Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1572. 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 27-Jan-2014 ****************************************** %chk=\\ic.ac.uk\homes\sw2711\Desktop\y3 lab\3rdyearlab\SW_[N(CH3)4]+_OPT.chk Default route: MaxDisk=10GB ---------------------------------------- # opt b3lyp/6-31g(d,p) geom=connectivity ---------------------------------------- 1/14=-1,18=20,19=15,26=3,38=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=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(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=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-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 N -0.42623 -1.4918 0. C 0.06378 -0.79885 1.20025 H -0.29128 0.21053 1.19927 H -0.29449 -1.30211 2.0739 H 1.13378 -0.80055 1.20123 C -1.89623 -1.49179 0. H -2.25288 -0.48298 0.00042 H -2.2529 -1.99582 -0.87386 H -2.2529 -1.99655 0.87344 C 0.06375 -2.87774 0. H -0.29316 -3.38222 -0.8735 H 1.13375 -2.87775 -0.00029 H -0.29268 -3.38205 0.8738 C 0.06378 -0.79885 -1.20025 H 1.13378 -0.79866 -1.20013 H -0.29271 -1.30338 -2.0739 H -0.29306 0.2099 -1.20037 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.47 estimate D2E/DX2 ! ! R2 R(1,6) 1.47 estimate D2E/DX2 ! ! R3 R(1,10) 1.47 estimate D2E/DX2 ! ! R4 R(1,14) 1.47 estimate D2E/DX2 ! ! R5 R(2,3) 1.07 estimate D2E/DX2 ! ! R6 R(2,4) 1.07 estimate D2E/DX2 ! ! R7 R(2,5) 1.07 estimate D2E/DX2 ! ! R8 R(6,7) 1.07 estimate D2E/DX2 ! ! R9 R(6,8) 1.07 estimate D2E/DX2 ! ! R10 R(6,9) 1.07 estimate D2E/DX2 ! ! R11 R(10,11) 1.07 estimate D2E/DX2 ! ! R12 R(10,12) 1.07 estimate D2E/DX2 ! ! R13 R(10,13) 1.07 estimate D2E/DX2 ! ! R14 R(14,15) 1.07 estimate D2E/DX2 ! ! R15 R(14,16) 1.07 estimate D2E/DX2 ! ! R16 R(14,17) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,6) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,10) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,14) 109.4713 estimate D2E/DX2 ! ! A4 A(6,1,10) 109.4712 estimate D2E/DX2 ! ! A5 A(6,1,14) 109.4712 estimate D2E/DX2 ! ! A6 A(10,1,14) 109.4712 estimate D2E/DX2 ! ! A7 A(1,2,3) 109.4712 estimate D2E/DX2 ! ! A8 A(1,2,4) 109.4712 estimate D2E/DX2 ! ! A9 A(1,2,5) 109.4712 estimate D2E/DX2 ! ! A10 A(3,2,4) 109.4713 estimate D2E/DX2 ! ! A11 A(3,2,5) 109.4712 estimate D2E/DX2 ! ! A12 A(4,2,5) 109.4712 estimate D2E/DX2 ! ! A13 A(1,6,7) 109.4712 estimate D2E/DX2 ! ! A14 A(1,6,8) 109.4712 estimate D2E/DX2 ! ! A15 A(1,6,9) 109.4712 estimate D2E/DX2 ! ! A16 A(7,6,8) 109.4713 estimate D2E/DX2 ! ! A17 A(7,6,9) 109.4712 estimate D2E/DX2 ! ! A18 A(8,6,9) 109.4712 estimate D2E/DX2 ! ! A19 A(1,10,11) 109.4712 estimate D2E/DX2 ! ! A20 A(1,10,12) 109.4712 estimate D2E/DX2 ! ! A21 A(1,10,13) 109.4712 estimate D2E/DX2 ! ! A22 A(11,10,12) 109.4713 estimate D2E/DX2 ! ! A23 A(11,10,13) 109.4712 estimate D2E/DX2 ! ! A24 A(12,10,13) 109.4712 estimate D2E/DX2 ! ! A25 A(1,14,15) 109.4712 estimate D2E/DX2 ! ! A26 A(1,14,16) 109.4712 estimate D2E/DX2 ! ! A27 A(1,14,17) 109.4712 estimate D2E/DX2 ! ! A28 A(15,14,16) 109.4713 estimate D2E/DX2 ! ! A29 A(15,14,17) 109.4712 estimate D2E/DX2 ! ! A30 A(16,14,17) 109.4712 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -60.1111 estimate D2E/DX2 ! ! D2 D(6,1,2,4) 59.8889 estimate D2E/DX2 ! ! D3 D(6,1,2,5) 179.8889 estimate D2E/DX2 ! ! D4 D(10,1,2,3) 179.8889 estimate D2E/DX2 ! ! D5 D(10,1,2,4) -60.1111 estimate D2E/DX2 ! ! D6 D(10,1,2,5) 59.8889 estimate D2E/DX2 ! ! D7 D(14,1,2,3) 59.8889 estimate D2E/DX2 ! ! D8 D(14,1,2,4) 179.8889 estimate D2E/DX2 ! ! D9 D(14,1,2,5) -60.1111 estimate D2E/DX2 ! ! D10 D(2,1,6,7) 59.9761 estimate D2E/DX2 ! ! D11 D(2,1,6,8) 179.9761 estimate D2E/DX2 ! ! D12 D(2,1,6,9) -60.0239 estimate D2E/DX2 ! ! D13 D(10,1,6,7) 179.9761 estimate D2E/DX2 ! ! D14 D(10,1,6,8) -60.0239 estimate D2E/DX2 ! ! D15 D(10,1,6,9) 59.9761 estimate D2E/DX2 ! ! D16 D(14,1,6,7) -60.0239 estimate D2E/DX2 ! ! D17 D(14,1,6,8) 59.9761 estimate D2E/DX2 ! ! D18 D(14,1,6,9) 179.9761 estimate D2E/DX2 ! ! D19 D(2,1,10,11) 179.9833 estimate D2E/DX2 ! ! D20 D(2,1,10,12) -60.0166 estimate D2E/DX2 ! ! D21 D(2,1,10,13) 59.9834 estimate D2E/DX2 ! ! D22 D(6,1,10,11) 59.9834 estimate D2E/DX2 ! ! D23 D(6,1,10,12) 179.9834 estimate D2E/DX2 ! ! D24 D(6,1,10,13) -60.0166 estimate D2E/DX2 ! ! D25 D(14,1,10,11) -60.0166 estimate D2E/DX2 ! ! D26 D(14,1,10,12) 59.9834 estimate D2E/DX2 ! ! D27 D(14,1,10,13) 179.9834 estimate D2E/DX2 ! ! D28 D(2,1,14,15) 59.9869 estimate D2E/DX2 ! ! D29 D(2,1,14,16) 179.9869 estimate D2E/DX2 ! ! D30 D(2,1,14,17) -60.0131 estimate D2E/DX2 ! ! D31 D(6,1,14,15) 179.9869 estimate D2E/DX2 ! ! D32 D(6,1,14,16) -60.0131 estimate D2E/DX2 ! ! D33 D(6,1,14,17) 59.9869 estimate D2E/DX2 ! ! D34 D(10,1,14,15) -60.0131 estimate D2E/DX2 ! ! D35 D(10,1,14,16) 59.9869 estimate D2E/DX2 ! ! D36 D(10,1,14,17) 179.9869 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 7 0 -0.426230 -1.491803 0.000000 2 6 0 0.063779 -0.798845 1.200250 3 1 0 -0.291277 0.210528 1.199273 4 1 0 -0.294490 -1.302113 2.073900 5 1 0 1.133777 -0.800552 1.201229 6 6 0 -1.896230 -1.491785 0.000000 7 1 0 -2.252883 -0.482975 0.000421 8 1 0 -2.252902 -1.995819 -0.873862 9 1 0 -2.252903 -1.996548 0.873441 10 6 0 0.063754 -2.877738 0.000000 11 1 0 -0.293159 -3.382221 -0.873505 12 1 0 1.133754 -2.877751 -0.000293 13 1 0 -0.292680 -3.382053 0.873798 14 6 0 0.063779 -0.798845 -1.200250 15 1 0 1.133779 -0.798658 -1.200134 16 1 0 -0.292706 -1.303377 -2.073901 17 1 0 -0.293064 0.209898 -1.200366 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.470000 0.000000 3 H 2.086720 1.070000 0.000000 4 H 2.086720 1.070000 1.747303 0.000000 5 H 2.086720 1.070000 1.747303 1.747303 0.000000 6 C 1.470000 2.400500 2.629068 2.627281 3.331921 7 H 2.086720 2.627982 2.401269 2.967424 3.607252 8 H 2.086720 3.331921 3.607468 3.606370 4.147802 9 H 2.086720 2.628366 2.970745 2.399734 3.606585 10 C 1.470000 2.400500 3.331920 2.629067 2.627281 11 H 2.086720 3.331921 4.147802 3.607499 3.606339 12 H 2.086720 2.628307 3.606541 2.970655 2.399669 13 H 2.086720 2.628040 3.607294 2.401332 2.967514 14 C 1.470000 2.400500 2.627282 3.331921 2.629068 15 H 2.086720 2.628069 2.967558 3.607315 2.401364 16 H 2.086720 3.331922 3.606325 4.147802 3.607515 17 H 2.086720 2.628281 2.399639 3.606522 2.970613 6 7 8 9 10 6 C 0.000000 7 H 1.070000 0.000000 8 H 1.070000 1.747303 0.000000 9 H 1.070000 1.747303 1.747303 0.000000 10 C 2.400500 3.331921 2.628366 2.627982 0.000000 11 H 2.628040 3.606923 2.400564 2.968587 1.070000 12 H 3.331921 4.147802 3.606988 3.606850 1.070000 13 H 2.628308 3.606915 2.969584 2.400437 1.070000 14 C 2.400500 2.628366 2.627982 3.331921 2.400500 15 H 3.331921 3.607003 3.606835 4.147803 2.628279 16 H 2.628279 2.969540 2.400404 3.606894 2.628068 17 H 2.628069 2.400595 2.968630 3.606945 3.331921 11 12 13 14 15 11 H 0.000000 12 H 1.747303 0.000000 13 H 1.747303 1.747303 0.000000 14 C 2.628307 2.628040 3.331921 0.000000 15 H 2.969450 2.400468 3.606925 1.070000 0.000000 16 H 2.400530 2.968719 3.606913 1.070000 1.747303 17 H 3.606960 3.606877 4.147803 1.070000 1.747303 16 17 16 H 0.000000 17 H 1.747303 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 7 0 0.000000 0.000000 0.000000 2 6 0 -0.856145 -0.195337 -1.178881 3 1 0 -1.659302 0.511330 -1.157436 4 1 0 -0.277831 -0.051141 -2.067509 5 1 0 -1.254482 -1.188386 -1.169793 6 6 0 0.549371 1.363414 -0.013884 7 1 0 -0.252702 2.071353 0.006134 8 1 0 1.172219 1.505734 0.844432 9 1 0 1.128479 1.505572 -0.902324 10 6 0 1.101899 -0.972589 -0.028080 11 1 0 1.725243 -0.830215 0.829866 12 1 0 0.702023 -1.965006 -0.017681 13 1 0 1.680492 -0.830486 -0.916863 14 6 0 -0.795125 -0.195488 1.220844 15 1 0 -1.195196 -1.187830 1.230839 16 1 0 -0.171891 -0.053528 2.078939 17 1 0 -1.597053 0.512601 1.241396 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8474549 4.8474544 4.8474531 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 218.1374629482 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= 5.47D-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=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=43473520. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -214.174458773 A.U. after 12 cycles NFock= 12 Conv=0.53D-08 -V/T= 2.0073 ********************************************************************** 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 -- -14.65022 -10.40823 -10.40823 -10.40823 -10.40821 Alpha occ. eigenvalues -- -1.22489 -0.94124 -0.94123 -0.94122 -0.81563 Alpha occ. eigenvalues -- -0.71396 -0.71396 -0.71396 -0.63076 -0.63075 Alpha occ. eigenvalues -- -0.58698 -0.58698 -0.58698 -0.58398 -0.58397 Alpha occ. eigenvalues -- -0.58397 Alpha virt. eigenvalues -- -0.12784 -0.06100 -0.06100 -0.06100 -0.05372 Alpha virt. eigenvalues -- -0.01826 -0.01825 -0.01825 -0.00773 -0.00773 Alpha virt. eigenvalues -- 0.00507 0.00507 0.00508 0.04653 0.04654 Alpha virt. eigenvalues -- 0.04654 0.29299 0.29300 0.29549 0.29550 Alpha virt. eigenvalues -- 0.29551 0.39333 0.44903 0.44904 0.44904 Alpha virt. eigenvalues -- 0.55883 0.55884 0.55884 0.62450 0.62451 Alpha virt. eigenvalues -- 0.62451 0.68383 0.68383 0.68383 0.71205 Alpha virt. eigenvalues -- 0.73304 0.73305 0.73306 0.73879 0.74024 Alpha virt. eigenvalues -- 0.74025 0.79368 0.79368 0.79368 1.03241 Alpha virt. eigenvalues -- 1.03241 1.30447 1.30449 1.30453 1.31207 Alpha virt. eigenvalues -- 1.31207 1.31208 1.61249 1.64395 1.64395 Alpha virt. eigenvalues -- 1.64948 1.64948 1.64948 1.72185 1.72186 Alpha virt. eigenvalues -- 1.72187 1.83190 1.83190 1.83190 1.84446 Alpha virt. eigenvalues -- 1.91142 1.91142 1.91143 1.92142 1.94382 Alpha virt. eigenvalues -- 1.94382 1.94382 1.96088 1.96089 2.10462 Alpha virt. eigenvalues -- 2.10462 2.10462 2.23796 2.23796 2.23797 Alpha virt. eigenvalues -- 2.44541 2.44542 2.45869 2.45869 2.45870 Alpha virt. eigenvalues -- 2.51565 2.51566 2.51566 2.51999 2.70554 Alpha virt. eigenvalues -- 2.70554 2.70555 2.77412 2.77412 2.82424 Alpha virt. eigenvalues -- 2.82424 2.82424 3.02067 3.08736 3.08736 Alpha virt. eigenvalues -- 3.08737 3.24131 3.24131 3.24131 3.27590 Alpha virt. eigenvalues -- 3.27590 3.27591 3.38647 3.38648 4.02692 Alpha virt. eigenvalues -- 4.34126 4.34672 4.34673 4.34674 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.722891 0.253293 -0.029895 -0.029903 -0.029904 0.253306 2 C 0.253293 4.926765 0.394204 0.394203 0.394204 -0.051613 3 H -0.029895 0.394204 0.498105 -0.023456 -0.023457 -0.003628 4 H -0.029903 0.394203 -0.023456 0.498100 -0.023458 -0.003625 5 H -0.029904 0.394204 -0.023457 -0.023458 0.498104 0.004622 6 C 0.253306 -0.051613 -0.003628 -0.003625 0.004622 4.926756 7 H -0.029900 -0.003615 0.003415 -0.000499 0.000028 0.394204 8 H -0.029898 0.004622 0.000027 0.000029 -0.000246 0.394203 9 H -0.029897 -0.003636 -0.000493 0.003424 0.000027 0.394205 10 C 0.253237 -0.051567 0.004621 -0.003627 -0.003626 -0.051596 11 H -0.029900 0.004621 -0.000246 0.000027 0.000029 -0.003621 12 H -0.029896 -0.003637 0.000028 -0.000494 0.003422 0.004621 13 H -0.029913 -0.003614 0.000028 0.003412 -0.000499 -0.003628 14 C 0.253327 -0.051619 -0.003626 0.004622 -0.003625 -0.051618 15 H -0.029906 -0.003615 -0.000499 0.000027 0.003414 0.004622 16 H -0.029904 0.004622 0.000029 -0.000246 0.000026 -0.003630 17 H -0.029887 -0.003637 0.003426 0.000028 -0.000494 -0.003625 7 8 9 10 11 12 1 N -0.029900 -0.029898 -0.029897 0.253237 -0.029900 -0.029896 2 C -0.003615 0.004622 -0.003636 -0.051567 0.004621 -0.003637 3 H 0.003415 0.000027 -0.000493 0.004621 -0.000246 0.000028 4 H -0.000499 0.000029 0.003424 -0.003627 0.000027 -0.000494 5 H 0.000028 -0.000246 0.000027 -0.003626 0.000029 0.003422 6 C 0.394204 0.394203 0.394205 -0.051596 -0.003621 0.004621 7 H 0.498109 -0.023458 -0.023457 0.004622 0.000028 -0.000246 8 H -0.023458 0.498112 -0.023458 -0.003629 0.003419 0.000027 9 H -0.023457 -0.023458 0.498109 -0.003624 -0.000497 0.000028 