Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4716. 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 20-Oct-2014 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\mom12\Desktop\3rd Year Lab\Monday 20.10.14\MOM_NCH34_o ptimisation.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=tight b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine scf=conver=9 ---------------------------------------------------------------------- 1/7=10,14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,6=9,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/7=10,14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,6=9,38=5/2; 7//1,2,3,16; 1/7=10,14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----------------------- [N(CH3)4]+ optimisation ----------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C 0. 1.38593 0.50465 H 0.87368 1.89032 0.14799 H -0.87368 1.89032 0.14799 H 0. 1.38593 1.57465 C 1.20025 -0.69297 0.50465 H 1.20022 -1.70179 0.14799 H 2.0739 -0.18853 0.14799 H 1.20025 -0.69297 1.57465 C -1.20025 -0.69297 0.50465 H -2.0739 -0.18853 0.14799 H -1.20022 -1.70179 0.14799 H -1.20025 -0.69297 1.57465 C 0. 0. -1.52535 H -0.87365 0.5044 -1.88201 H 0.87365 0.5044 -1.88201 H 0. -1.00881 -1.88201 N 0. 0. 0.01465 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.07 estimate D2E/DX2 ! ! R4 R(1,17) 1.47 estimate D2E/DX2 ! ! R5 R(5,6) 1.07 estimate D2E/DX2 ! ! R6 R(5,7) 1.07 estimate D2E/DX2 ! ! R7 R(5,8) 1.07 estimate D2E/DX2 ! ! R8 R(5,17) 1.47 estimate D2E/DX2 ! ! R9 R(9,10) 1.07 estimate D2E/DX2 ! ! R10 R(9,11) 1.07 estimate D2E/DX2 ! ! R11 R(9,12) 1.07 estimate D2E/DX2 ! ! R12 R(9,17) 1.47 estimate D2E/DX2 ! ! R13 R(13,14) 1.07 estimate D2E/DX2 ! ! R14 R(13,15) 1.07 estimate D2E/DX2 ! ! R15 R(13,16) 1.07 estimate D2E/DX2 ! ! R16 R(13,17) 1.54 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.4748 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.4702 estimate D2E/DX2 ! ! A3 A(2,1,17) 109.4704 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.4702 estimate D2E/DX2 ! ! A5 A(3,1,17) 109.4704 estimate D2E/DX2 ! ! A6 A(4,1,17) 109.4712 estimate D2E/DX2 ! ! A7 A(6,5,7) 109.4748 estimate D2E/DX2 ! ! A8 A(6,5,8) 109.4702 estimate D2E/DX2 ! ! A9 A(6,5,17) 109.4704 estimate D2E/DX2 ! ! A10 A(7,5,8) 109.4702 estimate D2E/DX2 ! ! A11 A(7,5,17) 109.4704 estimate D2E/DX2 ! ! A12 A(8,5,17) 109.4712 estimate D2E/DX2 ! ! A13 A(10,9,11) 109.4748 estimate D2E/DX2 ! ! A14 A(10,9,12) 109.4702 estimate D2E/DX2 ! ! A15 A(10,9,17) 109.4704 estimate D2E/DX2 ! ! A16 A(11,9,12) 109.4702 estimate D2E/DX2 ! ! A17 A(11,9,17) 109.4704 estimate D2E/DX2 ! ! A18 A(12,9,17) 109.4712 estimate D2E/DX2 ! ! A19 A(14,13,15) 109.4714 estimate D2E/DX2 ! ! A20 A(14,13,16) 109.4714 estimate D2E/DX2 ! ! A21 A(14,13,17) 109.471 estimate D2E/DX2 ! ! A22 A(15,13,16) 109.4714 estimate D2E/DX2 ! ! A23 A(15,13,17) 109.471 estimate D2E/DX2 ! ! A24 A(16,13,17) 109.471 estimate D2E/DX2 ! ! A25 A(1,17,5) 109.4713 estimate D2E/DX2 ! ! A26 A(1,17,9) 109.4713 estimate D2E/DX2 ! ! A27 A(1,17,13) 109.4711 estimate D2E/DX2 ! ! A28 A(5,17,9) 109.4713 estimate D2E/DX2 ! ! A29 A(5,17,13) 109.4711 estimate D2E/DX2 ! ! A30 A(9,17,13) 109.4711 estimate D2E/DX2 ! ! D1 D(2,1,17,5) 59.9982 estimate D2E/DX2 ! ! D2 D(2,1,17,9) 179.9984 estimate D2E/DX2 ! ! D3 D(2,1,17,13) -60.0017 estimate D2E/DX2 ! ! D4 D(3,1,17,5) -179.9984 estimate D2E/DX2 ! ! D5 D(3,1,17,9) -59.9982 estimate D2E/DX2 ! ! D6 D(3,1,17,13) 60.0017 estimate D2E/DX2 ! ! D7 D(4,1,17,5) -60.0001 estimate D2E/DX2 ! ! D8 D(4,1,17,9) 60.0001 estimate D2E/DX2 ! ! D9 D(4,1,17,13) 180.0 estimate D2E/DX2 ! ! D10 D(6,5,17,1) 179.9984 estimate D2E/DX2 ! ! D11 D(6,5,17,9) 59.9982 estimate D2E/DX2 ! ! D12 D(6,5,17,13) -60.0017 estimate D2E/DX2 ! ! D13 D(7,5,17,1) -59.9982 estimate D2E/DX2 ! ! D14 D(7,5,17,9) -179.9984 estimate D2E/DX2 ! ! D15 D(7,5,17,13) 60.0017 estimate D2E/DX2 ! ! D16 D(8,5,17,1) 60.0001 estimate D2E/DX2 ! ! D17 D(8,5,17,9) -60.0001 estimate D2E/DX2 ! ! D18 D(8,5,17,13) -180.0 estimate D2E/DX2 ! ! D19 D(10,9,17,1) 59.9982 estimate D2E/DX2 ! ! D20 D(10,9,17,5) 179.9984 estimate D2E/DX2 ! ! D21 D(10,9,17,13) -60.0017 estimate D2E/DX2 ! ! D22 D(11,9,17,1) -179.9984 estimate D2E/DX2 ! ! D23 D(11,9,17,5) -59.9982 estimate D2E/DX2 ! ! D24 D(11,9,17,13) 60.0017 estimate D2E/DX2 ! ! D25 D(12,9,17,1) -60.0001 estimate D2E/DX2 ! ! D26 D(12,9,17,5) 60.0001 estimate D2E/DX2 ! ! D27 D(12,9,17,13) 180.0 estimate D2E/DX2 ! ! D28 D(14,13,17,1) -60.0 estimate D2E/DX2 ! ! D29 D(14,13,17,5) -180.0 estimate D2E/DX2 ! ! D30 D(14,13,17,9) 60.0 estimate D2E/DX2 ! ! D31 D(15,13,17,1) 60.0 estimate D2E/DX2 ! ! D32 D(15,13,17,5) -60.0 estimate D2E/DX2 ! ! D33 D(15,13,17,9) 180.0 estimate D2E/DX2 ! ! D34 D(16,13,17,1) 180.0 estimate D2E/DX2 ! ! D35 D(16,13,17,5) 60.0 estimate D2E/DX2 ! ! D36 D(16,13,17,9) -60.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 92 maximum allowed number of steps= 102. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.385930 0.504649 2 1 0 0.873681 1.890318 0.147994 3 1 0 -0.873681 1.890318 0.147994 4 1 0 0.000000 1.385932 1.574649 5 6 0 1.200251 -0.692965 0.504649 6 1 0 1.200223 -1.701789 0.147994 7 1 0 2.073904 -0.188529 0.147994 8 1 0 1.200252 -0.692966 1.574649 9 6 0 -1.200251 -0.692965 0.504649 10 1 0 -2.073904 -0.188529 0.147994 11 1 0 -1.200223 -1.701789 0.147994 12 1 0 -1.200252 -0.692966 1.574649 13 6 0 0.000000 0.000000 -1.525349 14 1 0 -0.873655 0.504405 -1.882014 15 1 0 0.873655 0.504405 -1.882014 16 1 0 0.000000 -1.008809 -1.882014 17 7 0 0.000000 0.000000 0.014651 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070013 0.000000 3 H 1.070013 1.747362 0.000000 4 H 1.070000 1.747303 1.747303 0.000000 5 C 2.400501 2.628155 3.331928 2.628177 0.000000 6 H 3.331928 3.606918 4.147807 3.606923 1.070013 7 H 2.628155 2.400445 3.606918 2.969065 1.070013 8 H 2.628177 2.969065 3.606923 2.400505 1.070000 9 C 2.400501 3.331928 2.628155 2.628177 2.400501 10 H 2.628155 3.606918 2.400445 2.969065 3.331928 11 H 3.331928 4.147807 3.606918 3.606923 2.628155 12 H 2.628177 3.606923 2.969065 2.400505 2.628177 13 C 2.457986 2.671460 2.671460 3.395702 2.457986 14 H 2.690077 3.015770 2.457984 3.672721 3.380966 15 H 2.690077 2.457984 3.015770 3.672721 2.690077 16 H 3.380966 3.645434 3.645434 4.205152 2.690077 17 N 1.470000 2.086720 2.086720 2.086720 1.470000 6 7 8 9 10 6 H 0.000000 7 H 1.747362 0.000000 8 H 1.747303 1.747303 0.000000 9 C 2.628155 3.331928 2.628177 0.000000 10 H 3.606918 4.147807 3.606923 1.070013 0.000000 11 H 2.400445 3.606918 2.969065 1.070013 1.747362 12 H 2.969065 3.606923 2.400505 1.070000 1.747303 13 C 2.671460 2.671460 3.395702 2.457986 2.671460 14 H 3.645434 3.645434 4.205152 2.690077 2.457984 15 H 3.015770 2.457984 3.672721 3.380966 3.645434 16 H 2.457984 3.015770 3.672721 2.690077 3.015770 17 N 2.086720 2.086720 2.086720 1.470000 2.086720 11 12 13 14 15 11 H 0.000000 12 H 1.747303 0.000000 13 C 2.671460 3.395702 0.000000 14 H 3.015770 3.672721 1.070003 0.000000 15 H 3.645434 4.205152 1.070003 1.747309 0.000000 16 H 2.457984 3.672721 1.070003 1.747309 1.747309 17 N 2.086720 2.086720 1.540000 2.148263 2.148263 16 17 16 H 0.000000 17 N 2.148263 0.000000 Stoichiometry C4H12N(1+) Framework group C3V[C3(CN),3SGV(CH2),X(H6)] Deg. of freedom 10 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.385930 0.504649 2 1 0 0.873681 1.890318 0.147994 3 1 0 -0.873681 1.890318 0.147994 4 1 0 0.000000 1.385932 1.574649 5 6 0 1.200251 -0.692965 0.504649 6 1 0 1.200223 -1.701789 0.147994 7 1 0 2.073904 -0.188529 0.147994 8 1 0 1.200252 -0.692966 1.574649 9 6 0 -1.200251 -0.692965 0.504649 10 1 0 -2.073904 -0.188529 0.147994 11 1 0 -1.200223 -1.701789 0.147994 12 1 0 -1.200252 -0.692966 1.574649 13 6 0 0.000000 0.000000 -1.525349 14 1 0 -0.873655 0.504405 -1.882014 15 1 0 0.873655 0.504405 -1.882014 16 1 0 0.000000 -1.008809 -1.882014 17 7 0 0.000000 0.000000 0.014651 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8474487 4.6986637 4.6986637 Standard basis: 6-31G(d,p) (6D, 7F) There are 81 symmetry adapted cartesian basis functions of A' symmetry. There are 54 symmetry adapted cartesian basis functions of A" symmetry. There are 81 symmetry adapted basis functions of A' symmetry. There are 54 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 216.2834202676 Hartrees. NAtoms= 17 NActive= 17 NUniq= 6 SFac= 4.00D+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= 6.17D-03 NBF= 81 54 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 81 54 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A1) (E) (E) (A1) (A1) (A1) (E) (E) (A1) (A1) (A1) (E) (E) (E) (E) (E) (E) (A2) (E) (E) (A1) Virtual (A1) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (E) (E) (A2) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A2) (E) (E) (E) (E) (A2) (A1) (E) (E) (E) (E) (A1) (A1) (A1) (E) (E) (E) (E) (E) (E) (A1) (A2) (E) (E) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (E) (E) (A2) (A2) (A1) (E) (E) (A1) (A2) (E) (E) (E) (E) (A1) (E) (E) (E) (E) (A2) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A2) (E) (E) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=63355395. