266 2.71266 2.75276 Alpha virt. eigenvalues -- 2.75276 2.75277 2.95983 3.03760 3.03760 Alpha virt. eigenvalues -- 3.03761 3.20524 3.20524 3.20525 3.23326 Alpha virt. eigenvalues -- 3.23327 3.23327 3.32453 3.32453 3.96324 Alpha virt. eigenvalues -- 4.31130 4.33175 4.33175 4.33175 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.928707 0.390122 0.390122 0.390121 -0.045923 -0.002990 2 H 0.390122 0.499896 -0.023036 -0.023037 0.003862 0.000010 3 H 0.390122 -0.023036 0.499893 -0.023036 -0.002990 0.003156 4 H 0.390121 -0.023037 -0.023036 0.499896 -0.002989 -0.000389 5 C -0.045923 0.003862 -0.002990 -0.002989 4.928691 0.390121 6 H -0.002990 0.000010 0.003156 -0.000389 0.390121 0.499901 7 H 0.003862 -0.000192 0.000010 0.000010 0.390122 -0.023037 8 H -0.002990 0.000010 -0.000389 0.003155 0.390121 -0.023037 9 C -0.045925 -0.002990 -0.002990 0.003862 -0.045925 -0.002990 10 H -0.002990 0.003155 -0.000389 0.000010 0.003862 0.000010 11 H 0.003862 0.000010 0.000010 -0.000192 -0.002990 -0.000389 12 H -0.002990 -0.000389 0.003155 0.000010 -0.002989 0.003155 13 C -0.045925 -0.002990 0.003862 -0.002989 -0.045919 0.003862 14 H -0.002990 -0.000389 0.000010 0.003155 -0.002990 0.000010 15 H 0.003862 0.000010 -0.000192 0.000010 -0.002989 0.000010 16 H -0.002990 0.003156 0.000010 -0.000389 0.003862 -0.000192 17 N 0.240684 -0.028838 -0.028838 -0.028839 0.240685 -0.028840 7 8 9 10 11 12 1 C 0.003862 -0.002990 -0.045925 -0.002990 0.003862 -0.002990 2 H -0.000192 0.000010 -0.002990 0.003155 0.000010 -0.000389 3 H 0.000010 -0.000389 -0.002990 -0.000389 0.000010 0.003155 4 H 0.000010 0.003155 0.003862 0.000010 -0.000192 0.000010 5 C 0.390122 0.390121 -0.045925 0.003862 -0.002990 -0.002989 6 H -0.023037 -0.023037 -0.002990 0.000010 -0.000389 0.003155 7 H 0.499896 -0.023036 -0.002990 0.000010 0.003156 -0.000389 8 H -0.023036 0.499898 0.003862 -0.000192 0.000010 0.000010 9 C -0.002990 0.003862 4.928711 0.390121 0.390121 0.390122 10 H 0.000010 -0.000192 0.390121 0.499895 -0.023038 -0.023036 11 H 0.003156 0.000010 0.390121 -0.023038 0.499900 -0.023035 12 H -0.000389 0.000010 0.390122 -0.023036 -0.023035 0.499892 13 C -0.002989 -0.002990 -0.045926 -0.002989 -0.002990 0.003862 14 H -0.000389 0.003156 0.003862 0.000010 0.000010 -0.000192 15 H 0.003155 -0.000389 -0.002990 -0.000389 0.003156 0.000010 16 H 0.000010 0.000010 -0.002990 0.003155 -0.000389 0.000010 17 N -0.028837 -0.028838 0.240685 -0.028837 -0.028840 -0.028839 13 14 15 16 17 1 C -0.045925 -0.002990 0.003862 -0.002990 0.240684 2 H -0.002990 -0.000389 0.000010 0.003156 -0.028838 3 H 0.003862 0.000010 -0.000192 0.000010 -0.028838 4 H -0.002989 0.003155 0.000010 -0.000389 -0.028839 5 C -0.045919 -0.002990 -0.002989 0.003862 0.240685 6 H 0.003862 0.000010 0.000010 -0.000192 -0.028840 7 H -0.002989 -0.000389 0.003155 0.000010 -0.028837 8 H -0.002990 0.003156 -0.000389 0.000010 -0.028838 9 C -0.045926 0.003862 -0.002990 -0.002990 0.240685 10 H -0.002989 0.000010 -0.000389 0.003155 -0.028837 11 H -0.002990 