10 C 0.004622 -0.003629 -0.003624 4.926631 0.394211 0.394206 11 H 0.000028 0.003419 -0.000497 0.394211 0.498136 -0.023456 12 H -0.000246 0.000027 0.000028 0.394206 -0.023456 0.498130 13 H 0.000027 -0.000495 0.003419 0.394207 -0.023467 -0.023464 14 C -0.003627 -0.003624 0.004622 -0.051597 -0.003630 -0.003624 15 H 0.000027 0.000028 -0.000246 -0.003628 -0.000496 0.003418 16 H -0.000495 0.003420 0.000027 -0.003623 0.003419 -0.000497 17 H 0.003419 -0.000497 0.000028 0.004621 0.000028 0.000028 13 14 15 16 17 1 N -0.029913 0.253327 -0.029906 -0.029904 -0.029887 2 C -0.003614 -0.051619 -0.003615 0.004622 -0.003637 3 H 0.000028 -0.003626 -0.000499 0.000029 0.003426 4 H 0.003412 0.004622 0.000027 -0.000246 0.000028 5 H -0.000499 -0.003625 0.003414 0.000026 -0.000494 6 C -0.003628 -0.051618 0.004622 -0.003630 -0.003625 7 H 0.000027 -0.003627 0.000027 -0.000495 0.003419 8 H -0.000495 -0.003624 0.000028 0.003420 -0.000497 9 H 0.003419 0.004622 -0.000246 0.000027 0.000028 10 C 0.394207 -0.051597 -0.003628 -0.003623 0.004621 11 H -0.023467 -0.003630 -0.000496 0.003419 0.000028 12 H -0.023464 -0.003624 0.003418 -0.000497 0.000028 13 H 0.498155 0.004622 0.000028 0.000028 -0.000246 14 C 0.004622 4.926848 0.394200 0.394201 0.394202 15 H 0.000028 0.394200 0.498091 -0.023461 -0.023452 16 H 0.000028 0.394201 -0.023461 0.498087 -0.023450 17 H -0.000246 0.394202 -0.023452 -0.023450 0.498069 Mulliken charges: 1 1 N -0.377249 2 C -0.199979 3 H 0.181419 4 H 0.181437 5 H 0.181432 6 C -0.199957 7 H 0.181419 8 H 0.181419 9 H 0.181422 10 C -0.199840 11 H 0.181396 12 H 0.181404 13 H 0.181399 14 C -0.200054 15 H 0.181445 16 H 0.181446 17 H 0.181440 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.377249 2 C 0.344309 6 C 0.344303 10 C 0.344360 14 C 0.344277 Electronic spatial extent (au): = 429.7056 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0002 Y= 0.0002 Z= 0.0001 Tot= 0.0003 Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.9620 YY= -25.9621 ZZ= -25.9619 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0000 YY= -0.0001 ZZ= 0.0001 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.1578 YYY= 0.6838 ZZZ= 0.0784 XYY= 0.8604 XXY= -0.4428 XXZ= -0.0552 XZZ= -1.0197 YZZ= -0.2402 YYZ= -0.0224 XYZ= 0.0038 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -171.2118 YYYY= -163.3196 ZZZZ= -164.1765 XXXY= -3.6500 XXXZ= 0.3666 YYYX= 1.6699 YYYZ= -0.0365 ZZZX= -0.1868 ZZZY= -0.1575 XXYY= -53.1211 XXZZ= -52.2632 YYZZ= -60.1551 XXYZ= 0.1938 YYXZ= -0.1801 ZZXY= 1.9806 N-N= 2.181374629482D+02 E-N=-9.219251818176D+02 KE= 2.126139004277D+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 7 0.000009536 -0.000072371 0.000027213 2 6 0.003352011 0.004768507 0.008239199 3 1 -0.004954069 0.013866108 -0.000075093 4 1 -0.004957907 -0.007045575 0.011942266 5 1 0.014717655 -0.000057902 -0.000103108 6 6 -0.010154699 -0.000030023 -0.000006893 7 1 -0.004788634 0.013885748 0.000014391 8 1 -0.004772567 -0.006908690 -0.012051697 9 1 -0.004763198 -0.006940722 0.012044440 10 6 0.003361527 -0.009630792 -0.000011969 11 1 -0.004949838 -0.006797959 -0.012045162 12 1 0.014686658 0.000146386 -0.000006689 13 1 -0.004957325 -0.006751366 0.012039750 14 6 0.003349755 0.004761305 -0.008204531 15 1 0.014726148 -0.000039149 0.000105877 16 1 -0.004956009 -0.007038871 -0.011947184 17 1 -0.004949044 0.013885369 0.000039189 ------------------------------------------------------------------- Cartesian Forces: Max 0.014726148 RMS 0.007676792 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.024512493 RMS 0.007802544 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 --- 0.00766 0.00766 0.00766 0.00766 0.05172 Eigenvalues --- 0.05172 0.05172 0.06065 0.06065 0.06065 Eigenvalues --- 0.06065 0.06065 0.06065 0.06065 0.06065 Eigenvalues --- 0.14614 0.14614 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 0.35740 Eigenvalues --- 0.35740 0.35740 0.35740 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=-1.32012388D-02 EMin= 7.65814435D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03582606 RMS(Int)= 0.00001074 Iteration 2 RMS(Cart)= 0.00001491 RMS(Int)= 0.00000019 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77790 0.02449 0.00000 0.06608 0.06608 2.84397 R2 2.77790 0.02448 0.00000 0.06605 0.06605 2.84395 R3 2.77790 0.02443 0.00000 0.06592 0.06592 2.84382 R4 2.77790 0.02451 0.00000 0.06614 0.06614 2.84404 R5 2.02201 0.01473 0.00000 0.03820 0.03820 2.06021 R6 2.02201 0.01472 0.00000 0.03819 0.03819 2.06020 R7 2.02201 0.01472 0.00000 0.03818 0.03818 2.06019 R8 2.02201 0.01469 0.00000 0.03811 0.03811 2.06011 R9 2.02201 0.01469 0.00000 0.03810 0.03810 2.06011 R10 2.02201 0.01469 0.00000 0.03811 0.03811 2.06012 R11 2.02201 0.01469 0.00000 0.03810 0.03810 2.06011 R12 2.02201 0.01468 0.00000 0.03809 0.03809 2.06010 R13 2.02201 0.01467 0.00000 0.03805 0.03805 2.06006 R14 2.02201 0.01473 0.00000 0.03820 0.03820 2.06021 R15 2.02201 0.01473 0.00000 0.03820 0.03820 2.06021 R16 2.02201 0.01474 0.00000 0.03823 0.03823 2.06024 A1 1.91063 -0.00001 0.00000 -0.00001 -0.00001 1.91062 A2 1.91063 -0.00001 0.00000 -0.00015 -0.00015 1.91048 A3 1.91063 0.00002 0.00000 0.00023 0.00023 1.91086 A4 1.91063 0.00001 0.00000 -0.00004 -0.00004 1.91059 A5 1.91063 0.00000 0.00000 0.00009 0.00009 1.91072 A6 1.91063 -0.00001 0.00000 -0.00011 -0.00011 1.91052 A7 1.91063 -0.00007 0.00000 -0.00037 -0.00037 1.91027 A8 1.91063 -0.00016 0.00000 -0.00092 -0.00092 1.90971 A9 1.91063 -0.00012 0.00000 -0.00074 -0.00074 1.90989 A10 1.91063 0.00012 0.00000 0.00073 0.00073 1.91137 A11 1.91063 0.00011 0.00000 0.00065 0.00065 1.91129 A12 1.91063 0.00013 0.00000 0.00064 0.00064 1.91127 A13 1.91063 -0.00012 0.00000 -0.00071 -0.00072 1.90992 A14 1.91063 -0.00013 0.00000 -0.00072 -0.00072 1.90991 A15 1.91063 -0.00015 0.00000 -0.00083 -0.00083 1.90980 A16 1.91063 0.00012 0.00000 0.00063 0.00063 1.91126 A17 1.91063 0.00012 0.00000 0.00065 0.00065 1.91129 A18 1.91063 0.00015 0.00000 0.00098 0.00098 1.91161 A19 1.91063 -0.00013 0.00000 -0.00072 -0.00072 1.90991 A20 1.91063 -0.00014 0.00000 -0.00083 -0.00083 1.90981 A21 1.91063 -0.00021 0.00000 -0.00124 -0.00124 1.90939 A22 1.91063 0.00014 0.00000 0.00084 0.00084 1.91147 A23 1.91063 0.00018 0.00000 0.00108 0.00108 1.91171 A24 1.91063 0.00016 0.00000 0.00087 0.00087 1.91151 A25 1.91063 -0.00013 0.00000 -0.00075 -0.00075 1.90988 A26 1.91063 -0.00016 0.00000 -0.00096 -0.00096 1.90967 A27 1.91063 -0.00001 0.00000 -0.00001 -0.00001 1.91062 A28 1.91063 0.00012 0.00000 0.00060 0.00059 1.91123 A29 1.91063 0.00008 0.00000 0.00054 0.00054 1.91117 A30 1.91063 0.00009 0.00000 0.00059 0.00059 1.91122 D1 -1.04914 0.00002 0.00000 0.00090 0.00090 -1.04824 D2 1.04526 0.00002 0.00000 0.00100 0.00100 1.04626 D3 3.13965 0.00001 0.00000 0.00077 0.00077 3.14043 D4 3.13965 0.00002 0.00000 0.00105 0.00105 3.14070 D5 -1.04914 0.00003 0.00000 0.00116 0.00116 -1.04798 D6 1.04526 0.00001 0.00000 0.00093 0.00093 1.04618 D7 1.04526 0.00003 0.00000 0.00114 0.00114 1.04640 D8 3.13965 0.00004 0.00000 0.00125 0.00125 3.14090 D9 -1.04914 0.00002 0.00000 0.00101 0.00101 -1.04812 D10 1.04678 0.00001 0.00000 -0.00006 -0.00006 1.04672 D11 3.14118 0.00000 0.00000 -0.00017 -0.00017 3.14100 D12 -1.04761 0.00002 0.00000 0.00008 0.00008 -1.04753 D13 3.14118 -0.00001 0.00000 -0.00028 -0.00028 3.14090 D14 -1.04761 -0.00002 0.00000 -0.00039 -0.00039 -1.04800 D15 1.04678 0.00000 0.00000 -0.00014 -0.00014 1.04664 D16 -1.04762 -0.00002 0.00000 -0.00039 -0.00039 -1.04801 D17 1.04678 -0.00003 0.00000 -0.00050 -0.00050 1.04628 D18 3.14118 -0.00001 0.00000 -0.00025 -0.00025 3.14093 D19 3.14130 -0.00001 0.00000 -0.00007 -0.00007 3.14123 D20 -1.04749 0.00000 0.00000 0.00001 0.00001 -1.04748 D21 1.04691 -0.00002 0.00000 -0.00019 -0.00019 1.04672 D22 1.04691 0.00000 0.00000 0.00007 0.00007 1.04697 D23 3.14130 0.00001 0.00000 0.00014 0.00014 3.14145 D24 -1.04749 0.00000 0.00000 -0.00005 -0.00005 -1.04754 D25 -1.04749 0.00001 0.00000 0.00005 0.00005 -1.04743 D26 1.04691 0.00001 0.00000 0.00013 0.00013 1.04704 D27 3.14130 0.00000 0.00000 -0.00006 -0.00006 3.14124 D28 1.04697 0.00000 0.00000 -0.00032 -0.00032 1.04665 D29 3.14136 -0.00002 0.00000 -0.00064 -0.00064 3.14072 D30 -1.04743 -0.00002 0.00000 -0.00051 -0.00051 -1.04794 D31 3.14136 0.00001 0.00000 -0.00014 -0.00014 3.14122 D32 -1.04743 -0.00002 0.00000 -0.00046 -0.00046 -1.04789 D33 1.04697 -0.00001 0.00000 -0.00033 -0.00033 1.04664 D34 -1.04743 0.00001 0.00000 -0.00021 -0.00021 -1.04764 D35 1.04697 -0.00002 0.00000 -0.00053 -0.00053 1.04644 D36 3.14136 -0.00001 0.00000 -0.00040 -0.00040 3.14096 Item Value Threshold Converged? Maximum Force 0.024512 0.000450 NO RMS Force 0.007803 0.000300 NO Maximum Displacement 0.084142 0.001800 NO RMS Displacement 0.035819 0.001200 NO Predicted change in Energy=-6.831231D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.426269 -1.491722 -0.000027 2 6 0 0.075392 -0.782499 1.228899 3 1 0 -0.287339 0.245602 1.228215 4 1 0 -0.289250 -1.296714 2.118381 5 1 0 1.165595 -0.783926 1.228787 6 6 0 -1.931222 -1.491732 0.000010 7 1 0 -2.293882 -0.463657 0.000704 8 1 0 -2.293889 -2.005080 -0.890719 9 1 0 -2.293734 -2.006260 0.890129 10 6 0 0.075307 -2.910558 0.000004 11 1 0 -0.288682 -3.423887 -0.890198 12 1 0 1.165464 -2.909696 -0.000173 13 1 0 -0.288419 -3.423182 0.890687 14 6 0 0.075487 -0.782450 -1.228929 15 1 0 1.165704 -0.782572 -1.227970 16 1 0 -0.287805 -1.297602 -2.118427 17 1 0 -0.288359 0.245275 -1.229372 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.504965 0.000000 3 H 2.132176 1.090214 0.000000 4 H 2.131772 1.090210 1.780769 0.000000 5 H 2.131898 1.090204 1.780715 1.780702 0.000000 6 C 1.504953 2.457577 2.688711 2.687304 3.406047 7 H 2.131876 2.687673 2.456837 3.032670 3.684934 8 H 2.131871 3.406021 3.685335 3.684432 4.236927 9 H 2.131795 2.687957 3.034931 2.455608 3.684528 10 C 1.504883 2.457401 3.406077 2.687920 2.687229 11 H 2.131806 3.405886 4.237078 3.684618 3.684348 12 H 2.131728 2.687721 3.684492 3.034167 2.455452 13 H 2.131411 2.686997 3.684278 2.455422 3.032184 14 C 1.505001 2.457829 2.688139 3.406169 2.688625 15 H 2.131928 2.687933 3.033368 3.685009 2.456758 16 H 2.131778 3.406147 3.685308 4.236808 3.685116 17 H 2.132479 2.689188 2.457587 3.685808 3.035750 6 7 8 9 10 6 C 0.000000 7 H 1.090165 0.000000 8 H 1.090161 1.780623 0.000000 9 H 1.090168 1.780646 1.780849 0.000000 10 C 2.457484 3.405933 2.688190 2.687458 0.000000 11 H 2.687682 3.684765 2.456394 3.033062 1.090162 12 H 3.405890 4.236765 3.684905 3.684410 1.090157 13 H 2.687491 3.684120 3.034194 2.455393 1.090136 14 C 2.457693 2.688408 2.687592 3.406072 2.457462 15 H 3.406141 3.685116 3.684704 4.236917 2.687975 16 H 2.688175 3.034885 2.456047 3.684747 2.687234 17 H 2.688415 2.457193 3.033304 3.685543 3.406303 11 12 13 14 15 11 H 0.000000 12 H 1.780752 0.000000 13 H 1.780885 1.780751 0.000000 14 C 2.687852 2.687576 3.405681 0.000000 15 H 3.034119 2.456042 3.684563 1.090217 0.000000 16 H 2.455533 3.032794 3.684136 1.090215 1.780690 17 H 3.684805 3.684884 4.237007 1.090230 1.780665 16 17 16 H 0.000000 17 H 1.780698 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 7 0 -0.000023 0.000020 -0.000073 2 6 0 1.036502 -0.786285 -0.756553 3 1 0 1.018888 -0.494005 -1.806709 4 1 0 2.022494 -0.582598 -0.338354 5 1 0 0.817700 -1.850892 -0.671224 6 6 0 0.302076 1.469784 -0.115886 7 1 0 0.285795 1.761711 -1.166111 8 1 0 -0.449449 2.038741 0.431790 9 1 0 1.288290 1.671278 0.302740 10 6 0 0.023196 -0.404117 1.449344 11 1 0 -0.727551 0.166021 1.996861 12 1 0 -0.195860 -1.468805 1.532398 13 1 0 1.010038 -0.201669 1.865942 14 6 0 -1.361755 -0.279339 -0.576851 15 1 0 -1.579628 -1.344260 -0.492897 16 1 0 -2.111796 0.290083 -0.027519 17 1 0 -1.378877 0.014002 -1.626736 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6319742 4.6314222 4.6308544 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 213.3592578711 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= 6.00D-03 NBF= 135 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 135 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sw2711\Desktop\y3 lab\3rdyearlab\SW_[N(CH3)4]+_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.718456 0.222252 0.652243 -0.094891 Ang= 88.15 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=43473520. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -214.181105839 A.U. after 11 cycles NFock= 11 Conv=0.32D-08 -V/T= 2.0101 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000078843 0.000114478 -0.000004683 2 6 0.001615288 0.002271333 0.003957860 3 1 -0.000660929 -0.000127409 -0.001124703 4 1 -0.000616143 -0.000930383 -0.000623147 5 1 0.000129435 -0.000626885 -0.001137083 6 6 -0.004784449 0.000077211 -0.000022831 7 1 0.001167745 0.000573305 -0.000020427 8 1 0.001158823 -0.000317102 -0.000476650 9 1 0.001188740 -0.000327378 0.000488862 10 6 0.001600863 -0.004515731 0.000047923 11 1 -0.000658095 0.000996048 -0.000488806 12 1 0.000169381 0.001277880 -0.000013968 13 1 -0.000655885 0.000953130 0.000469641 14 6 0.001691539 0.002236113 -0.003971521 15 1 0.000108532 -0.000637180 0.001116214 16 1 -0.000652750 -0.000910156 0.000624120 17 1 -0.000723251 -0.000107272 0.001179199 ------------------------------------------------------------------- Cartesian Forces: Max 0.004784449 RMS 0.001490070 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001462475 RMS 0.000778355 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= -6.65D-03 DEPred=-6.83D-03 R= 9.73D-01 TightC=F SS= 1.41D+00 RLast= 1.87D-01 DXNew= 5.0454D-01 5.6075D-01 Trust test= 9.73D-01 RLast= 1.87D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00766 0.00766 0.00766 0.00766 0.05170 Eigenvalues --- 0.05173 0.05174 0.06068 0.06070 0.06072 Eigenvalues --- 0.06073 0.06073 0.06073 0.06073 0.06076 Eigenvalues --- 0.14613 0.14615 0.15696 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.35307 Eigenvalues --- 0.35740 0.35740 0.35741 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.38501 RFO step: Lambda=-2.91768194D-04 EMin= 7.65810031D-03 Quartic linear search produced a step of 0.03689. Iteration 1 RMS(Cart)= 0.00522603 RMS(Int)= 0.00004442 Iteration 2 RMS(Cart)= 0.00004676 RMS(Int)= 0.00002190 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002190 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84397 0.00131 0.00244 0.00292 0.00535 2.84933 R2 2.84395 0.00127 0.00244 0.00280 0.00524 2.84919 R3 2.84382 0.00137 0.00243 0.00309 0.00552 2.84934 R4 2.84404 0.00127 0.00244 0.00282 0.00526 2.84930 R5 2.06021 0.00010 0.00141 -0.00023 0.00118 2.06139 R6 2.06020 0.00014 0.00141 -0.00013 0.00128 2.06148 R7 2.06019 0.00013 0.00141 -0.00015 0.00126 2.06145 R8 2.06011 0.00016 0.00141 -0.00007 0.00133 2.06145 R9 2.06011 0.00015 0.00141 -0.00008 0.00133 2.06143 R10 2.06012 0.00015 0.00141 -0.00008 0.00132 2.06144 R11 2.06011 0.00015 0.00141 -0.00009 0.00131 2.06142 R12 2.06010 0.00017 0.00141 -0.00005 0.00136 2.06146 R13 2.06006 0.00016 0.00140 -0.00006 0.00134 2.06140 R14 2.06021 0.00011 0.00141 -0.00019 0.00122 2.06143 R15 2.06021 0.00014 0.00141 -0.00012 0.00129 2.06150 R16 2.06024 0.00013 0.00141 -0.00014 0.00127 2.06151 A1 1.91062 0.00003 0.00000 0.00027 0.00027 1.91089 A2 1.91048 -0.00001 -0.00001 -0.00004 -0.00004 1.91044 A3 1.91086 -0.00001 0.00001 -0.00015 -0.00014 1.91072 A4 1.91059 -0.00001 0.00000 -0.00001 -0.00002 1.91057 A5 1.91072 -0.00002 0.00000 -0.00019 -0.00019 1.91053 A6 1.91052 0.00002 0.00000 0.00013 0.00012 1.91064 A7 1.91027 -0.00136 -0.00001 -0.00882 -0.00887 1.90140 A8 1.90971 -0.00129 -0.00003 -0.00829 -0.00836 1.90135 A9 1.90989 -0.00135 -0.00003 -0.00873 -0.00880 1.90110 A10 1.91137 0.00133 0.00003 0.00868 0.00867 1.92004 A11 1.91129 0.00134 0.00002 0.00855 0.00853 1.91982 A12 1.91127 0.00132 0.00002 0.00856 0.00855 1.91982 A13 1.90992 -0.00133 -0.00003 -0.00850 -0.00856 1.90136 A14 1.90991 -0.00132 -0.00003 -0.00861 -0.00868 1.90123 A15 1.90980 -0.00136 -0.00003 -0.00883 -0.00891 1.90090 A16 1.91126 0.00133 0.00002 0.00865 0.00863 1.91989 A17 1.91129 0.00136 0.00002 0.00893 0.00891 1.92020 A18 1.91161 0.00132 0.00004 0.00833 0.00832 1.91993 A19 1.90991 -0.00134 -0.00003 -0.00871 -0.00878 1.90113 A20 1.90981 -0.00131 -0.00003 -0.00844 -0.00850 1.90130 A21 1.90939 -0.00127 -0.00005 -0.00818 -0.00826 1.90113 A22 1.91147 0.00132 0.00003 0.00846 0.00845 1.91992 A23 1.91171 0.00129 0.00004 0.00823 0.00823 1.91994 A24 1.91151 0.00131 0.00003 0.00859 0.00859 1.92009 A25 1.90988 -0.00131 -0.00003 -0.00840 -0.00846 1.90141 A26 1.90967 -0.00129 -0.00004 -0.00832 -0.00839 1.90128 A27 1.91062 -0.00146 0.00000 -0.00955 -0.00960 1.90103 A28 1.91123 0.00132 0.00002 0.00872 0.00870 1.91993 A29 1.91117 0.00138 0.00002 0.00889 0.00887 1.92004 A30 1.91122 0.00136 0.00002 0.00863 0.00860 1.91983 D1 -1.04824 0.00001 0.00003 0.00176 0.00179 -1.04645 D2 1.04626 0.00002 0.00004 0.00193 0.00197 1.04823 D3 3.14043 0.00003 0.00003 0.00202 0.00204 -3.14072 D4 3.14070 0.00001 0.00004 0.00163 0.00167 -3.14081 D5 -1.04798 0.00002 0.00004 0.00181 0.00185 -1.04613 D6 1.04618 0.00002 0.00003 0.00189 0.00192 1.04811 D7 1.04640 0.00000 0.00004 0.00159 0.00164 1.04803 D8 3.14090 0.00001 0.00005 0.00177 0.00181 -3.14047 D9 -1.04812 0.00001 0.00004 0.00185 0.00189 -1.04624 D10 1.04672 0.00001 0.00000 0.00068 0.00068 1.04740 D11 3.14100 0.00001 -0.00001 0.00082 0.00081 -3.14137 D12 -1.04753 -0.00001 0.00000 0.00035 0.00035 -1.04718 D13 3.14090 0.00001 -0.00001 0.00080 0.00079 -3.14150 D14 -1.04800 0.00001 -0.00001 0.00093 0.00091 -1.04709 D15 1.04664 -0.00001 0.00000 0.00046 0.00045 1.04710 D16 -1.04801 0.00002 -0.00001 0.00082 0.00081 -1.04720 D17 1.04628 0.00003 -0.00002 0.00096 0.00094 1.04722 D18 3.14093 0.00000 -0.00001 0.00049 0.00048 3.14141 D19 3.14123 0.00001 0.00000 0.00042 0.00042 -3.14153 D20 -1.04748 0.00001 0.00000 0.00030 0.00030 -1.04718 D21 1.04672 0.00003 -0.00001 0.00067 0.00066 1.04738 D22 1.04697 -0.00001 0.00000 0.00012 0.00012 1.04710 D23 3.14145 -0.00002 0.00001 0.00000 0.00000 3.14145 D24 -1.04754 0.00000 0.00000 0.00037 0.00036 -1.04718 D25 -1.04743 0.00000 0.00000 0.00029 0.00029 -1.04714 D26 1.04704 -0.00001 0.00000 0.00016 0.00017 1.04721 D27 3.14124 0.00002 0.00000 0.00054 0.00053 -3.14142 D28 1.04665 -0.00003 -0.00001 -0.00104 -0.00105 1.04560 D29 3.14072 0.00000 -0.00002 -0.00058 -0.00060 3.14012 D30 -1.04794 -0.00002 -0.00002 -0.00095 -0.00096 -1.04890 D31 3.14122 -0.00001 -0.00001 -0.00092 -0.00092 3.14030 D32 -1.04789 0.00002 -0.00002 -0.00046 -0.00048 -1.04837 D33 1.04664 0.00000 -0.00001 -0.00083 -0.00084 1.04580 D34 -1.04764 -0.00002 -0.00001 -0.00098 -0.00098 -1.04862 D35 1.04644 0.00001 -0.00002 -0.00052 -0.00054 1.04590 D36 3.14096 -0.00001 -0.00001 -0.00089 -0.00090 3.14007 Item Value Threshold Converged? Maximum Force 0.001462 0.000450 NO RMS Force 0.000778 0.000300 NO Maximum Displacement 0.013382 0.001800 NO RMS Displacement 0.005253 0.001200 NO Predicted change in Energy=-1.524521D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.426290 -1.491708 0.000042 2 6 0 0.076574 -0.781180 1.231195 3 1 0 -0.292068 0.245449 1.222940 4 1 0 -0.291090 -1.302719 2.115985 5 1 0 1.167393 -0.785955 1.221706 6 6 0 -1.934016 -1.491406 -0.000254 7 1 0 -2.287876 -0.459523 -0.000458 8 1 0 -2.287882 -2.007391 -0.893853 9 1 0 -2.287888 -2.007372 0.893362 10 6 0 0.075944 -2.913410 0.000200 11 1 0 -0.292586 -3.418955 -0.893431 12 1 0 1.166776 -2.903513 0.000266 13 1 0 -0.292865 -3.418852 0.893763 14 6 0 0.076542 -0.781165 -1.231095 15 1 0 1.167355 -0.785197 -1.221602 16 1 0 -0.290881 -1.302955 -2.115850 17 1 0 -0.293042 0.245194 -1.222914 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.507799 0.000000 3 H 2.128664 1.090840 0.000000 4 H 2.128663 1.090887 1.787275 0.000000 5 H 2.128467 1.090871 1.787127 1.787164 0.000000 6 C 1.507726 2.462389 2.684932 2.685753 3.407284 7 H 2.128593 2.685341 2.444778 3.029433 3.679555 8 H 2.128498 3.407356 3.679589 3.680063 4.231598 9 H 2.128257 2.684839 3.027726 2.445107 3.679489 10 C 1.507805 2.462063 3.407186 2.684322 2.685033 11 H 2.128486 3.407077 4.231653 3.679000 3.679407 12 H 2.128627 2.684777 3.679555 3.027240 2.444579 13 H 2.128479 2.684709 3.679057 2.443737 3.028539 14 C 1.507783 2.462290 2.685536 3.407362 2.684439 15 H 2.128680 2.684405 3.027860 3.678910 2.443308 16 H 2.128606 3.407342 3.680364 4.231835 3.678740 17 H 2.128428 2.685649 2.445855 3.680256 3.028582 6 7 8 9 10 6 C 0.000000 7 H 1.090871 0.000000 8 H 1.090863 1.787190 0.000000 9 H 1.090869 1.787387 1.787215 0.000000 10 C 2.462120 3.407229 2.684748 2.684464 0.000000 11 H 2.684680 3.679242 2.444119 3.027611 1.090857 12 H 3.407192 4.231750 3.679286 3.679048 1.090877 13 H 2.684714 3.679311 3.027851 2.443848 1.090846 14 C 2.462063 2.684845 2.684746 3.406968 2.462226 15 H 3.407187 3.679114 3.679652 4.231488 2.685753 16 H 2.685359 3.028902 2.444896 3.679619 2.684361 17 H 2.683929 2.443438 3.026847 3.678599 3.407189 11 12 13 14 15 11 H 0.000000 12 H 1.787208 0.000000 13 H 1.787194 1.787306 0.000000 14 C 2.684810 2.684999 3.407180 0.000000 15 H 3.029159 2.445450 3.680102 1.090862 0.000000 16 H 2.443720 3.027292 3.678966 1.090896 1.787234 17 H 3.678933 3.679891 4.231495 1.090905 1.787308 16 17 16 H 0.000000 17 H 1.787205 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 7 0 -0.000011 -0.000036 -0.000087 2 6 0 1.208808 -0.573420 -0.695391 3 1 0 0.877115 -1.281416 -1.456084 4 1 0 1.768404 0.239310 -1.160531 5 1 0 1.832443 -1.082068 0.041057 6 6 0 -0.872155 0.705463 -1.007497 7 1 0 -1.189364 -0.012183 -1.765364 8 1 0 -1.743082 1.116659 -0.495261 9 1 0 -0.298055 1.508903 -1.471057 10 6 0 0.445429 0.981812 1.053969 11 1 0 -0.435141 1.390930 1.551148 12 1 0 1.075198 0.462696 1.777793 13 1 0 1.009702 1.783225 0.575138 14 6 0 -0.782070 -1.113839 0.648940 15 1 0 -0.143171 -1.618954 1.374644 16 1 0 -1.653053 -0.689387 1.150221 17 1 0 -1.100990 -1.817555 -0.121220 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6252452 4.6246579 4.6242704 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 213.2093902766 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= 6.00D-03 NBF= 135 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 135 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sw2711\Desktop\y3 lab\3rdyearlab\SW_[N(CH3)4]+_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.827611 0.395268 -0.216416 -0.334646 Ang= 68.29 deg. Keep R1 ints in memory in canonical form, NReq=43473520. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -214.181272149 A.U. after 7 cycles NFock= 7 Conv=0.36D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000176905 0.000026952 -0.000043923 2 6 0.000421866 0.000582270 0.001152206 3 1 0.000154490 -0.000394624 -0.000078771 4 1 0.000145058 0.000184387 -0.000401807 5 1 -0.000456274 0.000026377 -0.000041915 6 6 -0.001433048 -0.000014448 0.000028725 7 1 0.000176160 -0.000446482 0.000006288 8 1 0.000174414 0.000216689 0.000361562 9 1 0.000117463 0.000236812 -0.000369531 10 6 0.000353678 -0.001246244 -0.000085224 11 1 0.000181538 0.000202168 0.000360744 12 1 -0.000484796 -0.000012976 0.000028923 13 1 0.000186747 0.000222057 -0.000297909 14 6 0.000422323 0.000723503 -0.001163442 15 1 -0.000463630 0.000005091 0.000054399 16 1 0.000140320 0.000148052 0.000439503 17 1 0.000186786 -0.000459582 0.000050172 ------------------------------------------------------------------- Cartesian Forces: Max 0.001433048 RMS 0.000448226 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000965004 RMS 0.000260037 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= -1.66D-04 DEPred=-1.52D-04 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 4.44D-02 DXNew= 8.4853D-01 1.3310D-01 Trust test= 1.09D+00 RLast= 4.44D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00765 0.00766 0.00766 0.00766 0.05170 Eigenvalues --- 0.05173 0.05173 0.06158 0.06160 0.06161 Eigenvalues --- 0.06161 0.06161 0.06162 0.06162 0.06164 Eigenvalues --- 0.14336 0.14614 0.14686 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16103 0.33971 Eigenvalues --- 0.35740 0.35741 0.35750 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37233 0.40714 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-9.66783252D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.05869 -0.05869 Iteration 1 RMS(Cart)= 0.00099691 RMS(Int)= 0.00000151 Iteration 2 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000146 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84933 0.00079 0.00031 0.00248 0.00279 2.85212 R2 2.84919 0.00097 0.00031 0.00300 0.00330 2.85249 R3 2.84934 0.00087 0.00032 0.00270 0.00303 2.85236 R4 2.84930 0.00080 0.00031 0.00250 0.00281 2.85211 R5 2.06139 -0.00043 0.00007 -0.00112 -0.00105 2.06034 R6 2.06148 -0.00046 0.00008 -0.00122 -0.00115 2.06033 R7 2.06145 -0.00046 0.00007 -0.00120 -0.00113 2.06032 R8 2.06145 -0.00048 0.00008 -0.00128 -0.00120 2.06025 R9 2.06143 -0.00046 0.00008 -0.00121 -0.00113 2.06030 R10 2.06144 -0.00045 0.00008 -0.00119 -0.00111 2.06033 R11 2.06142 -0.00045 0.00008 -0.00118 -0.00111 2.06031 R12 2.06146 -0.00048 0.00008 -0.00129 -0.00121 2.06025 R13 2.06140 -0.00041 0.00008 -0.00109 -0.00101 2.06039 R14 2.06143 -0.00047 0.00007 -0.00123 -0.00116 2.06027 R15 2.06150 -0.00048 0.00008 -0.00127 -0.00119 2.06030 R16 2.06151 -0.00049 0.00007 -0.00131 -0.00123 2.06028 A1 1.91089 0.00001 0.00002 -0.00008 -0.00006 1.91083 A2 1.91044 0.00002 0.00000 0.00018 0.00017 1.91062 A3 1.91072 -0.00004 -0.00001 -0.00036 -0.00037 1.91036 A4 1.91057 -0.00002 0.00000 -0.00007 -0.00007 1.91051 A5 1.91053 0.00001 -0.00001 0.00002 0.00001 1.91054 A6 1.91064 0.00002 0.00001 0.00030 0.00030 1.91095 A7 1.90140 -0.00008 -0.00052 -0.00054 -0.00107 1.90033 A8 1.90135 -0.00004 -0.00049 -0.00009 -0.00058 1.90077 A9 1.90110 -0.00003 -0.00052 -0.00020 -0.00072 1.90038 A10 1.92004 0.00007 0.00051 0.00059 0.00110 1.92114 A11 1.91982 0.00002 0.00050 -0.00016 0.00033 1.92015 A12 1.91982 0.00005 0.00050 0.00038 0.00088 1.92070 A13 1.90136 -0.00003 -0.00050 -0.00024 -0.00075 1.90061 A14 1.90123 -0.00004 -0.00051 -0.00022 -0.00073 1.90050 A15 1.90090 0.00006 -0.00052 0.00046 -0.00007 1.90083 A16 1.91989 0.00003 0.00051 0.00004 0.00054 1.92043 A17 1.92020 -0.00001 0.00052 -0.00015 0.00037 1.92057 A18 1.91993 0.00001 0.00049 0.00011 0.00060 1.92053 A19 1.90113 0.00003 -0.00052 0.00041 -0.00010 1.90103 A20 1.90130 0.00000 -0.00050 -0.00012 -0.00062 1.90068 A21 1.90113 -0.00002 -0.00048 -0.00010 -0.00059 1.90054 A22 1.91992 -0.00001 0.00050 -0.00011 0.00039 1.92031 A23 1.91994 0.00003 0.00048 0.00040 0.00088 1.92082 A24 1.92009 -0.00002 0.00050 -0.00049 0.00001 1.92010 A25 1.90141 -0.00005 -0.00050 -0.00036 -0.00086 1.90056 A26 1.90128 -0.00011 -0.00049 -0.00060 -0.00110 1.90018 A27 1.90103 -0.00003 -0.00056 -0.00015 -0.00072 1.90031 A28 1.91993 0.00007 0.00051 0.00043 0.00094 1.92087 A29 1.92004 0.00002 0.00052 -0.00004 0.00048 1.92051 A30 1.91983 0.00009 0.00050 0.00070 0.00120 1.92103 D1 -1.04645 -0.00002 0.00011 0.00011 0.00021 -1.04624 D2 1.04823 0.00000 0.00012 0.00045 0.00057 1.04880 D3 -3.14072 0.00002 0.00012 0.00075 0.00087 -3.13985 D4 -3.14081 -0.00001 0.00010 0.00012 0.00022 -3.14059 D5 -1.04613 0.00001 0.00011 0.00047 0.00058 -1.04555 D6 1.04811 0.00003 0.00011 0.00076 0.00088 1.04898 D7 1.04803 -0.00002 0.00010 -0.00013 -0.00003 1.04800 D8 -3.14047 0.00000 0.00011 0.00022 0.00032 -3.14015 D9 -1.04624 0.00001 0.00011 0.00051 0.00062 -1.04561 D10 1.04740 -0.00001 0.00004 -0.00018 -0.00014 1.04726 D11 -3.14137 -0.00003 0.00005 -0.00041 -0.00036 3.14145 D12 -1.04718 -0.00001 0.00002 -0.00013 -0.00011 -1.04730 D13 -3.14150 0.00000 0.00005 -0.00005 -0.00001 -3.14151 D14 -1.04709 -0.00001 0.00005 -0.00028 -0.00023 -1.04732 D15 1.04710 0.00000 0.00003 0.00000 0.00002 1.04712 D16 -1.04720 0.00002 0.00005 0.00028 0.00033 -1.04687 D17 1.04722 0.00001 0.00005 0.00006 0.00011 1.04733 D18 3.14141 0.00003 0.00003 0.00033 0.00036 -3.14142 D19 -3.14153 0.00002 0.00002 -0.00015 -0.00013 3.14153 D20 -1.04718 0.00002 0.00002 -0.00010 -0.00008 -1.04726 D21 1.04738 -0.00002 0.00004 -0.00082 -0.00079 1.04659 D22 1.04710 0.00001 0.00001 -0.00013 -0.00012 1.04698 D23 3.14145 0.00002 0.00000 -0.00008 -0.00008 3.14137 D24 -1.04718 -0.00003 0.00002 -0.00080 -0.00078 -1.04796 D25 -1.04714 0.00000 0.00002 -0.00030 -0.00028 -1.04742 D26 1.04721 0.00000 0.00001 -0.00025 -0.00024 1.04697 D27 -3.14142 -0.00004 0.00003 -0.00097 -0.00094 3.14083 D28 1.04560 0.00000 -0.00006 -0.00040 -0.00046 1.04514 D29 3.14012 0.00000 -0.00004 -0.00045 -0.00048 3.13964 D30 -1.04890 0.00002 -0.00006 -0.00005 -0.00010 -1.04900 D31 3.14030 -0.00001 -0.00005 -0.00069 -0.00075 3.13955 D32 -1.04837 -0.00001 -0.00003 -0.00074 -0.00077 -1.04914 D33 1.04580 0.00001 -0.00005 -0.00034 -0.00039 1.04541 D34 -1.04862 -0.00002 -0.00006 -0.00058 -0.00064 -1.04926 D35 1.04590 -0.00002 -0.00003 -0.00062 -0.00066 1.04524 D36 3.14007 0.00000 -0.00005 -0.00023 -0.00028 3.13979 Item Value Threshold Converged? Maximum Force 0.000965 0.000450 NO RMS Force 0.000260 0.000300 YES Maximum Displacement 0.003240 0.001800 NO RMS Displacement 0.000997 0.001200 YES Predicted change in Energy=-8.743215D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.426226 -1.491828 -0.000021 2 6 0 0.077175 -0.780496 1.232258 3 1 0 -0.291929 0.245366 1.222987 4 1 0 -0.290147 -1.302372 2.116245 5 1 0 1.167386 -0.784966 1.221658 6 6 0 -1.935700 -1.491371 -0.000249 7 1 0 -2.288476 -0.459789 -0.000408 8 1 0 -2.288712 -2.006944 -0.893694 9 1 0 -2.289323 -2.007032 0.892921 10 6 0 0.076301 -2.915124 0.000086 11 1 0 -0.292309 -3.420258 -0.893031 12 1 0 1.166490 -2.904744 0.000023 13 1 0 -0.292016 -3.419504 0.893798 14 6 0 0.077138 -0.780198 -1.232133 15 1 0 1.167326 -0.784148 -1.221489 16 1 0 -0.290071 -1.302580 -2.115850 17 1 0 -0.292810 0.245330 -1.223100 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.509276 0.000000 3 H 2.128762 1.090283 0.000000 4 H 2.129082 1.090280 1.787010 0.000000 5 H 2.128791 1.090272 1.786389 1.786728 0.000000 6 C 1.509474 2.464970 2.685991 2.687584 3.408989 7 H 2.129103 2.686749 2.445432 3.030426 3.679968 8 H 2.129050 3.408998 3.679726 3.681089 4.232324 9 H 2.129298 2.686978 3.028502 2.447401 3.681080 10 C 1.509406 2.464728 3.408780 2.685774 2.687058 11 H 2.129376 3.409063 4.232532 3.679835 3.680677 12 H 2.129102 2.686529 3.680465 3.027835 2.446601 13 H 2.129051 2.686116 3.679625 2.444715 3.029545 14 C 1.509269 2.464391 2.686188 3.408694 2.685099 15 H 2.128897 2.685017 3.027340 3.678756 2.443147 16 H 2.128634 3.408411 3.680214 4.232094 3.678459 17 H 2.128718 2.686632 2.446088 3.680572 3.028288 6 7 8 9 10 6 C 0.000000 7 H 1.090236 0.000000 8 H 1.090265 1.786519 0.000000 9 H 1.090279 1.786617 1.786615 0.000000 10 C 2.464796 3.408936 2.686433 2.686626 0.000000 11 H 2.686707 3.680467 2.446034 3.029009 1.090271 12 H 3.408989 4.232564 3.680109 3.680461 1.090238 13 H 2.686767 3.680404 3.029398 2.446286 1.090311 14 C 2.464715 2.686250 2.686391 3.408976 2.465010 15 H 3.408865 3.679513 3.680609 4.232564 2.687683 16 H 2.686913 3.029688 2.446295 3.680484 2.685463 17 H 2.685253 2.444351 3.027354 3.679232 3.408944 11 12 13 14 15 11 H 0.000000 12 H 1.786447 0.000000 13 H 1.786829 1.786351 0.000000 14 C 2.687266 2.686744 3.409075 0.000000 15 H 3.031088 2.447247 3.680926 1.090247 0.000000 16 H 2.445373 3.027444 3.679585 1.090266 1.786802 17 H 3.680419 3.680836 4.232289 1.090253 1.786568 16 17 16 H 0.000000 17 H 1.786906 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 7 0 -0.000011 0.000023 0.000025 2 6 0 0.817035 0.633412 -1.099597 3 1 0 1.587906 -0.069673 -1.416058 4 1 0 0.159720 0.869795 -1.936718 5 1 0 1.277395 1.544656 -0.716979 6 6 0 -0.642105 -1.265308 -0.514917 7 1 0 0.140589 -1.953321 -0.835296 8 1 0 -1.229246 -1.714569 0.286400 9 1 0 -1.288272 -1.016215 -1.357015 10 6 0 -1.073184 0.962481 0.447552 11 1 0 -1.657535 0.496307 1.241218 12 1 0 -0.599752 1.872181 0.817590 13 1 0 -1.715422 1.195182 -0.402247 14 6 0 0.898239 -0.330675 1.166934 15 1 0 1.358361 0.588661 1.529904 16 1 0 0.298579 -0.785439 1.955780 17 1 0 1.667847 -1.027182 0.833416 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6182629 4.6179683 4.6166650 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 213.0906858831 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\sw2711\Desktop\y3 lab\3rdyearlab\SW_[N(CH3)4]+_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.701470 0.261634 -0.132031 -0.649657 Ang= 90.91 deg. Keep R1 ints in memory in canonical form, NReq=43473520. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -214.181274486 A.U. after 7 cycles NFock= 7 Conv=0.26D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000075236 -0.000077809 -0.000039482 2 6 0.000023941 0.000056024 0.000067442 3 1 0.000010771 -0.000049257 0.000076194 4 1 -0.000023629 0.000101310 -0.000019646 5 1 -0.000067165 -0.000037534 0.000022382 6 6 -0.000094868 -0.000041771 0.000012936 7 1 0.000055067 0.000005902 -0.000022282 8 1 0.000044527 0.000009535 0.000031155 9 1 0.000077499 0.000039100 -0.000063458 10 6 0.000126429 -0.000137172 0.000051421 11 1 -0.000040193 0.000119608 0.000073437 12 1 -0.000012840 0.000029070 -0.000000695 13 1 -0.000007088 0.000051456 -0.000079112 14 6 0.000058887 0.000051381 -0.000085343 15 1 -0.000060718 -0.000056613 -0.000008143 16 1 -0.000004452 0.000039361 0.000029359 17 1 -0.000010931 -0.000102590 -0.000046166 ------------------------------------------------------------------- Cartesian Forces: Max 0.000137172 RMS 0.000059553 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000158939 RMS 0.000049317 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= -2.34D-06 DEPred=-8.74D-06 R= 2.67D-01 Trust test= 2.67D-01 RLast= 8.52D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00764 0.00766 0.00766 0.00774 0.05162 Eigenvalues --- 0.05172 0.05192 0.06161 0.06165 0.06166 Eigenvalues --- 0.06167 0.06169 0.06170 0.06171 0.06284 Eigenvalues --- 0.12900 0.14614 0.14950 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16050 0.16909 0.33382 Eigenvalues --- 0.35739 0.35740 0.36652 0.37219 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37339 0.38680 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-5.03969758D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.01979 -0.00426 -0.01553 Iteration 1 RMS(Cart)= 0.00101639 RMS(Int)= 0.00000080 Iteration 2 RMS(Cart)= 0.00000069 RMS(Int)= 0.00000044 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85212 0.00013 0.00014 0.00053 0.00067 2.85279 R2 2.85249 -0.00008 0.00015 -0.00005 0.00010 2.85259 R3 2.85236 -0.00004 0.00015 0.00006 0.00020 2.85257 R4 2.85211 0.00005 0.00014 0.00030 0.00044 2.85254 R5 2.06034 -0.00006 0.00000 -0.00022 -0.00023 2.06011 R6 2.06033 -0.00005 0.00000 -0.00022 -0.00022 2.06011 R7 2.06032 -0.00006 0.00000 -0.00025 -0.00025 2.06007 R8 2.06025 -0.00001 0.00000 -0.00012 -0.00012 2.06013 R9 2.06030 -0.00005 0.00000 -0.00021 -0.00021 2.06009 R10 2.06033 -0.00009 0.00000 -0.00032 -0.00032 2.06001 R11 2.06031 -0.00010 0.00000 -0.00033 -0.00033 2.05998 R12 2.06025 -0.00001 0.00000 -0.00011 -0.00012 2.06014 R13 2.06039 -0.00009 0.00000 -0.00032 -0.00032 2.06007 R14 2.06027 -0.00006 0.00000 -0.00025 -0.00026 2.06001 R15 2.06030 -0.00004 0.00000 -0.00020 -0.00020 2.06010 R16 2.06028 -0.00009 0.00000 -0.00031 -0.00032 2.05996 A1 1.91083 -0.00005 0.00000 -0.00025 -0.00024 1.91059 A2 1.91062 -0.00001 0.00000 0.00005 0.00005 1.91067 A3 1.91036 0.00009 -0.00001 0.00084 0.00083 1.91119 A4 1.91051 0.00006 0.00000 0.00016 0.00016 1.91067 A5 1.91054 -0.00003 0.00000 -0.00031 -0.00031 1.91023 A6 1.91095 -0.00006 0.00001 -0.00050 -0.00049 1.91046 A7 1.90033 0.00010 -0.00016 0.00067 0.00051 1.90084 A8 1.90077 0.00003 -0.00014 0.00016 0.00002 