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -214.175058519 A.U. after 12 cycles NFock= 12 Conv=0.52D-09 -V/T= 2.0079 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (A1) (A1) (E) (E) (E) (E) (E) (E) (E) (E) (A2) (A1) Virtual (A1) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (E) (E) (A2) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A2) (E) (E) (E) (E) (A2) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (E) (E) (A2) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A2) (A2) (A1) (E) (E) (A1) (A2) (E) (E) (E) (E) (A1) (E) (E) (E) (E) (A2) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A2) (E) (E) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -14.64982 -10.41323 -10.40683 -10.40683 -10.40682 Alpha occ. eigenvalues -- -1.21320 -0.93777 -0.93777 -0.93291 -0.81501 Alpha occ. eigenvalues -- -0.71219 -0.70811 -0.70811 -0.62867 -0.62867 Alpha occ. eigenvalues -- -0.58926 -0.58926 -0.58319 -0.58319 -0.58218 Alpha occ. eigenvalues -- -0.57879 Alpha virt. eigenvalues -- -0.12921 -0.07825 -0.05749 -0.05749 -0.05455 Alpha virt. eigenvalues -- -0.02457 -0.01777 -0.01777 -0.00690 -0.00690 Alpha virt. eigenvalues -- -0.00319 0.00717 0.00717 0.04495 0.04495 Alpha virt. eigenvalues -- 0.04789 0.28861 0.28861 0.29042 0.29674 Alpha virt. eigenvalues -- 0.29674 0.38487 0.45107 0.45107 0.45189 Alpha virt. eigenvalues -- 0.55554 0.55554 0.55737 0.62594 0.62688 Alpha virt. eigenvalues -- 0.62688 0.68090 0.68090 0.68552 0.70612 Alpha virt. eigenvalues -- 0.73246 0.73246 0.73815 0.74328 0.74378 Alpha virt. eigenvalues -- 0.74378 0.79254 0.79505 0.79505 1.03497 Alpha virt. eigenvalues -- 1.03497 1.27655 1.29437 1.29437 1.30570 Alpha virt. eigenvalues -- 1.30570 1.31428 1.56832 1.62680 1.62680 Alpha virt. eigenvalues -- 1.64239 1.65083 1.65083 1.69880 1.72470 Alpha virt. eigenvalues -- 1.72470 1.83414 1.83414 1.83490 1.84532 Alpha virt. eigenvalues -- 1.90024 1.90411 1.90411 1.92215 1.94221 Alpha virt. eigenvalues -- 1.94709 1.94709 1.95752 1.95752 2.10609 Alpha virt. eigenvalues -- 2.11172 2.11172 2.23003 2.23003 2.23979 Alpha virt. eigenvalues -- 2.43551 2.43551 2.45525 2.45712 2.45712 Alpha virt. eigenvalues -- 2.50718 2.51917 2.51917 2.51982 2.70496 Alpha virt. eigenvalues -- 2.70496 2.70709 2.75945 2.75945 2.80897 Alpha virt. eigenvalues -- 2.81440 2.81440 3.01882 3.08635 3.08824 Alpha virt. eigenvalues -- 3.08824 3.24296 3.24397 3.24397 3.27334 Alpha virt. eigenvalues -- 3.27334 3.27432 3.37900 3.37900 4.00002 Alpha virt. eigenvalues -- 4.32028 4.34279 4.34279 4.34906 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.919332 0.394225 0.394225 0.394960 -0.051511 0.004625 2 H 0.394225 0.499791 -0.023513 -0.023731 -0.003547 0.000028 3 H 0.394225 -0.023513 0.499791 -0.023731 0.004625 -0.000246 4 H 0.394960 -0.023731 -0.023731 0.498693 -0.003626 0.000024 5 C -0.051511 -0.003547 0.004625 -0.003626 4.919332 0.394225 6 H 0.004625 0.000028 -0.000246 0.000024 0.394225 0.499791 7 H -0.003547 0.003458 0.000028 -0.000516 0.394225 -0.023513 8 H -0.003626 -0.000516 0.000024 0.003612 0.394960 -0.023731 9 C -0.051511 0.004625 -0.003547 -0.003626 -0.051511 -0.003547 10 H -0.003547 0.000028 0.003458 -0.000516 0.004625 0.000028 11 H 0.004625 -0.000246 0.000028 0.000024 -0.003547 0.003458 12 H -0.003626 0.000024 -0.000516 0.003612 -0.003626 -0.000516 13 C -0.046218 -0.003436 -0.003436 0.004195 -0.046218 -0.003436 14 H -0.002580 -0.000387 0.002954 -0.000003 0.003733 0.000033 15 H -0.002580 0.002954 -0.000387 -0.000003 -0.002580 -0.000387 16 H 0.003733 0.000033 0.000033 -0.000201 -0.002580 0.002954 17 N 0.250341 -0.029994 -0.029994 -0.030485 0.250341 -0.029994 7 8 9 10 11 12 1 C -0.003547 -0.003626 -0.051511 -0.003547 0.004625 -0.003626 2 H 0.003458 -0.000516 0.004625 0.000028 -0.000246 0.000024 3 H 0.000028 0.000024 -0.003547 0.003458 0.000028 -0.000516 4 H -0.000516 0.003612 -0.003626 -0.000516 0.000024 0.003612 5 C 0.394225 0.394960 -0.051511 0.004625 -0.003547 -0.003626 6 H -0.023513 -0.023731 -0.003547 0.000028 0.003458 -0.000516 7 H 0.499791 -0.023731 0.004625 -0.000246 0.000028 0.000024 8 H -0.023731 0.498693 -0.003626 0.000024 -0.000516 0.003612 9 C 0.004625 -0.003626 4.919332 0.394225 0.394225 0.394960 10 H -0.000246 0.000024 0.394225 0.499791 -0.023513 -0.023731 11 H 0.000028 -0.000516 0.394225 -0.023513 0.499791 -0.023731 12 H 0.000024 0.003612 0.394960 -0.023731 -0.023731 0.498693 13 C -0.003436 0.004195 -0.046218 -0.003436 -0.003436 0.004195 14 H 0.000033 -0.000201 -0.002580 0.002954 -0.000387 -0.000003 15 H 0.002954 -0.000003 0.003733 0.000033 0.000033 -0.000201 16 H -0.000387 -0.000003 -0.002580 -0.000387 0.002954 -0.000003 17 N -0.029994 -0.030485 0.250341 -0.029994 -0.029994 -0.030485 13 14 15 16 17 1 C -0.046218 -0.002580 -0.002580 0.003733 0.250341 2 H -0.003436 -0.000387 0.002954 0.000033 -0.029994 3 H -0.003436 0.002954 -0.000387 0.000033 -0.029994 4 H 0.004195 -0.000003 -0.000003 -0.000201 -0.030485 5 C -0.046218 0.003733 -0.002580 -0.002580 0.250341 6 H -0.003436 0.000033 -0.000387 0.002954 -0.029994 7 H -0.003436 0.000033 0.002954 -0.000387 -0.029994 8 H 0.004195 -0.000201 -0.000003 -0.000003 -0.030485 9 C -0.046218 -0.002580 0.003733 -0.002580 0.250341 10 H -0.003436 0.002954 0.000033 -0.000387 -0.029994 11 H -0.003436 -0.000387 0.000033 0.002954 -0.029994 12 H 0.004195 -0.000003 -0.000201 -0.000003 -0.030485 13 C 4.924582 0.391787 0.391787 0.391787 0.248620 14 H 0.391787 0.492766 -0.023736 -0.023736 -0.026395 15 H 0.391787 -0.023736 0.492766 -0.023736 -0.026395 16 H 0.391787 -0.023736 -0.023736 0.492766 -0.026395 17 N 0.248620 -0.026395 -0.026395 -0.026395 6.739526 Mulliken charges: 1 1 C -0.197323 2 H 0.180204 3 H 0.180204 4 H 0.181318 5 C -0.197323 6 H 0.180204 7 H 0.180204 8 H 0.181318 9 C -0.197323 10 H 0.180204 11 H 0.180204 12 H 0.181318 13 C -0.201884 14 H 0.185747 15 H 0.185747 16 H 0.185747 17 N -0.388570 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.344404 5 C 0.344404 9 C 0.344404 13 C 0.355357 17 N -0.388570 Electronic spatial extent (au): = 436.6821 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.1315 Tot= 0.1315 Quadrupole moment (field-independent basis, Debye-Ang): XX= -26.0548 YY= -26.0548 ZZ= -25.3766 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.2261 YY= -0.2261 ZZ= 0.4521 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.8022 ZZZ= -2.5058 XYY= 0.0000 XXY= -0.8022 XXZ= 0.5978 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.5978 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -164.6214 YYYY= -164.6214 ZZZZ= -166.9131 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 4.2739 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -54.8738 XXZZ= -58.8899 YYZZ= -58.8899 XXYZ= -4.2739 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.162834202676D+02 E-N=-9.182174839203D+02 KE= 2.124928870113D+02 Symmetry A' KE= 1.660671313297D+02 Symmetry A" KE= 4.642575568153D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 0.008721176 -0.000097893 2 1 0.012000957 0.006991517 -0.004847079 3 1 -0.012000957 0.006991517 -0.004847079 4 1 0.000000000 -0.000442350 0.014851193 5 6 0.007552760 -0.004360588 -0.000097893 6 1 0.000054353 -0.013888892 -0.004847079 7 1 0.012055310 0.006897375 -0.004847079 8 1 -0.000383086 0.000221175 0.014851193 9 