0.000010 0.003156 -0.000389 -0.028840 12 H 0.003862 -0.000192 0.000010 0.000010 -0.028839 13 C 4.928709 0.390121 0.390121 0.390122 0.240688 14 H 0.390121 0.499893 -0.023037 -0.023035 -0.028839 15 H 0.390121 -0.023037 0.499897 -0.023037 -0.028839 16 H 0.390122 -0.023035 -0.023037 0.499894 -0.028838 17 N 0.240688 -0.028839 -0.028839 -0.028838 6.780338 Mulliken charges: 1 1 C -0.195632 2 H 0.181629 3 H 0.181630 4 H 0.181629 5 C -0.195622 6 H 0.181626 7 H 0.181629 8 H 0.181627 9 C -0.195633 10 H 0.181630 11 H 0.181626 12 H 0.181630 13 C -0.195639 14 H 0.181632 15 H 0.181630 16 H 0.181629 17 N -0.397018 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.349255 5 C 0.349259 9 C 0.349252 13 C 0.349251 17 N -0.397018 Electronic spatial extent (au): = 447.1219 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= -25.8376 YY= -25.8376 ZZ= -25.8377 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0000 YY= 0.0000 ZZ= -0.0001 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.4612 YYY= 0.4303 ZZZ= 1.0526 XYY= 0.3614 XXY= -0.7797 XXZ= -0.4333 XZZ= 0.1000 YZZ= 0.3494 YYZ= -0.6195 XYZ= -0.0063 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -171.1652 YYYY= -174.2011 ZZZZ= -168.8766 XXXY= 0.7950 XXXZ= 1.5884 YYYX= -1.2040 YYYZ= -4.7795 ZZZX= 0.5897 ZZZY= 1.4828 XXYY= -56.2849 XXZZ= -61.6082 YYZZ= -58.5713 XXYZ= 3.2966 YYXZ= -2.1776 ZZXY= 0.4091 N-N= 2.130898319437D+02 E-N=-9.116403133001D+02 KE= 2.120120562240D+02 1|1| IMPERIAL COLLEGE-CHWS-282|FOpt|RB3LYP|6-31G(d,p)|C4H12N1(1+)|NL41 1|02-Mar-2014|0||# opt=tight b3lyp/6-31g(d,p) geom=connectivity int=ul trafine scf=conver=9||[N(CH3)4]+ optimisation||1,1|C,-0.0214367431,0.5 312200572,1.232445376|H,-0.3898704817,1.557189136,1.2227900553|H,-0.39 01486868,0.0100768547,2.1161429815|H,1.0686709637,0.5255605976,1.22295 47954|C,-0.0216134698,-1.6034936177,0.0000887819|H,-0.390213971,-2.108 046523,0.8934079104|H,-0.3902883132,-2.108204783,-0.893109411|H,1.0684 976912,-1.5925840458,0.0000382478|C,-2.0340107144,-0.1801537382,-0.000 082847|H,-2.3868634326,0.8513314836,-0.000141983|H,-2.3869495721,-0.69 5844435,-0.8933641286|H,-2.3870816176,-0.6958264366,0.893162528|C,-0.0 212965102,0.5311123644,-1.2324403233|H,1.0688134803,0.5254120408,-1.22 28524642|H,-0.3899412639,0.0099103145,-2.1161325772|H,-0.3897160208,1. 5570937597,-1.2229071541|N,-0.524583308,-0.1803296892,0.0000002544||Ve rsion=EM64W-G09RevD.01|State=1-A|HF=-214.1812744|RMSD=4.908e-010|RMSF= 2.992e-006|Dipole=-0.0000029,0.0000099,-0.0000029|Quadrupole=-0.000041 7,0.0000173,0.0000243,-0.0000354,-0.0000183,-0.0000082|PG=C01 [X(C4H12 N1)]||@ The earth never tires, The earth is rude, silent, incomprehensible at first, Nature is rude and incomprehensible at first, Be not discouraged, keep on, There are divine things well envelop'd, I swear to you there are divine things more beautiful than words can tell. -- Walt Whitman Job cpu time: 0 days 0 hours 12 minutes 25.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Sun Mar 02 15:30:58 2014.