1.90079 A9 1.90038 -0.00002 -0.00015 0.00005 -0.00011 1.90027 A10 1.92114 -0.00009 0.00016 -0.00080 -0.00064 1.92049 A11 1.92015 -0.00001 0.00014 0.00012 0.00026 1.92041 A12 1.92070 -0.00001 0.00015 -0.00018 -0.00003 1.92067 A13 1.90061 -0.00006 -0.00015 -0.00033 -0.00048 1.90013 A14 1.90050 -0.00002 -0.00015 -0.00005 -0.00020 1.90031 A15 1.90083 -0.00006 -0.00014 -0.00029 -0.00043 1.90040 A16 1.92043 0.00004 0.00014 0.00019 0.00034 1.92077 A17 1.92057 0.00006 0.00015 0.00027 0.00042 1.92099 A18 1.92053 0.00004 0.00014 0.00020 0.00034 1.92087 A19 1.90103 -0.00016 -0.00014 -0.00104 -0.00118 1.89984 A20 1.90068 -0.00001 -0.00014 0.00014 -0.00001 1.90068 A21 1.90054 0.00001 -0.00014 0.00013 -0.00001 1.90053 A22 1.92031 0.00008 0.00014 0.00035 0.00048 1.92079 A23 1.92082 0.00005 0.00015 0.00000 0.00015 1.92097 A24 1.92010 0.00004 0.00013 0.00041 0.00054 1.92065 A25 1.90056 -0.00002 -0.00015 0.00004 -0.00011 1.90045 A26 1.90018 0.00000 -0.00015 -0.00008 -0.00023 1.89995 A27 1.90031 0.00002 -0.00016 0.00020 0.00004 1.90035 A28 1.92087 0.00000 0.00015 -0.00009 0.00006 1.92093 A29 1.92051 0.00003 0.00015 0.00041 0.00056 1.92107 A30 1.92103 -0.00004 0.00016 -0.00048 -0.00033 1.92070 D1 -1.04624 0.00002 0.00003 -0.00152 -0.00149 -1.04772 D2 1.04880 -0.00001 0.00004 -0.00200 -0.00195 1.04685 D3 -3.13985 -0.00002 0.00005 -0.00209 -0.00204 3.14130 D4 -3.14059 -0.00001 0.00003 -0.00160 -0.00157 3.14103 D5 -1.04555 -0.00004 0.00004 -0.00208 -0.00204 -1.04759 D6 1.04898 -0.00005 0.00005 -0.00217 -0.00212 1.04687 D7 1.04800 0.00001 0.00002 -0.00153 -0.00151 1.04649 D8 -3.14015 -0.00002 0.00003 -0.00201 -0.00198 3.14106 D9 -1.04561 -0.00002 0.00004 -0.00210 -0.00206 -1.04767 D10 1.04726 0.00003 0.00001 0.00067 0.00068 1.04794 D11 3.14145 0.00003 0.00001 0.00068 0.00069 -3.14105 D12 -1.04730 0.00003 0.00000 0.00071 0.00072 -1.04658 D13 -3.14151 0.00002 0.00001 0.00068 0.00070 -3.14082 D14 -1.04732 0.00002 0.00001 0.00069 0.00070 -1.04662 D15 1.04712 0.00002 0.00001 0.00073 0.00073 1.04786 D16 -1.04687 -0.00004 0.00002 -0.00002 0.00000 -1.04686 D17 1.04733 -0.00004 0.00002 -0.00001 0.00001 1.04734 D18 -3.14142 -0.00004 0.00001 0.00003 0.00004 -3.14138 D19 3.14153 -0.00004 0.00000 -0.00074 -0.00074 3.14079 D20 -1.04726 -0.00005 0.00000 -0.00086 -0.00086 -1.04812 D21 1.04659 -0.00001 -0.00001 -0.00021 -0.00021 1.04638 D22 1.04698 -0.00001 0.00000 -0.00057 -0.00057 1.04640 D23 3.14137 -0.00002 0.00000 -0.00069 -0.00069 3.14068 D24 -1.04796 0.00002 -0.00001 -0.00003 -0.00004 -1.04800 D25 -1.04742 0.00002 0.00000 0.00001 0.00001 -1.04741 D26 1.04697 0.00002 0.00000 -0.00011 -0.00011 1.04686 D27 3.14083 0.00006 -0.00001 0.00055 0.00054 3.14137 D28 1.04514 0.00003 -0.00003 0.00106 0.00103 1.04617 D29 3.13964 0.00002 -0.00002 0.00092 0.00090 3.14054 D30 -1.04900 -0.00001 -0.00002 0.00041 0.00039 -1.04861 D31 3.13955 0.00001 -0.00003 0.00108 0.00105 3.14060 D32 -1.04914 0.00000 -0.00002 0.00095 0.00092 -1.04821 D33 1.04541 -0.00003 -0.00002 0.00043 0.00041 1.04582 D34 -1.04926 0.00002 -0.00003 0.00078 0.00076 -1.04850 D35 1.04524 0.00002 -0.00002 0.00065 0.00063 1.04587 D36 3.13979 -0.00002 -0.00002 0.00014 0.00012 3.13990 Item Value Threshold Converged? Maximum Force 0.000159 0.000450 YES RMS Force 0.000049 0.000300 YES Maximum Displacement 0.003798 0.001800 NO RMS Displacement 0.001016 0.001200 YES Predicted change in Energy=-7.825194D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.426083 -1.491726 0.000112 2 6 0 0.076900 -0.780397 1.232995 3 1 0 -0.290895 0.245807 1.223573 4 1 0 -0.292153 -1.301335 2.116667 5 1 0 1.166983 -0.786478 1.223668 6 6 0 -1.935610 -1.491448 -0.000242 7 1 0 -2.287992 -0.459797 -0.000890 8 1 0 -2.288246 -2.007449 -0.893455 9 1 0 -2.288745 -2.006715 0.893139 10 6 0 0.076878 -2.914983 -0.000096 11 1 0 -0.292542 -3.419005 -0.893291 12 1 0 1.167002 -2.904288 -0.000780 13 1 0 -0.291283 -3.419588 0.893346 14 6 0 0.076932 -0.780393 -1.232597 15 1 0 1.166988 -0.785035 -1.222596 16 1 0 -0.291160 -1.302836 -2.115779 17 1 0 -0.292874 0.245008 -1.223774 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.509630 0.000000 3 H 2.129355 1.090163 0.000000 4 H 2.129317 1.090162 1.786412 0.000000 5 H 2.128925 1.090140 1.786343 1.786506 0.000000 6 C 1.509527 2.465090 2.687167 2.686708 3.408962 7 H 2.128751 2.686629 2.446545 3.029127 3.680097 8 H 2.128869 3.409012 3.680813 3.680193 4.232208 9 H 2.128901 2.686193 3.028935 2.445600 3.679712 10 C 1.509514 2.465152 3.409284 2.687142 2.686347 11 H 2.128475 3.408787 4.232252 3.680268 3.679935 12 H 2.129144 2.687273 3.680707 3.030210 2.446301 13 H 2.129011 2.686308 3.680240 2.446122 3.028022 14 C 1.509500 2.465593 2.687221 3.409572 2.687283 15 H 2.128921 2.686678 3.028498 3.680535 2.446264 16 H 2.128586 3.409208 3.680973 4.232446 3.680314 17 H 2.128823 2.687732 2.447348 3.680995 3.030696 6 7 8 9 10 6 C 0.000000 7 H 1.090173 0.000000 8 H 1.090155 1.786589 0.000000 9 H 1.090108 1.786685 1.786595 0.000000 10 C 2.465068 3.408893 2.686172 2.686818 0.000000 11 H 2.685644 3.679009 2.444448 3.028319 1.090094 12 H 3.409153 4.232319 3.679665 3.680613 1.090177 13 H 2.687012 3.680607 3.028969 2.446643 1.090141 14 C 2.464675 2.685657 2.686029 3.408672 2.464859 15 H 3.408707 3.679026 3.679847 4.232130 2.686917 16 H 2.686128 3.028334 2.445180 3.679589 2.685253 17 H 2.685310 2.443909 3.027240 3.679005 3.408760 11 12 13 14 15 11 H 0.000000 12 H 1.786555 0.000000 13 H 1.786637 1.786502 0.000000 14 C 2.685872 2.686365 3.408895 0.000000 15 H 3.029268 2.446236 3.680303 1.090112 0.000000 16 H 2.443900 3.027228 3.679058 1.090159 1.786641 17 H 3.678887 3.680356 4.232193 1.090084 1.786669 16 17 16 H 0.000000 17 H 1.786476 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 7 0 0.000125 0.000033 0.000106 2 6 0 1.418567 -0.201629 0.475854 3 1 0 1.511215 -1.203241 0.896147 4 1 0 2.094895 -0.088145 -0.371586 5 1 0 1.644799 0.545162 1.237121 6 6 0 -0.327337 -1.027897 -1.055736 7 1 0 -0.221961 -2.023169 -0.623525 8 1 0 -1.352550 -0.873305 -1.392602 9 1 0 0.362765 -0.907910 -1.891018 10 6 0 -0.142664 1.384573 -0.584094 11 1 0 -1.169379 1.518967 -0.924830 12 1 0 0.094841 2.118946 0.185824 13 1 0 0.546124 1.486521 -1.422894 14 6 0 -0.948619 -0.155062 1.163903 15 1 0 -0.703581 0.590292 1.920704 16 1 0 -1.968688 -0.006465 0.809186 17 1 0 -0.839030 -1.157800 1.577169 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6180337 4.6169614 4.6159077 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 213.0818079479 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\sw2711\Desktop\y3 lab\3rdyearlab\SW_[N(CH3)4]+_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.779423 0.052792 0.559741 0.276411 Ang= 77.58 deg. Keep R1 ints in memory in canonical form, NReq=43473520. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -214.181275903 A.U. after 7 cycles NFock= 7 Conv=0.21D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000052033 -0.000063266 0.000172418 2 6 0.000018206 0.000044565 -0.000099261 3 1 -0.000026427 -0.000002933 -0.000072282 4 1 0.000001530 -0.000035338 -0.000028284 5 1 0.000029021 -0.000023527 0.000018491 6 6 0.000119297 0.000061427 -0.000014714 7 1 -0.000018864 -0.000023469 0.000012657 8 1 -0.000043429 -0.000025961 0.000001452 9 1 -0.000016770 -0.000026511 0.000007645 10 6 -0.000014118 0.000139094 -0.000031272 11 1 0.000003840 -0.000080951 -0.000024900 12 1 0.000011667 0.000002383 0.000017097 13 1 -0.000049149 -0.000013564 0.000002858 14 6 -0.000023730 -0.000067072 0.000096563 15 1 0.000027635 0.000038427 -0.000029943 16 1 0.000020947 0.000011283 -0.000032775 17 1 0.000012375 0.000065414 0.000004249 ------------------------------------------------------------------- Cartesian Forces: Max 0.000172418 RMS 0.000051562 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000148774 RMS 0.000037208 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= -1.42D-06 DEPred=-7.83D-07 R= 1.81D+00 TightC=F SS= 1.41D+00 RLast= 6.99D-03 DXNew= 8.4853D-01 2.0970D-02 Trust test= 1.81D+00 RLast= 6.99D-03 DXMaxT set to 5.05D-01 ITU= 1 0 1 1 0 Eigenvalues --- 0.00671 0.00766 0.00766 0.00808 0.05137 Eigenvalues --- 0.05171 0.05367 0.05987 0.06167 0.06169 Eigenvalues --- 0.06170 0.06171 0.06172 0.06173 0.06440 Eigenvalues --- 0.13108 0.14633 0.15037 0.15860 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16018 0.22811 0.34200 Eigenvalues --- 0.35723 0.36084 0.36644 0.37084 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37235 0.38809 0.40831 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-2.16860899D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.68723 0.30280 0.01033 -0.00037 Iteration 1 RMS(Cart)= 0.00050821 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85279 -0.00015 -0.00023 -0.00002 -0.00025 2.85253 R2 2.85259 -0.00004 -0.00006 -0.00006 -0.00013 2.85247 R3 2.85257 -0.00006 -0.00009 -0.00006 -0.00015 2.85242 R4 2.85254 0.00000 -0.00016 0.00017 0.00000 2.85255 R5 2.06011 0.00001 0.00008 -0.00010 -0.00001 2.06010 R6 2.06011 -0.00001 0.00008 -0.00012 -0.00004 2.06007 R7 2.06007 0.00003 0.00009 -0.00006 0.00003 2.06009 R8 2.06013 -0.00002 0.00005 -0.00009 -0.00004 2.06009 R9 2.06009 0.00002 0.00008 -0.00005 0.00002 2.06012 R10 2.06001 0.00002 0.00011 -0.00011 0.00001 2.06001 R11 2.05998 0.00006 0.00012 -0.00005 0.00006 2.06004 R12 2.06014 0.00001 0.00005 -0.00004 0.00001 2.06015 R13 2.06007 0.00003 0.00011 -0.00010 0.00001 2.06007 R14 2.06001 0.00003 0.00009 -0.00007 0.00002 2.06003 R15 2.06010 0.00001 0.00008 -0.00007 0.00000 2.06011 R16 2.05996 0.00006 0.00011 -0.00004 0.00007 2.06003 A1 1.91059 0.00002 0.00008 -0.00006 0.00002 1.91060 A2 1.91067 0.00003 -0.00002 0.00017 0.00015 1.91082 A3 1.91119 -0.00008 -0.00026 -0.00015 -0.00041 1.91078 A4 1.91067 -0.00004 -0.00005 0.00002 -0.00003 1.91064 A5 1.91023 0.00004 0.00010 0.00004 0.00013 1.91037 A6 1.91046 0.00003 0.00015 -0.00001 0.00014 1.91059 A7 1.90084 -0.00010 -0.00015 -0.00016 -0.00031 1.90053 A8 1.90079 -0.00005 0.00000 -0.00017 -0.00018 1.90061 A9 1.90027 0.00003 0.00004 0.00011 0.00015 1.90042 A10 1.92049 0.00007 0.00019 -0.00003 0.00016 1.92066 A11 1.92041 0.00004 -0.00008 0.00029 0.00021 1.92062 A12 1.92067 0.00000 0.00000 -0.00005 -0.00005 1.92063 A13 1.90013 0.00003 0.00015 -0.00001 0.00015 1.90027 A14 1.90031 0.00005 0.00007 0.00015 0.00022 1.90052 A15 1.90040 -0.00001 0.00013 -0.00024 -0.00010 1.90029 A16 1.92077 -0.00002 -0.00011 0.00012 0.00002 1.92079 A17 1.92099 -0.00002 -0.00013 0.00007 -0.00006 1.92093 A18 1.92087 -0.00004 -0.00011 -0.00011 -0.00021 1.92065 A19 1.89984 0.00010 0.00037 -0.00007 0.00030 1.90014 A20 1.90068 -0.00001 0.00001 0.00001 0.00002 1.90070 A21 1.90053 -0.00004 0.00001 -0.00018 -0.00018 1.90035 A22 1.92079 -0.00002 -0.00015 0.00018 0.00003 1.92083 A23 1.92097 -0.00004 -0.00005 -0.00019 -0.00024 1.92073 A24 1.92065 0.00002 -0.00017 0.00024 0.00007 1.92072 A25 1.90045 0.00005 0.00004 0.00017 0.00021 1.90066 A26 1.89995 0.00005 0.00008 0.00017 0.00026 1.90020 A27 1.90035 0.00000 -0.00001 0.00002 0.00001 1.90035 A28 1.92093 -0.00004 -0.00003 -0.00012 -0.00014 1.92079 A29 1.92107 -0.00004 -0.00018 -0.00006 -0.00024 1.92083 A30 1.92070 -0.00001 0.00009 -0.00018 -0.00008 1.92062 D1 -1.04772 -0.00001 0.00046 -0.00098 -0.00052 -1.04824 D2 1.04685 -0.00001 0.00061 -0.00121 -0.00060 1.04624 D3 3.14130 -0.00002 0.00063 -0.00131 -0.00068 3.14062 D4 3.14103 0.00001 0.00049 -0.00107 -0.00058 3.14045 D5 -1.04759 0.00001 0.00063 -0.00130 -0.00067 -1.04826 D6 1.04687 0.00000 0.00065 -0.00140 -0.00074 1.04612 D7 1.04649 0.00000 0.00047 -0.00107 -0.00059 1.04590 D8 3.14106 -0.00001 0.00062 -0.00130 -0.00068 3.14038 D9 -1.04767 -0.00001 0.00064 -0.00139 -0.00075 -1.04843 D10 1.04794 -0.00004 -0.00021 -0.00019 -0.00040 1.04753 D11 -3.14105 -0.00002 -0.00021 0.00004 -0.00017 -3.14122 D12 -1.04658 -0.00004 -0.00022 -0.00014 -0.00036 -1.04694 D13 -3.14082 -0.00001 -0.00022 -0.00001 -0.00023 -3.14104 D14 -1.04662 0.00001 -0.00022 0.00022 0.00001 -1.04661 D15 1.04786 -0.00001 -0.00023 0.00005 -0.00018 1.04767 D16 -1.04686 0.00002 0.00000 0.00001 0.00001 -1.04686 D17 1.04734 0.00004 0.00000 0.00025 0.00024 1.04758 D18 -3.14138 0.00003 -0.00002 0.00007 0.00005 -3.14133 D19 3.14079 0.00002 0.00023 0.00069 0.00092 -3.14148 D20 -1.04812 0.00005 0.00027 0.00088 0.00115 -1.04697 D21 1.04638 0.00004 0.00007 0.00107 0.00114 1.04752 D22 1.04640 0.00001 0.00018 0.00065 0.00083 1.04724 D23 3.14068 0.00003 0.00022 0.00084 0.00106 -3.14145 D24 -1.04800 0.00002 0.00002 0.00103 0.00105 -1.04695 D25 -1.04741 -0.00003 0.00000 0.00060 0.00060 -1.04681 D26 1.04686 -0.00001 0.00004 0.00079 0.00083 1.04769 D27 3.14137 -0.00002 -0.00016 0.00098 0.00082 -3.14100 D28 1.04617 -0.00001 -0.00032 0.00044 0.00012 1.04629 D29 3.14054 0.00001 -0.00028 0.00051 0.00023 3.14077 D30 -1.04861 0.00002 -0.00012 0.00041 0.00029 -1.04833 D31 3.14060 -0.00001 -0.00032 0.00030 -0.00003 3.14057 D32 -1.04821 0.00000 -0.00028 0.00036 0.00008 -1.04813 D33 1.04582 0.00002 -0.00012 0.00026 0.00014 1.04595 D34 -1.04850 -0.00002 -0.00023 0.00034 0.00011 -1.04839 D35 1.04587 -0.00001 -0.00019 0.00040 0.00021 1.04608 D36 3.13990 0.00000 -0.00003 0.00030 0.00027 3.14017 Item Value Threshold Converged? Maximum Force 0.000149 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.001985 0.001800 NO RMS Displacement 0.000508 0.001200 YES Predicted change in Energy=-2.458498D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.426100 -1.491843 0.000113 2 6 0 0.077005 -0.780308 1.232664 3 1 0 -0.290532 0.245974 1.222523 4 1 0 -0.292500 -1.300826 2.116372 5 1 0 1.167101 -0.786895 1.223665 6 6 0 -1.935561 -1.491607 -0.000042 7 1 0 -2.288115 -0.460036 -0.000442 8 1 0 -2.288530 -2.007622 -0.893129 9 1 0 -2.288456 -2.007037 0.893345 10 6 0 0.076834 -2.915027 -0.000113 11 1 0 -0.291865 -3.419119 -0.893607 12 1 0 1.166964 -2.904355 0.000151 13 1 0 -0.292187 -3.419752 0.892911 14 6 0 0.076924 -0.780283 -1.232465 15 1 0 1.166993 -0.784831 -1.222670 16 1 0 -0.291142 -1.302302 -2.115910 17 1 0 -0.292734 0.245208 -1.223367 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.509496 0.000000 3 H 2.129007 1.090156 0.000000 4 H 2.129058 1.090143 1.786493 0.000000 5 H 2.128926 1.090153 1.786481 1.786473 0.000000 6 C 1.509460 2.464940 2.687000 2.686122 3.408899 7 H 2.128785 2.686433 2.446310 3.028252 3.680190 8 H 2.128980 3.408967 3.680580 3.679781 4.232302 9 H 2.128769 2.686151 3.029210 2.445070 3.679502 10 C 1.509436 2.465109 3.409064 2.687296 2.686124 11 H 2.128649 3.408873 4.232128 3.680643 3.679677 12 H 2.129095 2.686759 3.680089 3.029807 2.445531 13 H 2.128815 2.686708 3.680515 2.446774 3.028342 14 C 1.509503 2.465129 2.686110 3.409127 2.687212 15 H 2.129086 2.686402 3.027524 3.680430 2.446336 16 H 2.128777 3.408952 3.679985 4.232282 3.680337 17 H 2.128858 2.687095 2.445891 3.680228 3.030566 6 7 8 9 10 6 C 0.000000 7 H 1.090152 0.000000 8 H 1.090167 1.786592 0.000000 9 H 1.090111 1.786636 1.786474 0.000000 10 C 2.464925 3.408807 2.686226 2.686505 0.000000 11 H 2.686168 3.679528 2.445199 3.028786 1.090128 12 H 3.409035 4.232289 3.680017 3.680068 1.090183 13 H 2.686222 3.679909 3.028108 2.445578 1.090145 14 C 2.464740 2.685861 2.686426 3.408667 2.464918 15 H 3.408840 3.679280 3.680279 4.232190 2.687159 16 H 2.686419 3.028616 2.445860 3.679881 2.685681 17 H 2.685504 2.444271 3.027789 3.679128 3.408815 11 12 13 14 15 11 H 0.000000 12 H 1.786608 0.000000 13 H 1.786518 1.786554 0.000000 14 C 2.685942 2.686859 3.408850 0.000000 15 H 3.029194 2.446972 3.680719 1.090122 0.000000 16 H 2.444368 3.028260 3.679211 1.090161 1.786564 17 H 3.679135 3.680688 4.232088 1.090120 1.786557 16 17 16 H 0.000000 17 H 1.786455 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 7 0 0.000088 0.000095 0.000046 2 6 0 1.480079 -0.046296 0.293396 3 1 0 1.802557 -1.087370 0.318155 4 1 0 2.012583 0.491268 -0.491383 5 1 0 1.663285 0.424675 1.259343 6 6 0 -0.268450 -0.648000 -1.336491 7 1 0 0.067553 -1.684430 -1.299780 8 1 0 -1.338943 -0.609034 -1.538951 9 1 0 0.277734 -0.104939 -2.107924 10 6 0 -0.461234 1.436863 -0.035707 11 1 0 -1.530280 1.458734 -0.247935 12 1 0 -0.262964 1.895658 0.933155 13 1 0 0.085896 1.963717 -0.817685 14 6 0 -0.750425 -0.742595 1.078814 15 1 0 -0.549430 -0.268076 2.039438 16 1 0 -1.817201 -0.702233 0.857883 17 1 0 -0.411222 -1.778467 1.095297 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6177048 4.6173082 4.6168309 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 213.0876938399 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\sw2711\Desktop\y3 lab\3rdyearlab\SW_[N(CH3)4]+_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.977437 -0.180119 -0.046186 -0.100208 Ang= -24.39 deg. Keep R1 ints in memory in canonical form, NReq=43473520. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -214.181281644 A.U. after 6 cycles NFock= 6 Conv=0.70D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000033192 0.000114096 0.000011529 2 6 -0.000035784 -0.000047392 -0.000077866 3 1 0.000021287 -0.000012003 0.000007019 4 1 0.000018765 -0.000023559 -0.000012686 5 1 0.000010256 0.000041322 0.000002098 6 6 0.000024650 -0.000034948 -0.000032731 7 1 -0.000005138 -0.000028635 0.000022367 8 1 -0.000011978 0.000052482 0.000028200 9 1 -0.000049930 -0.000025661 0.000038995 10 6 -0.000025672 0.000104537 0.000012939 11 1 0.000050216 -0.000057972 -0.000010378 12 1 0.000008507 -0.000044672 -0.000006252 13 1 0.000014072 -0.000033565 0.000010179 14 6 -0.000055977 -0.000034246 0.000035704 15 1 0.000034411 -0.000000389 -0.000020175 16 1 0.000016417 0.000010361 -0.000009269 17 1 0.000019090 0.000020245 0.000000327 ------------------------------------------------------------------- Cartesian Forces: Max 0.000114096 RMS 0.000036962 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000092194 RMS 0.000026331 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= -5.74D-06 DEPred=-2.46D-07 R= 2.34D+01 TightC=F SS= 1.41D+00 RLast= 3.71D-03 DXNew= 8.4853D-01 1.1137D-02 Trust test= 2.34D+01 RLast= 3.71D-03 DXMaxT set to 5.05D-01 ITU= 1 1 0 1 1 0 Eigenvalues --- 0.00481 0.00766 0.00770 0.01090 0.04967 Eigenvalues --- 0.05174 0.05428 0.06042 0.06167 0.06168 Eigenvalues --- 0.06169 0.06170 0.06171 0.06247 0.07229 Eigenvalues --- 0.13480 0.14285 0.15022 0.15511 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16017 0.16537 0.23538 0.33504 Eigenvalues --- 0.34896 0.35816 0.36777 0.36965 0.37228 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37347 0.38032 0.49093 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-1.37791067D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.60474 0.07324 0.33248 -0.02019 0.00972 Iteration 1 RMS(Cart)= 0.00052465 RMS(Int)= 0.00000032 Iteration 2 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85253 -0.00008 -0.00014 -0.00008 -0.00022 2.85232 R2 2.85247 0.00004 0.00000 -0.00003 -0.00003 2.85244 R3 2.85242 0.00005 -0.00003 0.00002 -0.00001 2.85241 R4 2.85255 0.00000 -0.00016 0.00014 -0.00002 2.85253 R5 2.06010 -0.00002 0.00006 -0.00011 -0.00005 2.06004 R6 2.06007 -0.00001 0.00006 -0.00010 -0.00004 2.06003 R7 2.06009 0.00001 0.00005 -0.00004 0.00000 2.06009 R8 2.06009 -0.00002 0.00003 -0.00008 -0.00006 2.06003 R9 2.06012 -0.00004 0.00003 -0.00012 -0.00008 2.06003 R10 2.06001 0.00006 0.00008 -0.00001 0.00007 2.06008 R11 2.06004 0.00002 0.00006 -0.00004 0.00002 2.06006 R12 2.06015 0.00001 0.00001 0.00000 0.00001 2.06016 R13 2.06007 0.00002 0.00008 -0.00006 0.00001 2.06009 R14 2.06003 0.00004 0.00005 0.00000 0.00005 2.06009 R15 2.06011 0.00000 0.00004 -0.00006 -0.00002 2.06009 R16 2.06003 0.00001 0.00005 -0.00004 0.00001 2.06004 A1 1.91060 0.00000 0.00007 -0.00010 -0.00003 1.91057 A2 1.91082 -0.00002 -0.00007 -0.00011 -0.00018 1.91064 A3 1.91078 -0.00001 -0.00011 0.00001 -0.00010 1.91068 A4 1.91064 0.00001 -0.00004 0.00014 0.00010 1.91074 A5 1.91037 0.00002 0.00005 0.00021 0.00026 1.91062 A6 1.91059 0.00000 0.00011 -0.00015 -0.00004 1.91055 A7 1.90053 0.00001 0.00003 0.00001 0.00004 1.90057 A8 1.90061 -0.00003 0.00014 -0.00027 -0.00013 1.90048 A9 1.90042 0.00003 0.00005 0.00012 0.00017 1.90059 A10 1.92066 0.00001 0.00007 -0.00004 0.00003 1.92069 A11 1.92062 -0.00003 -0.00025 0.00017 -0.00007 1.92055 A12 1.92063 0.00000 -0.00005 0.00001 -0.00003 1.92059 A13 1.90027 0.00000 0.00017 -0.00023 -0.00006 1.90021 A14 1.90052 0.00003 0.00005 0.00014 0.00019 1.90072 A15 1.90029 0.00005 0.00027 -0.00012 0.00015 1.90044 A16 1.92079 -0.00002 -0.00019 0.00007 -0.00012 1.92067 A17 1.92093 -0.00003 -0.00019 0.00007 -0.00012 1.92081 A18 1.92065 -0.00002 -0.00010 0.00006 -0.00004 1.92061 A19 1.90014 0.00009 0.00035 0.00000 0.00035 1.90049 A20 1.90070 0.00005 0.00007 0.00010 0.00017 1.90087 A21 1.90035 0.00002 0.00015 -0.00013 0.00002 1.90037 A22 1.92083 -0.00007 -0.00025 0.00002 -0.00022 1.92060 A23 1.92073 -0.00004 -0.00002 -0.00017 -0.00019 1.92054 A24 1.92072 -0.00004 -0.00029 0.00017 -0.00012 1.92060 A25 1.90066 0.00000 0.00002 0.00003 0.00005 1.90071 A26 1.90020 0.00003 0.00004 0.00015 0.00019 1.90039 A27 1.90035 0.00002 0.00007 0.00006 0.00013 1.90049 A28 1.92079 -0.00002 -0.00004 -0.00017 -0.00021 1.92058 A29 1.92083 -0.00002 -0.00017 0.00005 -0.00012 1.92072 A30 1.92062 -0.00001 0.00007 -0.00011 -0.00004 1.92058 D1 -1.04824 0.00000 0.00067 -0.00038 0.00029 -1.04795 D2 1.04624 0.00000 0.00085 -0.00058 0.00027 1.04651 D3 3.14062 0.00000 0.00091 -0.00066 0.00025 3.14087 D4 3.14045 0.00000 0.00072 -0.00042 0.00030 3.14074 D5 -1.04826 0.00001 0.00091 -0.00063 0.00028 -1.04798 D6 1.04612 0.00001 0.00097 -0.00071 0.00026 1.04638 D7 1.04590 0.00002 0.00070 -0.00018 0.00052 1.04642 D8 3.14038 0.00002 0.00089 -0.00038 0.00051 3.14089 D9 -1.04843 0.00003 0.00095 -0.00046 0.00049 -1.04794 D10 1.04753 0.00000 -0.00007 -0.00081 -0.00088 1.04665 D11 -3.14122 -0.00002 -0.00017 -0.00078 -0.00094 3.14102 D12 -1.04694 0.00001 -0.00009 -0.00069 -0.00079 -1.04773 D13 -3.14104 -0.00002 -0.00014 -0.00092 -0.00106 3.14108 D14 -1.04661 -0.00003 -0.00024 -0.00088 -0.00112 -1.04773 D15 1.04767 -0.00001 -0.00017 -0.00080 -0.00097 1.04670 D16 -1.04686 -0.00001 -0.00001 -0.00089 -0.00090 -1.04775 D17 1.04758 -0.00002 -0.00011 -0.00085 -0.00096 1.04662 D18 -3.14133 0.00000 -0.00003 -0.00077 -0.00080 3.14106 D19 -3.14148 0.00001 -0.00013 0.00086 0.00073 -3.14075 D20 -1.04697 0.00001 -0.00018 0.00095 0.00077 -1.04621 D21 1.04752 0.00000 -0.00040 0.00113 0.00074 1.04826 D22 1.04724 0.00002 -0.00015 0.00096 0.00081 1.04805 D23 -3.14145 0.00002 -0.00020 0.00105 0.00085 -3.14059 D24 -1.04695 0.00001 -0.00041 0.00123 0.00082 -1.04613 D25 -1.04681 -0.00001 -0.00025 0.00071 0.00046 -1.04635 D26 1.04769 -0.00001 -0.00030 0.00080 0.00050 1.04819 D27 -3.14100 -0.00002 -0.00051 0.00098 0.00047 -3.14053 D28 1.04629 0.00000 -0.00038 0.00087 0.00050 1.04679 D29 3.14077 -0.00002 -0.00038 0.00077 0.00039 3.14116 D30 -1.04833 0.00000 -0.00023 0.00076 0.00053 -1.04780 D31 3.14057 0.00000 -0.00033 0.00088 0.00056 3.14113 D32 -1.04813 -0.00001 -0.00033 0.00078 0.00045 -1.04769 D33 1.04595 0.00001 -0.00018 0.00077 0.00059 1.04654 D34 -1.04839 0.00002 -0.00028 0.00109 0.00081 -1.04759 D35 1.04608 0.00001 -0.00029 0.00099 0.00070 1.04678 D36 3.14017 0.00003 -0.00014 0.00098 0.00084 3.14101 Item Value Threshold Converged? Maximum Force 0.000092 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.001987 0.001800 NO RMS Displacement 0.000525 0.001200 YES Predicted change in Energy=-1.889046D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.426233 -1.491809 0.000026 2 6 0 0.076945 -0.780249 1.232392 3 1 0 -0.290861 0.245907 1.222440 4 1 0 -0.292256 -1.300997 2.116067 5 1 0 1.167044 -0.786458 1.223291 6 6 0 -1.935677 -1.491634 0.000093 7 1 0 -2.288204 -0.460086 0.000609 8 1 0 -2.288943 -2.006803 -0.893312 9 1 0 -2.288588 -2.007737 0.893131 10 6 0 0.076897 -2.914917 