6 -0.007552760 -0.004360588 -0.000097893 10 1 -0.012055310 0.006897375 -0.004847079 11 1 -0.000054353 -0.013888892 -0.004847079 12 1 0.000383086 0.000221175 0.014851193 13 6 0.000000000 0.000000000 0.017757403 14 1 -0.012649991 0.007303476 -0.001629370 15 1 0.012649991 0.007303476 -0.001629370 16 1 0.000000000 -0.014606951 -0.001629370 17 7 0.000000000 0.000000000 -0.028046720 ------------------------------------------------------------------- Cartesian Forces: Max 0.028046720 RMS 0.008788199 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022675068 RMS 0.007295067 Search for a local minimum. Step number 1 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00766 0.00766 0.00766 0.05007 Eigenvalues --- 0.05007 0.05172 0.05715 0.05715 0.06065 Eigenvalues --- 0.06065 0.06065 0.06065 0.06065 0.06065 Eigenvalues --- 0.14557 0.14557 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.28519 Eigenvalues --- 0.35740 0.35740 0.35740 0.37228 0.37228 Eigenvalues --- 0.37228 0.37228 0.37228 0.37228 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 RFO step: Lambda=-1.20115500D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03507739 RMS(Int)= 0.00020385 Iteration 2 RMS(Cart)= 0.00028666 RMS(Int)= 0.00006450 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00006450 ClnCor: largest displacement from symmetrization is 2.70D-10 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02203 0.01471 0.00000 0.03828 0.03828 2.06031 R2 2.02203 0.01471 0.00000 0.03828 0.03828 2.06031 R3 2.02201 0.01485 0.00000 0.03864 0.03864 2.06065 R4 2.77790 0.02268 0.00000 0.06138 0.06138 2.83928 R5 2.02203 0.01471 0.00000 0.03828 0.03828 2.06031 R6 2.02203 0.01471 0.00000 0.03828 0.03828 2.06031 R7 2.02201 0.01485 0.00000 0.03864 0.03864 2.06065 R8 2.77790 0.02268 0.00000 0.06138 0.06138 2.83928 R9 2.02203 0.01471 0.00000 0.03828 0.03828 2.06031 R10 2.02203 0.01471 0.00000 0.03828 0.03828 2.06031 R11 2.02201 0.01485 0.00000 0.03864 0.03864 2.06065 R12 2.77790 0.02268 0.00000 0.06138 0.06138 2.83928 R13 2.02201 0.01431 0.00000 0.03725 0.03725 2.05926 R14 2.02201 0.01431 0.00000 0.03725 0.03725 2.05926 R15 2.02201 0.01431 0.00000 0.03725 0.03725 2.05926 R16 2.91018 -0.01287 0.00000 -0.04330 -0.04330 2.86688 A1 1.91070 -0.00007 0.00000 0.00046 0.00045 1.91115 A2 1.91062 0.00018 0.00000 0.00062 0.00062 1.91123 A3 1.91062 0.00021 0.00000 0.00144 0.00144 1.91206 A4 1.91062 0.00018 0.00000 0.00062 0.00062 1.91123 A5 1.91062 0.00021 0.00000 0.00144 0.00144 1.91206 A6 1.91063 -0.00071 0.00000 -0.00458 -0.00458 1.90605 A7 1.91070 -0.00007 0.00000 0.00046 0.00045 1.91115 A8 1.91062 0.00018 0.00000 0.00062 0.00062 1.91123 A9 1.91062 0.00021 0.00000 0.00144 0.00144 1.91206 A10 1.91062 0.00018 0.00000 0.00062 0.00062 1.91123 A11 1.91062 0.00021 0.00000 0.00144 0.00144 1.91206 A12 1.91063 -0.00071 0.00000 -0.00458 -0.00458 1.90605 A13 1.91070 -0.00007 0.00000 0.00046 0.00045 1.91115 A14 1.91062 0.00018 0.00000 0.00062 0.00062 1.91123 A15 1.91062 0.00021 0.00000 0.00144 0.00144 1.91206 A16 1.91062 0.00018 0.00000 0.00062 0.00062 1.91123 A17 1.91062 0.00021 0.00000 0.00144 0.00144 1.91206 A18 1.91063 -0.00071 0.00000 -0.00458 -0.00458 1.90605 A19 1.91064 0.00337 0.00000 0.01959 0.01937 1.93001 A20 1.91064 0.00337 0.00000 0.01959 0.01937 1.93001 A21 1.91063 -0.00337 0.00000 -0.01959 -0.01980 1.89083 A22 1.91064 0.00337 0.00000 0.01959 0.01937 1.93001 A23 1.91063 -0.00337 0.00000 -0.01959 -0.01980 1.89083 A24 1.91063 -0.00337 0.00000 -0.01959 -0.01980 1.89083 A25 1.91063 0.00057 0.00000 0.00896 0.00883 1.91946 A26 1.91063 0.00057 0.00000 0.00896 0.00883 1.91946 A27 1.91063 -0.00057 0.00000 -0.00896 -0.00891 1.90172 A28 1.91063 0.00057 0.00000 0.00896 0.00883 1.91946 A29 1.91063 -0.00057 0.00000 -0.00896 -0.00891 1.90172 A30 1.91063 -0.00057 0.00000 -0.00896 -0.00891 1.90172 D1 1.04717 -0.00078 0.00000 -0.01214 -0.01217 1.03500 D2 3.14157 0.00062 0.00000 0.00982 0.00984 -3.13178 D3 -1.04723 -0.00008 0.00000 -0.00116 -0.00117 -1.04839 D4 -3.14157 -0.00062 0.00000 -0.00982 -0.00984 3.13178 D5 -1.04717 0.00078 0.00000 0.01214 0.01217 -1.03500 D6 1.04723 0.00008 0.00000 0.00116 0.00117 1.04839 D7 -1.04720 -0.00070 0.00000 -0.01098 -0.01100 -1.05820 D8 1.04720 0.00070 0.00000 0.01098 0.01100 1.05820 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 3.14157 0.00062 0.00000 0.00982 0.00984 -3.13178 D11 1.04717 -0.00078 0.00000 -0.01214 -0.01217 1.03500 D12 -1.04723 -0.00008 0.00000 -0.00116 -0.00117 -1.04839 D13 -1.04717 0.00078 0.00000 0.01214 0.01217 -1.03500 D14 -3.14157 -0.00062 0.00000 -0.00982 -0.00984 3.13178 D15 1.04723 0.00008 0.00000 0.00116 0.00117 1.04839 D16 1.04720 0.00070 0.00000 0.01098 0.01100 1.05820 D17 -1.04720 -0.00070 0.00000 -0.01098 -0.01100 -1.05820 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 1.04717 -0.00078 0.00000 -0.01214 -0.01217 1.03500 D20 3.14157 0.00062 0.00000 0.00982 0.00984 -3.13178 D21 -1.04723 -0.00008 0.00000 -0.00116 -0.00117 -1.04839 D22 -3.14157 -0.00062 0.00000 -0.00982 -0.00984 3.13178 D23 -1.04717 0.00078 0.00000 0.01214 0.01217 -1.03500 D24 1.04723 0.00008 0.00000 0.00116 0.00117 1.04839 D25 -1.04720 -0.00070 0.00000 -0.01098 -0.01100 -1.05820 D26 1.04720 0.00070 0.00000 0.01098 0.01100 1.05820 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D31 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D32 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D33 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D34 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D35 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D36 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 Item Value Threshold Converged? Maximum Force 0.022675 0.000015 NO RMS Force 0.007295 0.000010 NO Maximum Displacement 0.084990 0.000060 NO RMS Displacement 0.035183 0.000040 NO Predicted change in Energy=-6.221162D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.420962 0.496064 2 1 0 0.890363 1.932619 0.129802 3 1 0 -0.890363 1.932619 0.129802 4 1 0 0.000000 1.425689 1.586503 5 6 0 1.230590 -0.710481 0.496064 6 1 0 1.228515 -1.737386 0.129802 7 1 0 2.118878 -0.195232 0.129802 8 1 0 1.234683 -0.712844 1.586503 9 6 0 -1.230590 -0.710481 0.496064 10 1 0 -2.118878 -0.195232 0.129802 11 1 0 -1.228515 -1.737386 0.129802 12 1 0 -1.234683 -0.712844 1.586503 13 6 0 0.000000 0.000000 -1.509199 14 1 0 -0.895801 0.517191 -1.852027 15 1 0 0.895801 0.517191 -1.852027 16 1 0 0.000000 -1.034381 -1.852027 17 7 0 0.000000 0.000000 0.007886 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090269 0.000000 3 H 1.090269 1.780727 0.000000 4 H 1.090449 1.780927 1.780927 0.000000 5 C 2.461179 2.689959 3.408602 2.695669 0.000000 6 H 3.408602 3.685551 4.237757 3.692732 1.090269 7 H 2.689959 2.457030 3.685551 3.039574 1.090269 8 H 2.695669 3.039574 3.692732 2.469366 1.090449 9 C 2.461179 3.408602 2.689959 2.695669 2.461179 10 H 2.689959 3.685551 2.457030 3.039574 3.408602 11 H 3.408602 4.237757 3.685551 3.692732 2.689959 12 H 2.695669 3.692732 3.039574 2.469366 2.695669 13 C 2.457685 2.685905 2.685905 3.408219 2.457685 14 H 2.670728 3.020176 2.435387 3.667603 3.397387 15 H 2.670728 2.435387 3.020176 3.667603 2.670728 16 H 3.397387 3.677428 3.677428 4.227934 2.670728 17 N 1.502482 2.131343 2.131343 2.127115 1.502482 6 7 8 9 10 6 H 0.000000 7 H 1.780727 0.000000 8 H 1.780927 1.780927 0.000000 9 C 2.689959 3.408602 2.695669 0.000000 10 H 3.685551 4.237757 3.692732 1.090269 0.000000 11 H 2.457030 3.685551 3.039574 1.090269 1.780727 12 H 3.039574 3.692732 2.469366 1.090449 1.780927 13 C 2.685905 2.685905 3.408219 2.457685 2.685905 14 H 3.677428 3.677428 4.227934 2.670728 2.435387 15 H 3.020176 2.435387 3.667603 3.397387 3.677428 16 H 2.435387 3.020176 3.667603 2.670728 3.020176 17 N 2.131343 2.131343 2.127115 1.502482 2.131343 11 12 13 14 15 11 H 0.000000 12 H 1.780927 0.000000 13 C 2.685905 3.408219 0.000000 14 H 3.020176 3.667603 1.089713 0.000000 15 H 3.677428 4.227934 1.089713 1.791601 0.000000 16 H 2.435387 3.667603 1.089713 1.791601 1.791601 17 N 2.131343 2.127115 1.517086 2.128197 2.128197 16 17 16 H 0.000000 17 N 2.128197 0.000000 Stoichiometry C4H12N(1+) Framework group C3V[C3(CN),3SGV(CH2),X(H6)] Deg. of freedom 10 