0.000042 11 1 0 -0.291004 -3.419341 -0.893606 12 1 0 1.167033 -2.904284 0.001023 13 1 0 -0.292607 -3.419761 0.892807 14 6 0 0.076946 -0.780369 -1.232544 15 1 0 1.167043 -0.785483 -1.222999 16 1 0 -0.291375 -1.301998 -2.116102 17 1 0 -0.292061 0.245361 -1.223358 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.509381 0.000000 3 H 2.128915 1.090128 0.000000 4 H 2.128847 1.090123 1.786472 0.000000 5 H 2.128950 1.090154 1.786411 1.786436 0.000000 6 C 1.509444 2.464808 2.686746 2.685986 3.408865 7 H 2.128706 2.685837 2.445541 3.027557 3.679702 8 H 2.129075 3.408882 3.680142 3.679848 4.232387 9 H 2.128892 2.686553 3.029566 2.445485 3.679934 10 C 1.509428 2.464851 3.408858 2.686740 2.686093 11 H 2.128906 3.408820 4.232221 3.680423 3.679568 12 H 2.129221 2.686277 3.679813 3.028773 2.445225 13 H 2.128829 2.686803 3.680460 2.446534 3.028875 14 C 1.509492 2.464936 2.686164 3.408894 2.686909 15 H 2.129135 2.686500 3.028105 3.680308 2.446290 16 H 2.128900 3.408855 3.679929 4.232170 3.680260 17 H 2.128950 2.686773 2.445798 3.680079 3.029806 6 7 8 9 10 6 C 0.000000 7 H 1.090123 0.000000 8 H 1.090123 1.786457 0.000000 9 H 1.090149 1.786567 1.786443 0.000000 10 C 2.464992 3.408797 2.686997 2.686280 0.000000 11 H 2.686950 3.680437 2.446840 3.029091 1.090138 12 H 3.409162 4.232347 3.680907 3.679805 1.090188 13 H 2.685943 3.679416 3.028536 2.444944 1.090151 14 C 2.464943 2.686481 2.686382 3.408911 2.464866 15 H 3.409029 3.679923 3.680239 4.232410 2.686771 16 H 2.686629 3.029292 2.445863 3.680002 2.686112 17 H 2.686161 2.445473 3.027988 3.679959 3.408840 11 12 13 14 15 11 H 0.000000 12 H 1.786481 0.000000 13 H 1.786413 1.786489 0.000000 14 C 2.685970 2.687190 3.408823 0.000000 15 H 3.028466 2.446947 3.680575 1.090152 0.000000 16 H 2.444921 3.029273 3.679464 1.090152 1.786451 17 H 3.679507 3.680805 4.232171 1.090125 1.786511 16 17 16 H 0.000000 17 H 1.786424 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 7 0 0.000015 0.000023 -0.000004 2 6 0 0.653859 0.671190 1.183318 3 1 0 1.327331 -0.038546 1.664034 4 1 0 1.213413 1.538445 0.832407 5 1 0 -0.120486 0.984595 1.883749 6 6 0 1.061505 -0.438596 -0.979429 7 1 0 1.732524 -1.139056 -0.481978 8 1 0 0.579681 -0.922208 -1.829331 9 1 0 1.616947 0.437822 -1.313795 10 6 0 -0.937095 0.971798 -0.675173 11 1 0 -1.404366 0.477516 -1.527079 12 1 0 -1.698706 1.283114 0.040048 13 1 0 -0.365530 1.836656 -1.012461 14 6 0 -0.778284 -1.204420 0.471307 15 1 0 -1.541346 -0.877463 1.177894 16 1 0 -1.246449 -1.681166 -0.390068 17 1 0 -0.093024 -1.899695 0.956472 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6175726 4.6174030 4.6171367 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 213.0894967564 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\sw2711\Desktop\y3 lab\3rdyearlab\SW_[N(CH3)4]+_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.882771 0.017668 0.373342 -0.284638 Ang= 56.04 deg. Keep R1 ints in memory in canonical form, NReq=43473520. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -214.181275279 A.U. after 6 cycles NFock= 6 Conv=0.79D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000083477 0.000068614 -0.000053176 2 6 0.000030621 0.000012260 0.000122119 3 1 -0.000016792 -0.000002120 -0.000000300 4 1 -0.000054776 -0.000025560 0.000008275 5 1 -0.000000762 -0.000003451 -0.000091328 6 6 0.000080076 -0.000018370 0.000019214 7 1 -0.000022164 -0.000012047 -0.000010867 8 1 -0.000041998 -0.000017005 -0.000051279 9 1 -0.000013990 0.000011374 0.000035901 10 6 -0.000005137 0.000013458 0.000013565 11 1 0.000010301 -0.000025958 -0.000036875 12 1 -0.000013175 0.000008200 -0.000011280 13 1 0.000007387 0.000007207 0.000004522 14 6 -0.000062864 -0.000057998 0.000049710 15 1 0.000013119 0.000032585 0.000052256 16 1 -0.000045494 -0.000030070 -0.000025014 17 1 0.000052169 0.000038882 -0.000025444 ------------------------------------------------------------------- Cartesian Forces: Max 0.000122119 RMS 0.000040170 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000111167 RMS 0.000027918 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= 6.37D-06 DEPred=-1.89D-07 R=-3.37D+01 Trust test=-3.37D+01 RLast= 4.21D-03 DXMaxT set to 2.52D-01 ITU= -1 1 1 0 1 1 0 Eigenvalues --- 0.00426 0.00774 0.00859 0.01026 0.04908 Eigenvalues --- 0.05186 0.05550 0.05940 0.06167 0.06168 Eigenvalues --- 0.06169 0.06170 0.06229 0.06480 0.06991 Eigenvalues --- 0.12712 0.13750 0.14932 0.15390 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16016 0.16656 0.21204 0.27612 0.34091 Eigenvalues --- 0.35760 0.36367 0.36742 0.36917 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37231 0.37671 0.37798 0.41407 0.59369 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-1.08197619D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.57143 0.16914 0.02947 0.23056 -0.00059 Iteration 1 RMS(Cart)= 0.00031586 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85232 0.00001 0.00001 -0.00004 -0.00003 2.85228 R2 2.85244 0.00000 0.00002 -0.00004 -0.00001 2.85242 R3 2.85241 0.00000 0.00000 0.00000 -0.00001 2.85240 R4 2.85253 -0.00006 -0.00009 0.00006 -0.00003 2.85249 R5 2.06004 0.00000 0.00008 -0.00013 -0.00005 2.05999 R6 2.06003 0.00004 0.00008 -0.00008 0.00000 2.06003 R7 2.06009 0.00000 0.00005 -0.00007 -0.00002 2.06007 R8 2.06003 0.00000 0.00006 -0.00011 -0.00005 2.05998 R9 2.06003 0.00006 0.00008 -0.00004 0.00004 2.06007 R10 2.06008 0.00003 0.00004 -0.00002 0.00002 2.06011 R11 2.06006 0.00004 0.00005 -0.00001 0.00004 2.06010 R12 2.06016 -0.00002 0.00002 -0.00005 -0.00003 2.06012 R13 2.06009 0.00000 0.00007 -0.00010 -0.00004 2.06005 R14 2.06009 0.00001 0.00003 -0.00002 0.00001 2.06010 R15 2.06009 0.00005 0.00005 -0.00001 0.00004 2.06013 R16 2.06004 0.00002 0.00005 -0.00005 0.00000 2.06004 A1 1.91057 -0.00001 0.00006 -0.00008 -0.00002 1.91056 A2 1.91064 0.00000 0.00003 -0.00010 -0.00007 1.91057 A3 1.91068 0.00002 -0.00004 0.00012 0.00008 1.91076 A4 1.91074 0.00000 -0.00007 0.00005 -0.00002 1.91072 A5 1.91062 0.00001 -0.00007 0.00025 0.00018 1.91080 A6 1.91055 -0.00002 0.00010 -0.00025 -0.00015 1.91040 A7 1.90057 0.00001 -0.00006 0.00004 -0.00002 1.90055 A8 1.90048 -0.00003 0.00010 -0.00026 -0.00016 1.90032 A9 1.90059 -0.00011 -0.00009 -0.00020 -0.00029 1.90030 A10 1.92069 0.00001 0.00009 -0.00007 0.00002 1.92071 A11 1.92055 0.00004 -0.00008 0.00022 0.00013 1.92068 A12 1.92059 0.00008 0.00003 0.00028 0.00031 1.92090 A13 1.90021 0.00002 0.00010 -0.00009 0.00001 1.90022 A14 1.90072 0.00003 -0.00009 0.00034 0.00024 1.90096 A15 1.90044 0.00000 0.00006 -0.00007 -0.00001 1.90043 A16 1.92067 -0.00003 -0.00003 -0.00009 -0.00012 1.92055 A17 1.92081 -0.00002 -0.00003 -0.00009 -0.00012 1.92069 A18 1.92061 0.00000 0.00000 0.00002 0.00001 1.92063 A19 1.90049 0.00003 0.00004 0.00013 0.00018 1.90067 A20 1.90087 -0.00001 -0.00008 0.00007 0.00000 1.90087 A21 1.90037 -0.00001 0.00004 -0.00010 -0.00006 1.90031 A22 1.92060 -0.00001 -0.00002 -0.00006 -0.00008 1.92052 A23 1.92054 0.00000 0.00011 -0.00017 -0.00006 1.92048 A24 1.92060 0.00001 -0.00009 0.00013 0.00004 1.92064 A25 1.90071 -0.00006 -0.00005 -0.00012 -0.00017 1.90055 A26 1.90039 -0.00004 -0.00010 0.00012 0.00003 1.90042 A27 1.90049 0.00009 -0.00007 0.00043 0.00036 1.90085 A28 1.92058 0.00005 0.00011 -0.00003 0.00008 1.92066 A29 1.92072 -0.00004 -0.00002 -0.00026 -0.00028 1.92044 A30 1.92058 -0.00001 0.00012 -0.00014 -0.00002 1.92055 D1 -1.04795 -0.00001 0.00035 -0.00039 -0.00004 -1.04799 D2 1.04651 -0.00001 0.00049 -0.00061 -0.00012 1.04639 D3 3.14087 0.00001 0.00054 -0.00055 -0.00001 3.14086 D4 3.14074 0.00000 0.00038 -0.00034 0.00004 3.14079 D5 -1.04798 0.00000 0.00052 -0.00056 -0.00004 -1.04802 D6 1.04638 0.00001 0.00057 -0.00050 0.00006 1.04645 D7 1.04642 0.00001 0.00028 -0.00005 0.00022 1.04664 D8 3.14089 0.00001 0.00041 -0.00028 0.00014 3.14102 D9 -1.04794 0.00003 0.00046 -0.00022 0.00024 -1.04769 D10 1.04665 0.00002 0.00033 -0.00010 0.00023 1.04688 D11 3.14102 0.00001 0.00029 -0.00006 0.00023 3.14125 D12 -1.04773 0.00003 0.00027 0.00011 0.00038 -1.04734 D13 3.14108 0.00001 0.00035 -0.00023 0.00012 3.14120 D14 -1.04773 0.00000 0.00032 -0.00020 0.00012 -1.04762 D15 1.04670 0.00002 0.00029 -0.00002 0.00027 1.04697 D16 -1.04775 -0.00001 0.00038 -0.00035 0.00003 -1.04772 D17 1.04662 -0.00001 0.00035 -0.00032 0.00003 1.04665 D18 3.14106 0.00000 0.00032 -0.00014 0.00018 3.14124 D19 -3.14075 0.00000 -0.00038 0.00077 0.00039 -3.14036 D20 -1.04621 -0.00001 -0.00043 0.00082 0.00039 -1.04581 D21 1.04826 -0.00001 -0.00056 0.00096 0.00040 1.04866 D22 1.04805 0.00001 -0.00043 0.00090 0.00047 1.04852 D23 -3.14059 0.00000 -0.00048 0.00095 0.00047 -3.14012 D24 -1.04613 0.00000 -0.00062 0.00109 0.00048 -1.04565 D25 -1.04635 0.00001 -0.00036 0.00071 0.00036 -1.04600 D26 1.04819 0.00000 -0.00041 0.00076 0.00036 1.04855 D27 -3.14053 0.00000 -0.00054 0.00090 0.00036 -3.14016 D28 1.04679 -0.00001 -0.00048 0.00080 0.00032 1.04711 D29 3.14116 -0.00001 -0.00043 0.00077 0.00034 3.14149 D30 -1.04780 0.00001 -0.00039 0.00093 0.00054 -1.04726 D31 3.14113 0.00000 -0.00047 0.00093 0.00046 3.14159 D32 -1.04769 0.00000 -0.00043 0.00090 0.00047 -1.04721 D33 1.04654 0.00002 -0.00038 0.00106 0.00068 1.04722 D34 -1.04759 -0.00001 -0.00055 0.00100 0.00045 -1.04713 D35 1.04678 0.00000 -0.00050 0.00097 0.00047 1.04725 D36 3.14101 0.00002 -0.00046 0.00113 0.00067 -3.14150 Item Value Threshold Converged? Maximum Force 0.000111 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.001430 0.001800 YES RMS Displacement 0.000316 0.001200 YES Predicted change in Energy=-1.057794D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5094 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5094 -DE/DX = 0.0 ! ! R3 R(1,10) 1.5094 -DE/DX = 0.0 ! ! R4 R(1,14) 1.5095 -DE/DX = -0.0001 ! ! R5 R(2,3) 1.0901 -DE/DX = 0.0 ! ! R6 R(2,4) 1.0901 -DE/DX = 0.0 ! ! R7 R(2,5) 1.0902 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0901 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0901 -DE/DX = 0.0001 ! ! R10 R(6,9) 1.0901 -DE/DX = 0.0 ! ! R11 R(10,11) 1.0901 -DE/DX = 0.0 ! ! R12 R(10,12) 1.0902 -DE/DX = 0.0 ! ! R13 R(10,13) 1.0902 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0902 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0902 -DE/DX = 0.0001 ! ! R16 R(14,17) 1.0901 -DE/DX = 0.0 ! ! A1 A(2,1,6) 109.4678 -DE/DX = 0.0 ! ! A2 A(2,1,10) 109.4714 -DE/DX = 0.0 ! ! A3 A(2,1,14) 109.4736 -DE/DX = 0.0 ! ! A4 A(6,1,10) 109.4773 -DE/DX = 0.0 ! ! A5 A(6,1,14) 109.4707 -DE/DX = 0.0 ! ! A6 A(10,1,14) 109.4665 -DE/DX = 0.0 ! ! A7 A(1,2,3) 108.8947 -DE/DX = 0.0 ! ! A8 A(1,2,4) 108.8896 -DE/DX = 0.0 ! ! A9 A(1,2,5) 108.8959 -DE/DX = -0.0001 ! ! A10 A(3,2,4) 110.0472 -DE/DX = 0.0 ! ! A11 A(3,2,5) 110.0393 -DE/DX = 0.0 ! ! A12 A(4,2,5) 110.0419 -DE/DX = 0.0001 ! ! A13 A(1,6,7) 108.8742 -DE/DX = 0.0 ! ! A14 A(1,6,8) 108.9032 -DE/DX = 0.0 ! ! A15 A(1,6,9) 108.8873 -DE/DX = 0.0 ! ! A16 A(7,6,8) 110.0462 -DE/DX = 0.0 ! ! A17 A(7,6,9) 110.0543 -DE/DX = 0.0 ! ! A18 A(8,6,9) 110.043 -DE/DX = 0.0 ! ! A19 A(1,10,11) 108.8902 -DE/DX = 0.0 ! ! A20 A(1,10,12) 108.9119 -DE/DX = 0.0 ! ! A21 A(1,10,13) 108.8833 -DE/DX = 0.0 ! ! A22 A(11,10,12) 110.0423 -DE/DX = 0.0 ! ! A23 A(11,10,13) 110.039 -DE/DX = 0.0 ! ! A24 A(12,10,13) 110.0421 -DE/DX = 0.0 ! ! A25 A(1,14,15) 108.9029 -DE/DX = -0.0001 ! ! A26 A(1,14,16) 108.8845 -DE/DX = 0.0 ! ! A27 A(1,14,17) 108.89 -DE/DX = 0.0001 ! ! A28 A(15,14,16) 110.0413 -DE/DX = 0.0 ! ! A29 A(15,14,17) 110.0489 -DE/DX = 0.0 ! ! A30 A(16,14,17) 110.0409 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -60.0431 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) 59.9607 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) 179.9589 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) 179.9514 -DE/DX = 0.0 ! ! D5 D(10,1,2,4) -60.0448 -DE/DX = 0.0 ! ! D6 D(10,1,2,5) 59.9534 -DE/DX = 0.0 ! ! D7 D(14,1,2,3) 59.9556 -DE/DX = 0.0 ! ! D8 D(14,1,2,4) 179.9595 -DE/DX = 0.0 ! ! D9 D(14,1,2,5) -60.0424 -DE/DX = 0.0 ! ! D10 D(2,1,6,7) 59.9687 -DE/DX = 0.0 ! ! D11 D(2,1,6,8) 179.9673 -DE/DX = 0.0 ! ! D12 D(2,1,6,9) -60.0302 -DE/DX = 0.0 ! ! D13 D(10,1,6,7) 179.9706 -DE/DX = 0.0 ! ! D14 D(10,1,6,8) -60.0308 -DE/DX = 0.0 ! ! D15 D(10,1,6,9) 59.9717 -DE/DX = 0.0 ! ! D16 D(14,1,6,7) -60.0318 -DE/DX = 0.0 ! ! D17 D(14,1,6,8) 59.9668 -DE/DX = 0.0 ! ! D18 D(14,1,6,9) 179.9692 -DE/DX = 0.0 ! ! D19 D(2,1,10,11) -179.9516 -DE/DX = 0.0 ! ! D20 D(2,1,10,12) -59.9432 -DE/DX = 0.0 ! ! D21 D(2,1,10,13) 60.0609 -DE/DX = 0.0 ! ! D22 D(6,1,10,11) 60.0487 -DE/DX = 0.0 ! ! D23 D(6,1,10,12) -179.9428 -DE/DX = 0.0 ! ! D24 D(6,1,10,13) -59.9387 -DE/DX = 0.0 ! ! D25 D(14,1,10,11) -59.9514 -DE/DX = 0.0 ! ! D26 D(14,1,10,12) 60.057 -DE/DX = 0.0 ! ! D27 D(14,1,10,13) -179.9389 -DE/DX = 0.0 ! ! D28 D(2,1,14,15) 59.9765 -DE/DX = 0.0 ! ! D29 D(2,1,14,16) 179.9751 -DE/DX = 0.0 ! ! D30 D(2,1,14,17) -60.0345 -DE/DX = 0.0 ! ! D31 D(6,1,14,15) 179.9735 -DE/DX = 0.0 ! ! D32 D(6,1,14,16) -60.028 -DE/DX = 0.0 ! ! D33 D(6,1,14,17) 59.9625 -DE/DX = 0.0 ! ! D34 D(10,1,14,15) -60.0223 -DE/DX = 0.0 ! ! D35 D(10,1,14,16) 59.9763 -DE/DX = 0.0 ! ! D36 D(10,1,14,17) -180.0333 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.426233 -1.491809 0.000026 2 6 0 0.076945 -0.780249 1.232392 3 1 0 -0.290861 0.245907 1.222440 4 1 0 -0.292256 -1.300997 2.116067 5 1 0 1.167044 -0.786458 1.223291 6 6 0 -1.935677 -1.491634 0.000093 7 1 0 -2.288204 -0.460086 0.000609 8 1 0 -2.288943 -2.006803 -0.893312 9 1 0 -2.288588 -2.007737 0.893131 10 6 0 0.076897 -2.914917 0.000042 11 1 0 -0.291004 -3.419341 -0.893606 12 1 0 1.167033 -2.904284 0.001023 13 1 0 -0.292607 -3.419761 0.892807 14 6 0 0.076946 -0.780369 -1.232544 15 1 0 1.167043 -0.785483 -1.222999 16 1 0 -0.291375 -1.301998 -2.116102 17 1 0 -0.292061 0.245361 -1.223358 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.509381 0.000000 3 H 2.128915 1.090128 0.000000 4 H 2.128847 1.090123 1.786472 0.000000 5 H 2.128950 1.090154 1.786411 1.786436 0.000000 6 C 1.509444 2.464808 2.686746 2.685986 3.408865 7 H 2.128706 2.685837 2.445541 3.027557 3.679702 8 H 2.129075 3.408882 3.680142 3.679848 4.232387 9 H 2.128892 2.686553 3.029566 2.445485 3.679934 10 C 1.509428 2.464851 3.408858 2.686740 2.686093 11 H 2.128906 3.408820 4.232221 3.680423 3.679568 12 H 2.129221 2.686277 3.679813 3.028773 2.445225 13 H 2.128829 2.686803 3.680460 2.446534 3.028875 14 C 1.509492 2.464936 2.686164 3.408894 2.686909 15 H 2.129135 2.686500 3.028105 3.680308 2.446290 16 H 2.128900 3.408855 3.679929 4.232170 3.680260 17 H 2.128950 2.686773 2.445798 3.680079 3.029806 6 7 8 9 10 6 C 0.000000 7 H 1.090123 0.000000 8 H 1.090123 1.786457 0.000000 9 H 1.090149 1.786567 1.786443 0.000000 10 C 2.464992 3.408797 2.686997 2.686280 0.000000 11 H 2.686950 3.680437 2.446840 3.029091 1.090138 12 H 3.409162 4.232347 3.680907 3.679805 1.090188 13 H 2.685943 3.679416 3.028536 2.444944 1.090151 14 C 2.464943 2.686481 2.686382 3.408911 2.464866 15 H 3.409029 3.679923 3.680239 4.232410 2.686771 16 H 2.686629 3.029292 2.445863 3.680002 2.686112 17 H 2.686161 2.445473 3.027988 3.679959 3.408840 11 12 13 14 15 11 H 0.000000 12 H 1.786481 0.000000 13 H 1.786413 1.786489 0.000000 14 C 2.685970 2.687190 3.408823 0.000000 15 H 3.028466 2.446947 3.680575 1.090152 0.000000 16 H 2.444921 3.029273 3.679464 1.090152 1.786451 17 H 3.679507 3.680805 4.232171 1.090125 1.786511 16 17 16 H 0.000000 17 H 1.786424 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 7 0 0.000015 0.000023 -0.000004 2 6 0 0.653859 0.671190 1.183318 3 1 0 1.327331 -0.038546 1.664034 4 1 0 1.213413 1.538445 0.832407 5 1 0 -0.120486 0.984595 1.883749 6 6 0 1.061505 -0.438596 -0.979429 7 1 0 1.732524 -1.139056 -0.481978 8 1 0 0.579681 -0.922208 -1.829331 9 1 0 1.616947 0.437822 -1.313795 10 6 0 -0.937095 0.971798 -0.675173 11 1 0 -1.404366 0.477516 -1.527079 12 1 0 -1.698706 1.283114 0.040048 13 1 0 -0.365530 1.836656 -1.012461 14 6 0 -0.778284 -1.204420 0.471307 15 1 0 -1.541346 -0.877463 1.177894 16 1 0 -1.246449 -1.681166 -0.390068 17 1 0 -0.093024 -1.899695 0.956472 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6175726 4.6174030 4.6171367 ********************************************************************** 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 -10.41433 -10.41431 Alpha occ. eigenvalues -- -1.19645 -0.92557 -0.92556 -0.92555 -0.80747 Alpha occ. eigenvalues -- -0.69898 -0.69896 -0.69895 -0.62247 -0.62246 Alpha occ. eigenvalues -- -0.58036 -0.58034 -0.58034 -0.57935 -0.57935 Alpha occ. eigenvalues -- -0.57933 Alpha virt. eigenvalues -- -0.13301 -0.06863 -0.06663 -0.06661 -0.06661 Alpha virt. eigenvalues -- -0.02632 -0.02631 -0.02629 -0.01162 -0.01161 Alpha virt. eigenvalues -- -0.00426 -0.00425 -0.00424 0.03887 0.03888 Alpha virt. eigenvalues -- 0.03888 0.29162 0.29165 0.29165 0.29679 Alpha virt. eigenvalues -- 0.29681 0.37131 0.44844 0.44844 0.44848 Alpha virt. eigenvalues -- 0.54821 0.54825 0.54827 0.62478 0.62483 Alpha virt. eigenvalues -- 0.62484 0.67850 0.67852 0.67853 0.67970 Alpha virt. eigenvalues -- 0.73003 0.73118 0.73119 0.73124 0.73827 Alpha virt. eigenvalues -- 0.73827 0.77916 0.77917 0.77920 1.03590 Alpha virt. eigenvalues -- 1.03591 1.27489 1.27493 1.27498 1.30282 Alpha virt. eigenvalues -- 1.30283 1.30286 1.58819 1.61874 1.61879 Alpha virt. eigenvalues -- 1.61881 1.63898 1.63902 1.69262 1.69279 Alpha virt. eigenvalues -- 1.69280 1.82226 1.82230 1.82231 1.83662 Alpha virt. eigenvalues -- 1.86857 1.86864 1.86864 1.90597 1.91323 Alpha virt. eigenvalues -- 1.91325 1.91329 1.92365 1.92372 2.10498 Alpha virt. eigenvalues -- 2.10499 2.10501 2.21819 2.21819 2.21821 Alpha virt. eigenvalues -- 2.40719 2.40722 2.44139 2.44143 2.44146 Alpha virt. eigenvalues -- 2.47246 2.47842 2.47850 2.47852 2.66412 Alpha virt. eigenvalues -- 2.66413 2.66417 2.71268 2.71270 2.75277 Alpha virt. eigenvalues -- 2.75279 2.75284 2.95989 3.03761 3.03765 Alpha virt. eigenvalues -- 3.03770 3.20527 3.20530 3.20532 3.23323 Alpha virt. eigenvalues -- 3.23334 3.23334 3.32456 3.32461 3.96322 Alpha virt. eigenvalues -- 4.31129 4.33171 4.33177 4.33179 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.780280 0.240673 -0.028841 -0.028842 -0.028835 0.240709 2 C 0.240673 4.928659 0.390130 0.390133 0.390123 -0.045935 3 H -0.028841 0.390130 0.499899 -0.023034 -0.023046 -0.002992 4 H -0.028842 0.390133 -0.023034 0.499904 -0.023040 -0.002990 5 H -0.028835 0.390123 -0.023046 -0.023040 0.499922 0.003862 6 C 0.240709 -0.045935 -0.002992 -0.002990 0.003862 4.928666 7 H -0.028862 -0.002988 0.003156 -0.000390 0.000011 0.390128 8 H -0.028819 0.003862 0.000010 0.000011 -0.000192 0.390127 9 H -0.028835 -0.002995 -0.000388 0.003157 0.000010 0.390121 10 C 0.240715 -0.045932 0.003862 -0.002986 -0.002991 -0.045900 11 H -0.028836 0.003863 -0.000192 0.000010 0.000011 -0.002984 12 H -0.028808 -0.002994 0.000011 -0.000389 0.003158 0.003859 13 H -0.028852 -0.002985 0.000010 0.003152 -0.000389 -0.002993 14 C 0.240684 -0.045916 -0.002989 0.003862 -0.002990 -0.045920 15 H -0.028828 -0.002986 -0.000390 0.000011 0.003152 0.003860 16 H -0.028838 0.003862 0.000011 -0.000192 0.000010 -0.002991 17 H -0.028837 -0.002992 0.003154 0.000010 -0.000387 -0.002988 7 8 9 10 11 12 1 N -0.028862 -0.028819 -0.028835 0.240715 -0.028836 -0.028808 2 C -0.002988 0.003862 -0.002995 -0.045932 0.003863 -0.002994 3 H 0.003156 0.000010 -0.000388 0.003862 -0.000192 0.000011 4 H -0.000390 0.000011 0.003157 -0.002986 0.000010 -0.000389 5 H 0.000011 -0.000192 0.000010 -0.002991 0.000011 0.003158 6 C 0.390128 0.390127 0.390121 -0.045900 -0.002984 0.003859 7 H 0.499924 -0.023041 -0.023034 0.003863 0.000010 -0.000192 8 H -0.023041 0.499837 -0.023031 -0.002984 0.003149 0.000010 9 H -0.023034 -0.023031 0.499876 -0.002994 -0.000389 0.000011 10 C 0.003863 -0.002984 -0.002994 4.928673 0.390122 0.390122 11 H 0.000010 0.003149 -0.000389 0.390122 0.499906 -0.023034 12 H -0.000192 0.000010 0.000011 0.390122 -0.023034 0.499841 13 H 0.000011 -0.000389 0.003161 0.390113 -0.023044 -0.023041 14 C -0.002991 -0.002988 0.003862 -0.045929 -0.002996 -0.002985 15 H 0.000010 0.000011 -0.000192 -0.002979 -0.000389 0.003147 16 H -0.000388 0.003155 0.000010 -0.002995 0.003161 -0.000388 17 H 0.003158 -0.000390 0.000011 0.003862 0.000011 0.000010 13 14 15 16 17 1 N -0.028852 0.240684 -0.028828 -0.028838 -0.028837 2 C -0.002985 -0.045916 -0.002986 0.003862 -0.002992 3 H 0.000010 -0.002989 -0.000390 0.000011 0.003154 4 H 0.003152 0.003862 0.000011 -0.000192 0.000010 5 H -0.000389 -0.002990 0.003152 0.000010 -0.000387 6 C -0.002993 -0.045920 0.003860 -0.002991 -0.002988 7 H 0.000011 -0.002991 0.000010 -0.000388 0.003158 8 H -0.000389 -0.002988 0.000011 0.003155 -0.000390 9 H 0.003161 0.003862 -0.000192 0.000010 0.000011 10 C 0.390113 -0.045929 -0.002979 -0.002995 0.003862 11 H -0.023044 -0.002996 -0.000389 0.003161 0.000011 12 H -0.023041 -0.002985 0.003147 -0.000388 0.000010 13 H 0.499952 0.003864 0.000010 0.000011 -0.000192 14 C 0.003864 4.928754 0.390122 0.390120 0.390126 15 H 0.000010 0.390122 0.499847 -0.023042 -0.023031 16 H 0.000011 0.390120 -0.023042 0.499914 -0.023038 17 H -0.000192 0.390126 -0.023031 -0.023038 0.499871 Mulliken charges: 1 1 N -0.397029 2 C -0.195582 3 H 0.181627 4 H 0.181614 5 H 0.181611 6 C -0.195640 7 H 0.181615 8 H 0.181662 9 H 0.181638 10 C -0.195644 11 H 0.181622 12 H 0.181663 13 H 0.181603 14 C -0.195692 15 H 0.181668 16 H 0.181620 17 H 0.181643 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.397029 2 C 0.349271 6 C 0.349275 10 C 0.349243 14 C 0.349239 Electronic spatial extent (au): = 447.1255 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0003 Y= -0.0002 Z= -0.0002 Tot= 0.0004 Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.8369 YY= -25.8374 ZZ= -25.8374 XY= -0.0003 XZ= -0.0006 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0004 YY= -0.0002 ZZ= -0.0002 XY= -0.0003 XZ= -0.0006 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0634 YYY= -0.2309 ZZZ= 0.1919 XYY= -0.5674 XXY= -0.0292 XXZ= -0.3383 XZZ= 0.4988 YZZ= 0.2594 YYZ= 0.1463 XYZ= 0.7559 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -179.9347 YYYY= -177.2527 ZZZZ= -177.6293 XXXY= -2.3570 XXXZ= -2.0994 YYYX= 2.5152 YYYZ= -4.1575 ZZZX= 1.2103 ZZZY= 4.5601 XXYY= -54.7688 XXZZ= -54.3645 YYZZ= -57.0402 XXYZ= -0.4009 YYXZ= 0.8837 ZZXY= -0.1607 N-N= 2.130894967564D+02 E-N=-9.116398537969D+02 KE= 2.120123251054D+02 1|1| IMPERIAL COLLEGE-CHWS-269|FOpt|RB3LYP|6-31G(d,p)|C4H12N1(1+)|SW27 11|27-Jan-2014|0||# opt b3lyp/6-31g(d,p) geom=connectivity||[N(CH3)4]+ optimisation||1,1|N,-0.4262330736,-1.4918092991,0.0000260551|C,0.0769 45205,-0.7802494051,1.232391756|H,-0.2908613008,0.2459073048,1.2224399 982|H,-0.2922558671,-1.3009969357,2.1160668995|H,1.1670437037,-0.78645 80602,1.2232909773|C,-1.935677066,-1.4916344599,0.0000929507|H,-2.2882 036811,-0.460085504,0.0006092759|H,-2.2889434491,-2.0068029282,-0.8933 118485|H,-2.2885876607,-2.007737054,0.8931309734|C,0.0768965317,-2.914 9167945,0.0000421217|H,-0.2910035245,-3.419340639,-0.893605595|H,1.167 0326532,-2.9042841229,0.0010227986|H,-0.2926068636,-3.4197612832,0.892 8068041|C,0.0769455847,-0.7803694141,-1.2325444346|H,1.1670433027,-0.7 854826317,-1.2229985406|H,-0.2913749539,-1.3019978036,-2.1161024558|H, -0.2920605107,0.2453608202,-1.2233576513||Version=EM64W-G09RevD.01|Sta te=1-A|HF=-214.1812753|RMSD=7.895e-009|RMSF=4.017e-005|Dipole=0.000014 5,-0.0000663,-0.0001499|Quadrupole=0.0005833,-0.0002534,-0.0003299,-0. 0001492,-0.0001264,-0.0001223|PG=C01 [X(C4H12N1)]||@ NO SCIENCE HAS EVER MADE MORE RAPID PROGRESS IN A SHORTER TIME THAN CHEMISTRY. -- MARTIN HEINRICH KLOPROTH, 1791 (FIRST PROFESSOR OF CHEMISTRY AT THE UNIVERSITY OF BERLIN) Job cpu time: 0 days 0 hours 1 minutes 50.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Mon Jan 27 13:12:44 2014.