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.420962 0.498124 2 1 0 0.890363 1.932619 0.131862 3 1 0 -0.890363 1.932619 0.131862 4 1 0 0.000000 1.425689 1.588563 5 6 0 1.230590 -0.710481 0.498124 6 1 0 1.228515 -1.737386 0.131862 7 1 0 2.118878 -0.195232 0.131862 8 1 0 1.234683 -0.712844 1.588563 9 6 0 -1.230590 -0.710481 0.498124 10 1 0 -2.118878 -0.195232 0.131862 11 1 0 -1.228515 -1.737386 0.131862 12 1 0 -1.234683 -0.712844 1.588563 13 6 0 0.000000 0.000000 -1.507139 14 1 0 -0.895801 0.517191 -1.849966 15 1 0 0.895801 0.517191 -1.849966 16 1 0 0.000000 -1.034381 -1.849966 17 7 0 0.000000 0.000000 0.009947 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6365796 4.6365796 4.6175090 Standard basis: 6-31G(d,p) (6D, 7F) There are 81 symmetry adapted cartesian basis functions of A' symmetry. There are 54 symmetry adapted cartesian basis functions of A" symmetry. There are 81 symmetry adapted basis functions of A' symmetry. There are 54 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 213.3374365830 Hartrees. NAtoms= 17 NActive= 17 NUniq= 6 SFac= 4.00D+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= 6.71D-03 NBF= 81 54 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 81 54 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mom12\Desktop\3rd Year Lab\Monday 20.10.14\MOM_NCH34_optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (A1) (A1) (E) (E) (E) (E) (E) (E) (E) (E) (A2) (A1) 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) ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=63355395. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -214.181018386 A.U. after 11 cycles NFock= 11 Conv=0.83D-09 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 0.004276443 0.003716732 2 1 0.000486860 -0.001184220 -0.000616435 3 1 -0.000486860 -0.001184220 -0.000616435 4 1 0.000000000 -0.000749179 0.000172282 5 6 0.003703508 -0.002138222 0.003716732 6 1 -0.001268994 0.000170477 -0.000616435 7 1 -0.000782134 0.001013743 -0.000616435 8 1 -0.000648808 0.000374589 0.000172282 9 6 -0.003703508 -0.002138222 0.003716732 10 1 0.000782134 0.001013743 -0.000616435 11 1 0.001268994 0.000170477 -0.000616435 12 1 0.000648808 0.000374589 0.000172282 13 6 0.000000000 0.000000000 0.003887539 14 1 0.000280405 -0.000161892 -0.001103585 15 1 -0.000280405 -0.000161892 -0.001103585 16 1 0.000000000 0.000323783 -0.001103585 17 7 0.000000000 0.000000000 -0.008545218 ------------------------------------------------------------------- Cartesian Forces: Max 0.008545218 RMS 0.001991636 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001958970 RMS 0.000835808 Search for a local minimum. Step number 2 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -5.96D-03 DEPred=-6.22D-03 R= 9.58D-01 TightC=F SS= 1.41D+00 RLast= 1.89D-01 DXNew= 5.0454D-01 5.6658D-01 Trust test= 9.58D-01 RLast= 1.89D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00766 0.00766 0.00766 0.05101 Eigenvalues --- 0.05101 0.05116 0.05925 0.05925 0.06052 Eigenvalues --- 0.06052 0.06055 0.06089 0.06089 0.06089 Eigenvalues --- 0.14553 0.14553 0.15711 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16483 0.28509 Eigenvalues --- 0.34301 0.35740 0.35740 0.37227 0.37228 Eigenvalues --- 0.37228 0.37228 0.37228 0.37228 0.37229 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.38352 RFO step: Lambda=-4.08796441D-04 EMin= 2.30000000D-03 Quartic linear search produced a step of 0.01336. Iteration 1 RMS(Cart)= 0.00832309 RMS(Int)= 0.00007271 Iteration 2 RMS(Cart)= 0.00008628 RMS(Int)= 0.00003345 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003345 ClnCor: largest displacement from symmetrization is 1.97D-09 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06031 0.00005 0.00051 0.00105 0.00156 2.06187 R2 2.06031 0.00005 0.00051 0.00105 0.00156 2.06187 R3 2.06065 0.00017 0.00052 0.00139 0.00190 2.06255 R4 2.83928 0.00196 0.00082 0.00702 0.00784 2.84712 R5 2.06031 0.00005 0.00051 0.00105 0.00156 2.06187 R6 2.06031 0.00005 0.00051 0.00105 0.00156 2.06187 R7 2.06065 0.00017 0.00052 0.00139 0.00190 2.06255 R8 2.83928 0.00196 0.00082 0.00702 0.00784 2.84712 R9 2.06031 0.00005 0.00051 0.00105 0.00156 2.06187 R10 2.06031 0.00005 0.00051 0.00105 0.00156 2.06187 R11 2.06065 0.00017 0.00052 0.00139 0.00190 2.06255 R12 2.83928 0.00196 0.00082 0.00702 0.00784 2.84712 R13 2.05926 0.00004 0.00050 0.00100 0.00150 2.06076 R14 2.05926 0.00004 0.00050 0.00100 0.00150 2.06076 R15 2.05926 0.00004 0.00050 0.00100 0.00150 2.06076 R16 2.86688 -0.00058 -0.00058 -0.00309 -0.00367 2.86321 A1 1.91115 0.00152 0.00001 0.00867 0.00860 1.91975 A2 1.91123 0.00109 0.00001 0.00736 0.00735 1.91858 A3 1.91206 -0.00162 0.00002 -0.01043 -0.01045 1.90161 A4 1.91123 0.00109 0.00001 0.00736 0.00735 1.91858 A5 1.91206 -0.00162 0.00002 -0.01043 -0.01045 1.90161 A6 1.90605 -0.00046 -0.00006 -0.00254 -0.00262 1.90343 A7 1.91115 0.00152 0.00001 0.00867 0.00860 1.91975 A8 1.91123 0.00109 0.00001 0.00736 0.00735 1.91858 A9 1.91206 -0.00162 0.00002 -0.01043 -0.01045 1.90161 A10 1.91123 0.00109 0.00001 0.00736 0.00735 1.91858 A11 1.91206 -0.00162 0.00002 -0.01043 -0.01045 1.90161 A12 1.90605 -0.00046 -0.00006 -0.00254 -0.00262 1.90343 A13 1.91115 0.00152 0.00001 0.00867 0.00860 1.91975 A14 1.91123 0.00109 0.00001 0.00736 0.00735 1.91858 A15 1.91206 -0.00162 0.00002 -0.01043 -0.01045 1.90161 A16 1.91123 0.00109 0.00001 0.00736 0.00735 1.91858 A17 1.91206 -0.00162 0.00002 -0.01043 -0.01045 1.90161 A18 1.90605 -0.00046 -0.00006 -0.00254 -0.00262 1.90343 A19 1.93001 -0.00118 0.00026 -0.00700 -0.00677 1.92323 A20 1.93001 -0.00118 0.00026 -0.00700 -0.00677 1.92323 A21 1.89083 0.00124 -0.00026 0.00732 0.00702 1.89786 A22 1.93001 -0.00118 0.00026 -0.00700 -0.00677 1.92323 A23 1.89083 0.00124 -0.00026 0.00732 0.00702 1.89786 A24 1.89083 0.00124 -0.00026 0.00732 0.00702 1.89786 A25 1.91946 -0.00042 0.00012 -0.00816 -0.00816 1.91130 A26 1.91946 -0.00042 0.00012 -0.00816 -0.00816 1.91130 A27 1.90172 0.00042 -0.00012 0.00832 0.00825 1.90996 A28 1.91946 -0.00042 0.00012 -0.00816 -0.00816 1.91130 A29 1.90172 0.00042 -0.00012 0.00832 0.00825 1.90996 A30 1.90172 0.00042 -0.00012 0.00832 0.00825 1.90996 D1 1.03500 0.00060 -0.00016 0.01147 0.01127 1.04627 D2 -3.13178 -0.00046 0.00013 -0.00924 -0.00910 -3.14088 D3 -1.04839 0.00007 -0.00002 0.00111 0.00108 -1.04731 D4 3.13178 0.00046 -0.00013 0.00924 0.00910 3.14088 D5 -1.03500 -0.00060 0.00016 -0.01147 -0.01127 -1.04627 D6 1.04839 -0.00007 0.00002 -0.00111 -0.00108 1.04731 D7 -1.05820 0.00053 -0.00015 0.01035 0.01018 -1.04802 D8 1.05820 -0.00053 0.00015 -0.01035 -0.01018 1.04802 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 -3.13178 -0.00046 0.00013 -0.00924 -0.00910 -3.14088 D11 1.03500 0.00060 -0.00016 0.01147 0.01127 1.04627 D12 -1.04839 0.00007 -0.00002 0.00111 0.00108 -1.04731 D13 -1.03500 -0.00060 0.00016 -0.01147 -0.01127 -1.04627 D14 3.13178 0.00046 -0.00013 0.00924 0.00910 3.14088 D15 1.04839 -0.00007 0.00002 -0.00111 -0.00108 1.04731 D16 1.05820 -0.00053 0.00015 -0.01035 -0.01018 1.04802 D17 -1.05820 0.00053 -0.00015 0.01035 0.01018 -1.04802 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 1.03500 0.00060 -0.00016 0.01147 0.01127 1.04627 D20 -3.13178 -0.00046 0.00013 -0.00924 -0.00910 -3.14088 D21 -1.04839 0.00007 -0.00002 0.00111 0.00108 -1.04731 D22 3.13178 0.00046 -0.00013 0.00924 0.00910 3.14088 D23 -1.03500 -0.00060 0.00016 -0.01147 -0.01127 -1.04627 D24 1.04839 -0.00007 0.00002 -0.00111 -0.00108 1.04731 D25 -1.05820 0.00053 -0.00015 0.01035 0.01018 -1.04802 D26 1.05820 -0.00053 0.00015 -0.01035 -0.01018 1.04802 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D29 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D30 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D31 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D32 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D33 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D34 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D35 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D36 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 Item Value Threshold Converged? Maximum Force 0.001959 0.000015 NO RMS Force 0.000836 0.000010 NO Maximum Displacement 0.025122 0.000060 NO RMS Displacement 0.008374 0.000040 NO Predicted change in Energy=-2.055003D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.420803 0.501419 2 1 0 0.893740 1.926644 0.132847 3 1 0 -0.893740 1.926644 0.132847 4 1 0 0.000000 1.413677 1.592853 5 6 0 1.230451 -0.710401 0.501419 6 1 0 1.221652 -1.737324 0.132847 7 1 0 2.115392 -0.189320 0.132847 8 1 0 1.224280 -0.706839 1.592853 9 6 0 -1.230451 -0.710401 0.501419 10 1 0 -2.115392 -0.189320 0.132847 11 1 0 -1.221652 -1.737324 0.132847 12 1 0 -1.224280 -0.706839 1.592853 13 6 0 0.000000 0.000000 -1.514983 14 1 0 -0.894345 0.516350 -1.865321 15 1 0 0.894345 0.516350 -1.865321 16 1 0 0.000000 -1.032701 -1.865321 17 7 0 0.000000 0.000000 0.000161 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091097 0.000000 3 H 1.091097 1.787480 0.000000 4 H 1.091457 1.787043 1.787043 0.000000 5 C 2.460902 2.683882 3.406177 2.686438 0.000000 6 H 3.406177 3.678611 4.230785 3.681420 1.091097 7 H 2.683882 2.443304 3.678611 3.029208 1.091097 8 H 2.686438 3.029208 3.681420 2.448561 1.091457 9 C 2.460902 3.406177 2.683882 2.686438 2.460902 10 H 2.683882 3.678611 2.443304 3.029208 3.406177 11 H 3.406177 4.230785 3.678611 3.681420 2.683882 12 H 2.686438 3.681420 3.029208 2.448561 2.686438 13 C 2.466690 2.688136 2.688136 3.414254 2.466690 14 H 2.686884 3.029662 2.445732 3.682935 3.408979 15 H 2.686884 2.445732 3.029662 3.682935 2.686884 16 H 3.408979 3.680919 3.680919 4.236004 2.686884 17 N 1.506632 2.127988 2.127988 2.129589 1.506632 6 7 8 9 10 6 H 0.000000 7 H 1.787480 0.000000 8 H 1.787043 1.787043 0.000000 9 C 2.683882 3.406177 2.686438 0.000000 10 H 3.678611 4.230785 3.681420 1.091097 0.000000 11 H 2.443304 3.678611 3.029208 1.091097 1.787480 12 H 3.029208 3.681420 2.448561 1.091457 1.787043 13 C 2.688136 2.688136 3.414254 2.466690 2.688136 14 H 3.680919 3.680919 4.236004 2.686884 2.445732 15 H 3.029662 2.445732 3.682935 3.408979 3.680919 16 H 2.445732 3.029662 3.682935 2.686884 3.029662 17 N 2.127988 2.127988 2.129589 1.506632 2.127988 11 12 13 14 15 11 H 0.000000 12 H 1.787043 0.000000 13 C 2.688136 3.414254 0.000000 14 H 3.029662 3.682935 1.090508 0.000000 15 H 3.680919 4.236004 1.090508 1.788690 0.000000 16 H 2.445732 3.682935 1.090508 1.788690 1.788690 17 N 2.127988 2.129589 1.515144 2.132251 2.132251 16 17 16 H 0.000000 17 N 2.132251 0.000000 Stoichiometry C4H12N(1+) Framework group C3V[C3(CN),3SGV(CH2),X(H6)] Deg. of freedom 10 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.420803 0.503362 2 1 0 0.893740 1.926644 0.134790 3 1 0 -0.893740 1.926644 0.134790 4 1 0 0.000000 1.413677 1.594796 5 6 0 1.230451 -0.710401 0.503362 6 1 0 1.221652 -1.737324 0.134790 7 1 0 2.115392 -0.189320 0.134790 8 1 0 1.224280 -0.706839 1.594796 9 6 0 -1.230451 -0.710401 0.503362 10 1 0 -2.115392 -0.189320 0.134790 11 1 0 -1.221652 -1.737324 0.134790 12 1 0 -1.224280 -0.706839 1.594796 13 6 0 0.000000 0.000000 -1.513040 14 1 0 -0.894345 0.516350 -1.863378 15 1 0 0.894345 0.516350 -1.863378 16 1 0 0.000000 -1.032701 -1.863378 17 7 0 0.000000 0.000000 0.002104 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6273589 4.6153988 4.6153988 Standard basis: 6-31G(d,p) (6D, 7F) There are 81 symmetry adapted cartesian basis functions of A' symmetry. There are 54 symmetry adapted cartesian basis functions of A" symmetry. There are 81 symmetry adapted basis functions of A' symmetry. There are 54 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 213.1010702696 Hartrees. NAtoms= 17 NActive= 17 NUniq= 6 SFac= 4.00D+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= 6.71D-03 NBF= 81 54 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 81 54 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mom12\Desktop\3rd Year Lab\Monday 20.10.14\MOM_NCH34_optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (E) (E) (E) (E) (A2) (A1) 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) ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=63355395. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -214.181241323 A.U. after 11 cycles NFock= 11 Conv=0.34D-09 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 0.002029232 0.000677006 2 1 -0.000492920 -0.000293578 0.000138697 3 1 0.000492920 -0.000293578 0.000138697 4 1 0.000000000 -0.000277911 -0.000804168 5 6 0.001757366 -0.001014616 0.000677006 6 1 -0.000007786 0.000573670 0.000138697 7 1 -0.000500706 -0.000280092 0.000138697 8 1 -0.000240678 0.000138956 -0.000804168 9 6 -0.001757366 -0.001014616 0.000677006 10 1 0.000500706 -0.000280092 0.000138697 11 1 0.000007786 0.000573670 0.000138697 12 1 0.000240678 0.000138956 -0.000804168 13 6 0.000000000 0.000000000 0.002283936 14 1 0.000306774 -0.000177116 -0.000019474 15 1 -0.000306774 -0.000177116 -0.000019474 16 1 0.000000000 0.000354233 -0.000019474 17 7 0.000000000 0.000000000 -0.002676208 ------------------------------------------------------------------- Cartesian Forces: Max 0.002676208 RMS 0.000776449 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002225514 RMS 0.000414032 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= -2.23D-04 DEPred=-2.06D-04 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 6.35D-02 DXNew= 8.4853D-01 1.9046D-01 Trust test= 1.08D+00 RLast= 6.35D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00230 0.00766 0.00766 0.00766 0.05014 Eigenvalues --- 0.05014 0.05316 0.05851 0.05851 0.06147 Eigenvalues --- 0.06147 0.06147 0.06155 0.06155 0.06172 Eigenvalues --- 0.13158 0.14557 0.14557 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16080 0.16575 0.29576 Eigenvalues --- 0.32712 0.35740 0.35740 0.37228 0.37228 Eigenvalues --- 0.37228 0.37228 0.37228 0.37229 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37309 0.41357 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-2.67826225D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.08941 -0.08941 Iteration 1 RMS(Cart)= 0.00156702 RMS(Int)= 0.00000471 Iteration 2 RMS(Cart)= 0.00000265 RMS(Int)= 0.00000356 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000356 ClnCor: largest displacement from symmetrization is 1.01D-08 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06187 -0.00059 0.00014 -0.00142 -0.00128 2.06060 R2 2.06187 -0.00059 0.00014 -0.00142 -0.00128 2.06060 R3 2.06255 -0.00080 0.00017 -0.00204 -0.00187 2.06069 R4 2.84712 0.00115 0.00070 0.00419 0.00489 2.85201 R5 2.06187 -0.00059 0.00014 -0.00142 -0.00128 2.06060 R6 2.06187 -0.00059 0.00014 -0.00142 -0.00128 2.06060 R7 2.06255 -0.00080 0.00017 -0.00204 -0.00187 2.06069 R8 2.84712 0.00115 0.00070 0.00419 0.00489 2.85201 R9 2.06187 -0.00059 0.00014 -0.00142 -0.00128 2.06060 R10 2.06187 -0.00059 0.00014 -0.00142 -0.00128 2.06060 R11 2.06255 -0.00080 0.00017 -0.00204 -0.00187 2.06069 R12 2.84712 0.00115 0.00070 0.00419 0.00489 2.85201 R13 2.06076 -0.00033 0.00013 -0.00067 -0.00054 2.06022 R14 2.06076 -0.00033 0.00013 -0.00067 -0.00054 2.06022 R15 2.06076 -0.00033 0.00013 -0.00067 -0.00054 2.06022 R16 2.86321 -0.00223 -0.00033 -0.00893 -0.00926 2.85395 A1 1.91975 0.00001 0.00077 0.00063 0.00139 1.92114 A2 1.91858 0.00018 0.00066 0.00141 0.00207 1.92065 A3 1.90161 0.00001 -0.00093 -0.00026 -0.00120 1.90040 A4 1.91858 0.00018 0.00066 0.00141 0.00207 1.92065 A5 1.90161 0.00001 -0.00093 -0.00026 -0.00120 1.90040 A6 1.90343 -0.00041 -0.00023 -0.00299 -0.00323 1.90021 A7 1.91975 0.00001 0.00077 0.00063 0.00139 1.92114 A8 1.91858 0.00018 0.00066 0.00141 0.00207 1.92065 A9 1.90161 0.00001 -0.00093 -0.00026 -0.00120 1.90040 A10 1.91858 0.00018 0.00066 0.00141 0.00207 1.92065 A11 1.90161 0.00001 -0.00093 -0.00026 -0.00120 1.90040 A12 1.90343 -0.00041 -0.00023 -0.00299 -0.00323 1.90021 A13 1.91975 0.00001 0.00077 0.00063 0.00139 1.92114 A14 1.91858 0.00018 0.00066 0.00141 0.00207 1.92065 A15 1.90161 0.00001 -0.00093 -0.00026 -0.00120 1.90040 A16 1.91858 0.00018 0.00066 0.00141 0.00207 1.92065 A17 1.90161 0.00001 -0.00093 -0.00026 -0.00120 1.90040 A18 1.90343 -0.00041 -0.00023 -0.00299 -0.00323 1.90021 A19 1.92323 -0.00014 -0.00061 -0.00106 -0.00167 1.92157 A20 1.92323 -0.00014 -0.00061 -0.00106 -0.00167 1.92157 A21 1.89786 0.00014 0.00063 0.00109 0.00171 1.89957 A22 1.92323 -0.00014 -0.00061 -0.00106 -0.00167 1.92157 A23 1.89786 0.00014 0.00063 0.00109 0.00171 1.89957 A24 1.89786 0.00014 0.00063 0.00109 0.00171 1.89957 A25 1.91130 0.00002 -0.00073 0.00023 -0.00051 1.91080 A26 1.91130 0.00002 -0.00073 0.00023 -0.00051 1.91080 A27 1.90996 -0.00002 0.00074 -0.00023 0.00051 1.91047 A28 1.91130 0.00002 -0.00073 0.00023 -0.00051 1.91080 A29 1.90996 -0.00002 0.00074 -0.00023 0.00051 1.91047 A30 1.90996 -0.00002 0.00074 -0.00023 0.00051 1.91047 D1 1.04627 -0.00004 0.00101 -0.00051 0.00050 1.04676 D2 -3.14088 0.00001 -0.00081 0.00006 -0.00075 3.14156 D3 -1.04731 -0.00001 0.00010 -0.00022 -0.00013 -1.04743 D4 3.14088 -0.00001 0.00081 -0.00006 0.00075 -3.14156 D5 -1.04627 0.00004 -0.00101 0.00051 -0.00050 -1.04676 D6 1.04731 0.00001 -0.00010 0.00022 0.00013 1.04743 D7 -1.04802 -0.00003 0.00091 -0.00029 0.00062 -1.04740 D8 1.04802 0.00003 -0.00091 0.00029 -0.00062 1.04740 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 -3.14088 0.00001 -0.00081 0.00006 -0.00075 3.14156 D11 1.04627 -0.00004 0.00101 -0.00051 0.00050 1.04676 D12 -1.04731 -0.00001 0.00010 -0.00022 -0.00013 -1.04743 D13 -1.04627 0.00004 -0.00101 0.00051 -0.00050 -1.04676 D14 3.14088 -0.00001 0.00081 -0.00006 0.00075 -3.14156 D15 1.04731 0.00001 -0.00010 0.00022 0.00013 1.04743 D16 1.04802 0.00003 -0.00091 0.00029 -0.00062 1.04740 D17 -1.04802 -0.00003 0.00091 -0.00029 0.00062 -1.04740 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 1.04627 -0.00004 0.00101 -0.00051 0.00050 1.04676 D20 -3.14088 0.00001 -0.00081 0.00006 -0.00075 3.14156 D21 -1.04731 -0.00001 0.00010 -0.00022 -0.00013 -1.04743 D22 3.14088 -0.00001 0.00081 -0.00006 0.00075 -3.14156 D23 -1.04627 0.00004 -0.00101 0.00051 -0.00050 -1.04676 D24 1.04731 0.00001 -0.00010 0.00022 0.00013 1.04743 D25 -1.04802 -0.00003 0.00091 -0.00029 0.00062 -1.04740 D26 1.04802 0.00003 -0.00091 0.00029 -0.00062 1.04740 D27 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D28 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D29 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D31 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D32 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D33 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D34 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D35 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D36 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 Item Value Threshold Converged? Maximum Force 0.002226 0.000015 NO RMS Force 0.000414 0.000010 NO Maximum Displacement 0.005884 0.000060 NO RMS Displacement 0.001568 0.000040 NO Predicted change in Energy=-2.710092D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.422988 0.501216 2 1 0 0.893620 1.927564 0.132621 3 1 0 -0.893620 1.927564 0.132621 4 1 0 0.000000 1.411795 1.591628 5 6 0 1.232344 -0.711494 0.501216 6 1 0 1.222510 -1.737680 0.132621 7 1 0 2.116130 -0.189885 0.132621 8 1 0 1.222650 -0.705897 1.591628 9 6 0 -1.232344 -0.711494 0.501216 10 1 0 -2.116130 -0.189885 0.132621 11 1 0 -1.222510 -1.737680 0.132621 12 1 0 -1.222650 -0.705897 1.591628 13 6 0 0.000000 0.000000 -1.511870 14 1 0 -0.893591 0.515915 -1.863882 15 1 0 0.893591 0.515915 -1.863882 16 1 0 0.000000 -1.031830 -1.863882 17 7 0 0.000000 0.000000 -0.001625 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090420 0.000000 3 H 1.090420 1.787239 0.000000 4 H 1.090470 1.786974 1.786974 0.000000 5 C 2.464687 2.686117 3.408843 2.686266 0.000000 6 H 3.408843 3.679970 4.232259 3.680003 1.090420 7 H 2.686117 2.445020 3.679970 3.028545 1.090420 8 H 2.686266 3.028545 3.680003 2.445301 1.090470 9 C 2.464687 3.408843 2.686117 2.686266 2.464687 10 H 2.686117 3.679970 2.445020 3.028545 3.408843 11 H 3.408843 4.232259 3.679970 3.680003 2.686117 12 H 2.686266 3.680003 3.028545 2.445301 2.686266 13 C 2.465240 2.686710 2.686710 3.409525 2.465240 14 H 2.686071 3.028680 2.445154 3.679899 3.408786 15 H 2.686071 2.445154 3.028680 3.679899 2.686071 16 H 3.408786 3.680027 3.680027 4.232240 2.686071 17 N 1.509219 2.128869 2.128869 2.128760 1.509219 6 7 8 9 10 6 H 0.000000 7 H 1.787239 0.000000 8 H 1.786974 1.786974 0.000000 9 C 2.686117 3.408843 2.686266 0.000000 10 H 3.679970 4.232259 3.680003 1.090420 0.000000 11 H 2.445020 3.679970 3.028545 1.090420 1.787239 12 H 3.028545 3.680003 2.445301 1.090470 1.786974 13 C 2.686710 2.686710 3.409525 2.465240 2.686710 14 H 3.680027 3.680027 4.232240 2.686071 2.445154 15 H 3.028680 2.445154 3.679899 3.408786 3.680027 16 H 2.445154 3.028680 3.679899 2.686071 3.028680 17 N 2.128869 2.128869 2.128760 1.509219 2.128869 11 12 13 14 15 11 H 0.000000 12 H 1.786974 0.000000 13 C 2.686710 3.409525 0.000000 14 H 3.028680 3.679899 1.090223 0.000000 15 H 3.680027 4.232240 1.090223 1.787182 0.000000 16 H 2.445154 3.679899 1.090223 1.787182 1.787182 17 N 2.128869 2.128760 1.510244 2.129008 2.129008 16 17 16 H 0.000000 17 N 2.129008 0.000000 Stoichiometry C4H12N(1+) Framework group C3V[C3(CN),3SGV(CH2),X(H6)] Deg. of freedom 10 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.422988 0.503117 2 1 0 0.893620 1.927564 0.134522 3 1 0 -0.893620 1.927564 0.134522 4 1 0 0.000000 1.411795 1.593529 5 6 0 1.232344 -0.711494 0.503117 6 1 0 1.222510 -1.737680 0.134522 7 1 0 2.116130 -0.189885 0.134522 8 1 0 1.222650 -0.705897 1.593529 9 6 0 -1.232344 -0.711494 0.503117 10 1 0 -2.116130 -0.189885 0.134522 11 1 0 -1.222510 -1.737680 0.134522 12 1 0 -1.222650 -0.705897 1.593529 13 6 0 0.000000 0.000000 -1.509968 14 1 0 -0.893591 0.515915 -1.861981 15 1 0 0.893591 0.515915 -1.861981 16 1 0 0.000000 -1.031830 -1.861981 17 7 0 0.000000 0.000000 0.000276 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6179571 4.6169837 4.6169837 Standard basis: 6-31G(d,p) (6D, 7F) There are 81 symmetry adapted cartesian basis functions of A' symmetry. There are 54 symmetry adapted cartesian basis functions of A" symmetry. There are 81 symmetry adapted basis functions of A' symmetry. There are 54 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 213.0808888866 Hartrees. NAtoms= 17 NActive= 17 NUniq= 6 SFac= 4.00D+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= 6.72D-03 NBF= 81 54 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 81 54 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mom12\Desktop\3rd Year Lab\Monday 20.10.14\MOM_NCH34_optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (E) (E) (A2) (E) (E) (A1) 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) Keep R1 ints in memory in symmetry-blocked form, NReq=63355395. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -214.181271461 A.U. after 9 cycles NFock= 9 Conv=0.30D-09 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 0.000132005 0.000136889 2 1 -0.000166226 -0.000042034 0.000055998 3 1 0.000166226 -0.000042034 0.000055998 4 1 0.000000000 0.000044458 -0.000197052 5 6 0.000114320 -0.000066003 0.000136889 6 1 0.000046711 0.000164973 0.000055998 7 1 -0.000119515 -0.000122939 0.000055998 8 1 0.000038501 -0.000022229 -0.000197052 9 6 -0.000114320 -0.000066003 0.000136889 10 1 0.000119515 -0.000122939 0.000055998 11 1 -0.000046711 0.000164973 0.000055998 12 1 -0.000038501 -0.000022229 -0.000197052 13 6 0.000000000 0.000000000 0.000482455 14 1 0.000082987 -0.000047912 -0.000079805 15 1 -0.000082987 -0.000047912 -0.000079805 16 1 0.000000000 0.000095825 -0.000079805 17 7 0.000000000 0.000000000 -0.000398540 ------------------------------------------------------------------- Cartesian Forces: Max 0.000482455 RMS 0.000130186 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000243041 RMS 0.000079019 Search for a local minimum. Step number 4 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -3.01D-05 DEPred=-2.71D-05 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 1.66D-02 DXNew= 8.4853D-01 4.9831D-02 Trust test= 1.11D+00 RLast= 1.66D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00230 0.00766 0.00766 0.00766 0.05008 Eigenvalues --- 0.05008 0.05320 0.05833 0.05833 0.06169 Eigenvalues --- 0.06169 0.06172 0.06172 0.06172 0.06175 Eigenvalues --- 0.13089 0.14557 0.14557 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16365 0.16590 0.29099 Eigenvalues --- 0.32333 0.35740 0.35740 0.37219 0.37228 Eigenvalues --- 0.37228 0.37228 0.37228 0.37228 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37287 0.37841 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-1.00811308D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.13099 -0.13918 0.00819 Iteration 1 RMS(Cart)= 0.00038219 RMS(Int)= 0.00000035 Iteration 2 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000029 ClnCor: largest displacement from symmetrization is 1.78D-08 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06060 -0.00017 -0.00018 -0.00032 -0.00050 2.06010 R2 2.06060 -0.00017 -0.00018 -0.00032 -0.00050 2.06010 R3 2.06069 -0.00020 -0.00026 -0.00031 -0.00057 2.06012 R4 2.85201 0.00010 0.00058 0.00001 0.00059 2.85260 R5 2.06060 -0.00017 -0.00018 -0.00032 -0.00050 2.06010 R6 2.06060 -0.00017 -0.00018 -0.00032 -0.00050 2.06010 R7 2.06069 -0.00020 -0.00026 -0.00031 -0.00057 2.06012 R8 2.85201 0.00010 0.00058 0.00001 0.00059 2.85260 R9 2.06060 -0.00017 -0.00018 -0.00032 -0.00050 2.06010 R10 2.06060 -0.00017 -0.00018 -0.00032 -0.00050 2.06010 R11 2.06069 -0.00020 -0.00026 -0.00031 -0.00057 2.06012 R12 2.85201 0.00010 0.00058 0.00001 0.00059 2.85260 R13 2.06022 -0.00006 -0.00008 -0.00007 -0.00015 2.06007 R14 2.06022 -0.00006 -0.00008 -0.00007 -0.00015 2.06007 R15 2.06022 -0.00006 -0.00008 -0.00007 -0.00015 2.06007 R16 2.85395 -0.00024 -0.00118 -0.00005 -0.00124 2.85271 A1 1.92114 -0.00005 0.00011 -0.00050 -0.00039 1.92075 A2 1.92065 -0.00003 0.00021 -0.00023 -0.00001 1.92064 A3 1.90040 0.00003 -0.00007 0.00011 0.00004 1.90044 A4 1.92065 -0.00003 0.00021 -0.00023 -0.00001 1.92064 A5 1.90040 0.00003 -0.00007 0.00011 0.00004 1.90044 A6 1.90021 0.00005 -0.00040 0.00076 0.00035 1.90056 A7 1.92114 -0.00005 0.00011 -0.00050 -0.00039 1.92075 A8 1.92065 -0.00003 0.00021 -0.00023 -0.00001 1.92064 A9 1.90040 0.00003 -0.00007 0.00011 0.00004 1.90044 A10 1.92065 -0.00003 0.00021 -0.00023 -0.00001 1.92064 A11 1.90040 0.00003 -0.00007 0.00011 0.00004 1.90044 A12 1.90021 0.00005 -0.00040 0.00076 0.00035 1.90056 A13 1.92114 -0.00005 0.00011 -0.00050 -0.00039 1.92075 A14 1.92065 -0.00003 0.00021 -0.00023 -0.00001 1.92064 A15 1.90040 0.00003 -0.00007 0.00011 0.00004 1.90044 A16 1.92065 -0.00003 0.00021 -0.00023 -0.00001 1.92064 A17 1.90040 0.00003 -0.00007 0.00011 0.00004 1.90044 A18 1.90021 0.00005 -0.00040 0.00076 0.00035 1.90056 A19 1.92157 -0.00011 -0.00016 -0.00071 -0.00087 1.92069 A20 1.92157 -0.00011 -0.00016 -0.00071 -0.00087 1.92069 A21 1.89957 0.00011 0.00017 0.00073 0.00089 1.90046 A22 1.92157 -0.00011 -0.00016 -0.00071 -0.00087 1.92069 A23 1.89957 0.00011 0.00017 0.00073 0.00089 1.90046 A24 1.89957 0.00011 0.00017 0.00073 0.00089 1.90046 A25 1.91080 0.00000 0.00000 -0.00013 -0.00013 1.91067 A26 1.91080 0.00000 0.00000 -0.00013 -0.00013 1.91067 A27 1.91047 0.00000 0.00000 0.00013 0.00013 1.91060 A28 1.91080 0.00000 0.00000 -0.00013 -0.00013 1.91067 A29 1.91047 0.00000 0.00000 0.00013 0.00013 1.91060 A30 1.91047 0.00000 0.00000 0.00013 0.00013 1.91060 D1 1.04676 0.00001 -0.00003 0.00040 0.00037 1.04713 D2 3.14156 0.00001 -0.00002 0.00008 0.00006 -3.14157 D3 -1.04743 0.00001 -0.00003 0.00024 0.00022 -1.04722 D4 -3.14156 -0.00001 0.00002 -0.00008 -0.00006 3.14157 D5 -1.04676 -0.00001 0.00003 -0.00040 -0.00037 -1.04713 D6 1.04743 -0.00001 0.00003 -0.00024 -0.00022 1.04722 D7 -1.04740 0.00000 0.00000 0.00016 0.00016 -1.04724 D8 1.04740 0.00000 0.00000 -0.00016 -0.00016 1.04724 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 3.14156 0.00001 -0.00002 0.00008 0.00006 -3.14157 D11 1.04676 0.00001 -0.00003 0.00040 0.00037 1.04713 D12 -1.04743 0.00001 -0.00003 0.00024 0.00022 -1.04722 D13 -1.04676 -0.00001 0.00003 -0.00040 -0.00037 -1.04713 D14 -3.14156 -0.00001 0.00002 -0.00008 -0.00006 3.14157 D15 1.04743 -0.00001 0.00003 -0.00024 -0.00022 1.04722 D16 1.04740 0.00000 0.00000 -0.00016 -0.00016 1.04724 D17 -1.04740 0.00000 0.00000 0.00016 0.00016 -1.04724 D18 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D19 1.04676 0.00001 -0.00003 0.00040 0.00037 1.04713 D20 3.14156 0.00001 -0.00002 0.00008 0.00006 -3.14157 D21 -1.04743 0.00001 -0.00003 0.00024 0.00022 -1.04722 D22 -3.14156 -0.00001 0.00002 -0.00008 -0.00006 3.14157 D23 -1.04676 -0.00001 0.00003 -0.00040 -0.00037 -1.04713 D24 1.04743 -0.00001 0.00003 -0.00024 -0.00022 1.04722 D25 -1.04740 0.00000 0.00000 0.00016 0.00016 -1.04724 D26 1.04740 0.00000 0.00000 -0.00016 -0.00016 1.04724 D27 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D31 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D32 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D33 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D34 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D35 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D36 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 Item Value Threshold Converged? Maximum Force 0.000243 0.000015 NO RMS Force 0.000079 0.000010 NO Maximum Displacement 0.000965 0.000060 NO RMS Displacement 0.000382 0.000040 NO Predicted change in Energy=-1.065112D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.423217 0.501360 2 1 0 0.893282 1.927819 0.132758 3 1 0 -0.893282 1.927819 0.132758 4 1 0 0.000000 1.412272 1.591472 5 6 0 1.232542 -0.711608 0.501360 6 1 0 1.222899 -1.737514 0.132758 7 1 0 2.116181 -0.190305 0.132758 8 1 0 1.223064 -0.706136 1.591472 9 6 0 -1.232542 -0.711608 0.501360 10 1 0 -2.116181 -0.190305 0.132758 11 1 0 -1.222899 -1.737514 0.132758 12 1 0 -1.223064 -0.706136 1.591472 13 6 0 0.000000 0.000000 -1.511359 14 1 0 -0.893252 0.515719 -1.864269 15 1 0 0.893252 0.515719 -1.864269 16 1 0 0.000000 -1.031438 -1.864269 17 7 0 0.000000 0.000000 -0.001769 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090157 0.000000 3 H 1.090157 1.786563 0.000000 4 H 1.090167 1.786501 1.786501 0.000000 5 C 2.465084 2.686548 3.409043 2.686703 0.000000 6 H 3.409043 3.680124 4.232362 3.680283 1.090157 7 H 2.686548 2.445799 3.680124 3.028914 1.090157 8 H 2.686703 3.028914 3.680283 2.446127 1.090167 9 C 2.465084 3.409043 2.686548 2.686703 2.465084 10 H 2.686548 3.680124 2.445799 3.028914 3.409043 11 H 3.409043 4.232362 3.680124 3.680283 2.686548 12 H 2.686703 3.680283 3.028914 2.446127 2.686703 13 C 2.465073 2.686552 2.686552 3.409116 2.465073 14 H 2.686569 3.028836 2.445842 3.680197 3.409037 15 H 2.686569 2.445842 3.028836 3.680197 2.686569 16 H 3.409037 3.680119 3.680119 4.232478 2.686569 17 N 1.509532 2.128975 2.128975 2.129068 1.509532 6 7 8 9 10 6 H 0.000000 7 H 1.786563 0.000000 8 H 1.786501 1.786501 0.000000 9 C 2.686548 3.409043 2.686703 0.000000 10 H 3.680124 4.232362 3.680283 1.090157 0.000000 11 H 2.445799 3.680124 3.028914 1.090157 1.786563 12 H 3.028914 3.680283 2.446127 1.090167 1.786501 13 C 2.686552 2.686552 3.409116 2.465073 2.686552 14 H 3.680119 3.680119 4.232478 2.686569 2.445842 15 H 3.028836 2.445842 3.680197 3.409037 3.680119 16 H 2.445842 3.028836 3.680197 2.686569 3.028836 17 N 2.128975 2.128975 2.129068 1.509532 2.128975 11 12 13 14 15 11 H 0.000000 12 H 1.786501 0.000000 13 C 2.686552 3.409116 0.000000 14 H 3.028836 3.680197 1.090142 0.000000 15 H 3.680119 4.232478 1.090142 1.786503 0.000000 16 H 2.445842 3.680197 1.090142 1.786503 1.786503 17 N 2.128975 2.129068 1.509590 2.129031 2.129031 16 17 16 H 0.000000 17 N 2.129031 0.000000 Stoichiometry C4H12N(1+) Framework group C3V[C3(CN),3SGV(CH2),X(H6)] Deg. of freedom 10 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.423217 0.503172 2 1 0 0.893282 1.927819 0.134570 3 1 0 -0.893282 1.927819 0.134570 4 1 0 0.000000 1.412272 1.593284 5 6 0 1.232542 -0.711608 0.503172 6 1 0 1.222899 -1.737514 0.134570 7 1 0 2.116181 -0.190305 0.134570 8 1 0 1.223064 -0.706136 1.593284 9 6 0 -1.232542 -0.711608 0.503172 10 1 0 -2.116181 -0.190305 0.134570 11 1 0 -1.222899 -1.737514 0.134570 12 1 0 -1.223064 -0.706136 1.593284 13 6 0 0.000000 0.000000 -1.509548 14 1 0 -0.893252 0.515719 -1.862458 15 1 0 0.893252 0.515719 -1.862458 16 1 0 0.000000 -1.031438 -1.862458 17 7 0 0.000000 0.000000 0.000043 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6168354 4.6168354 4.6168011 Standard basis: 6-31G(d,p) (6D, 7F) There are 81 symmetry adapted cartesian basis functions of A' symmetry. There are 54 symmetry adapted cartesian basis functions of A" symmetry. There are 81 symmetry adapted basis functions of A' symmetry. There are 54 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 213.0784698064 Hartrees. NAtoms= 17 NActive= 17 NUniq= 6 SFac= 4.00D+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= 6.73D-03 NBF= 81 54 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 81 54 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mom12\Desktop\3rd Year Lab\Monday 20.10.14\MOM_NCH34_optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (E) (E) (A2) (E) (E) (A1) 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) Keep R1 ints in memory in symmetry-blocked form, NReq=63355395. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -214.181272512 A.U. after 8 cycles NFock= 8 Conv=0.29D-09 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 -0.000057482 -0.000013509 2 1 0.000001475 0.000005306 -0.000006111 3 1 -0.000001475 0.000005306 -0.000006111 4 1 0.000000000 -0.000009741 -0.000002566 5 6 -0.000049781 0.000028741 -0.000013509 6 1 0.000003858 -0.000003931 -0.000006111 7 1 0.000005333 -0.000001376 -0.000006111 8 1 -0.000008436 0.000004870 -0.000002566 9 6 0.000049781 0.000028741 -0.000013509 10 1 -0.000005333 -0.000001376 -0.000006111 11 1 -0.000003858 -0.000003931 -0.000006111 12 1 0.000008436 0.000004870 -0.000002566 13 6 0.000000000 0.000000000 0.000089622 14 1 -0.000008302 0.000004793 -0.000001254 15 1 0.000008302 0.000004793 -0.000001254 16 1 0.000000000 -0.000009586 -0.000001254 17 7 0.000000000 0.000000000 -0.000000967 ------------------------------------------------------------------- Cartesian Forces: Max 0.000089622 RMS 0.000019546 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000085859 RMS 0.000015882 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= -1.05D-06 DEPred=-1.07D-06 R= 9.86D-01 TightC=F SS= 1.41D+00 RLast= 3.47D-03 DXNew= 8.4853D-01 1.0407D-02 Trust test= 9.86D-01 RLast= 3.47D-03 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00230 0.00766 0.00766 0.00766 0.05007 Eigenvalues --- 0.05007 0.05287 0.05823 0.05823 0.06141 Eigenvalues --- 0.06169 0.06169 0.06169 0.06169 0.06169 Eigenvalues --- 0.12641 0.14557 0.14557 0.15919 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.17047 0.27639 Eigenvalues --- 0.34180 0.35740 0.35740 0.37050 0.37228 Eigenvalues --- 0.37228 0.37228 0.37228 0.37228 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37302 0.39740 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-3.61219148D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.94979 0.06238 -0.01618 0.00401 Iteration 1 RMS(Cart)= 0.00009470 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000016 ClnCor: largest displacement from symmetrization is 9.15D-09 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06010 0.00001 0.00000 0.00000 0.00000 2.06010 R2 2.06010 0.00001 0.00000 0.00000 0.00000 2.06010 R3 2.06012 0.00000 0.00000 -0.00001 -0.00002 2.06010 R4 2.85260 -0.00006 0.00000 -0.00017 -0.00017 2.85243 R5 2.06010 0.00001 0.00000 0.00000 0.00000 2.06010 R6 2.06010 0.00001 0.00000 0.00000 0.00000 2.06010 R7 2.06012 0.00000 0.00000 -0.00001 -0.00002 2.06010 R8 2.85260 -0.00006 0.00000 -0.00017 -0.00017 2.85243 R9 2.06010 0.00001 0.00000 0.00000 0.00000 2.06010 R10 2.06010 0.00001 0.00000 0.00000 0.00000 2.06010 R11 2.06012 0.00000 0.00000 -0.00001 -0.00002 2.06010 R12 2.85260 -0.00006 0.00000 -0.00017 -0.00017 2.85243 R13 2.06007 0.00001 0.00000 0.00003 0.00002 2.06009 R14 2.06007 0.00001 0.00000 0.00003 0.00002 2.06009 R15 2.06007 0.00001 0.00000 0.00003 0.00002 2.06009 R16 2.85271 -0.00009 -0.00004 -0.00025 -0.00028 2.85243 A1 1.92075 0.00000 0.00000 -0.00005 -0.00005 1.92070 A2 1.92064 0.00001 0.00000 0.00004 0.00003 1.92067 A3 1.90044 0.00000 0.00003 -0.00001 0.00002 1.90046 A4 1.92064 0.00001 0.00000 0.00004 0.00003 1.92067 A5 1.90044 0.00000 0.00003 -0.00001 0.00002 1.90046 A6 1.90056 -0.00001 -0.00005 -0.00001 -0.00006 1.90050 A7 1.92075 0.00000 0.00000 -0.00005 -0.00005 1.92070 A8 1.92064 0.00001 0.00000 0.00004 0.00003 1.92067 A9 1.90044 0.00000 0.00003 -0.00001 0.00002 1.90046 A10 1.92064 0.00001 0.00000 0.00004 0.00003 1.92067 A11 1.90044 0.00000 0.00003 -0.00001 0.00002 1.90046 A12 1.90056 -0.00001 -0.00005 -0.00001 -0.00006 1.90050 A13 1.92075 0.00000 0.00000 -0.00005 -0.00005 1.92070 A14 1.92064 0.00001 0.00000 0.00004 0.00003 1.92067 A15 1.90044 0.00000 0.00003 -0.00001 0.00002 1.90046 A16 1.92064 0.00001 0.00000 0.00004 0.00003 1.92067 A17 1.90044 0.00000 0.00003 -0.00001 0.00002 1.90046 A18 1.90056 -0.00001 -0.00005 -0.00001 -0.00006 1.90050 A19 1.92069 0.00000 0.00005 -0.00006 -0.00001 1.92068 A20 1.92069 0.00000 0.00005 -0.00006 -0.00001 1.92068 A21 1.90046 0.00000 -0.00005 0.00006 0.00001 1.90047 A22 1.92069 0.00000 0.00005 -0.00006 -0.00001 1.92068 A23 1.90046 0.00000 -0.00005 0.00006 0.00001 1.90047 A24 1.90046 0.00000 -0.00005 0.00006 0.00001 1.90047 A25 1.91067 0.00000 0.00003 -0.00002 0.00001 1.91068 A26 1.91067 0.00000 0.00003 -0.00002 0.00001 1.91068 A27 1.91060 0.00000 -0.00003 0.00002 -0.00001 1.91059 A28 1.91067 0.00000 0.00003 -0.00002 0.00001 1.91068 A29 1.91060 0.00000 -0.00003 0.00002 -0.00001 1.91059 A30 1.91060 0.00000 -0.00003 0.00002 -0.00001 1.91059 D1 1.04713 0.00000 -0.00006 0.00007 0.00001 1.04714 D2 -3.14157 0.00000 0.00002 0.00001 0.00003 -3.14154 D3 -1.04722 0.00000 -0.00002 0.00004 0.00002 -1.04720 D4 3.14157 0.00000 -0.00002 -0.00001 -0.00003 3.14154 D5 -1.04713 0.00000 0.00006 -0.00007 -0.00001 -1.04714 D6 1.04722 0.00000 0.00002 -0.00004 -0.00002 1.04720 D7 -1.04724 0.00000 -0.00004 0.00003 -0.00001 -1.04725 D8 1.04724 0.00000 0.00004 -0.00003 0.00001 1.04725 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 -3.14157 0.00000 0.00002 0.00001 0.00003 -3.14154 D11 1.04713 0.00000 -0.00006 0.00007 0.00001 1.04714 D12 -1.04722 0.00000 -0.00002 0.00004 0.00002 -1.04720 D13 -1.04713 0.00000 0.00006 -0.00007 -0.00001 -1.04714 D14 3.14157 0.00000 -0.00002 -0.00001 -0.00003 3.14154 D15 1.04722 0.00000 0.00002 -0.00004 -0.00002 1.04720 D16 1.04724 0.00000 0.00004 -0.00003 0.00001 1.04725 D17 -1.04724 0.00000 -0.00004 0.00003 -0.00001 -1.04725 D18 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 1.04713 0.00000 -0.00006 0.00007 0.00001 1.04714 D20 -3.14157 0.00000 0.00002 0.00001 0.00003 -3.14154 D21 -1.04722 0.00000 -0.00002 0.00004 0.00002 -1.04720 D22 3.14157 0.00000 -0.00002 -0.00001 -0.00003 3.14154 D23 -1.04713 0.00000 0.00006 -0.00007 -0.00001 -1.04714 D24 1.04722 0.00000 0.00002 -0.00004 -0.00002 1.04720 D25 -1.04724 0.00000 -0.00004 0.00003 -0.00001 -1.04725 D26 1.04724 0.00000 0.00004 -0.00003 0.00001 1.04725 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D31 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D32 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D33 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D34 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D35 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D36 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 Item Value Threshold Converged? Maximum Force 0.000086 0.000015 NO RMS Force 0.000016 0.000010 NO Maximum Displacement 0.000288 0.000060 NO RMS Displacement 0.000095 0.000040 NO Predicted change in Energy=-3.217627D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.423137 0.501320 2 1 0 0.893268 1.927761 0.132707 3 1 0 -0.893268 1.927761 0.132707 4 1 0 0.000000 1.412138 1.591423 5 6 0 1.232473 -0.711568 0.501320 6 1 0 1.222856 -1.737473 0.132707 7 1 0 2.116123 -0.190288 0.132707 8 1 0 1.222947 -0.706069 1.591423 9 6 0 -1.232473 -0.711568 0.501320 10 1 0 -2.116123 -0.190288 0.132707 11 1 0 -1.222856 -1.737473 0.132707 12 1 0 -1.222947 -0.706069 1.591423 13 6 0 0.000000 0.000000 -1.511207 14 1 0 -0.893258 0.515723 -1.864128 15 1 0 0.893258 0.515723 -1.864128 16 1 0 0.000000 -1.031446 -1.864128 17 7 0 0.000000 0.000000 -0.001767 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090160 0.000000 3 H 1.090160 1.786535 0.000000 4 H 1.090158 1.786518 1.786518 0.000000 5 C 2.464945 2.686446 3.408916 2.686530 0.000000 6 H 3.408916 3.680022 4.232247 3.680119 1.090160 7 H 2.686446 2.445712 3.680022 3.028795 1.090160 8 H 2.686530 3.028795 3.680119 2.445895 1.090158 9 C 2.464945 3.408916 2.686446 2.686530 2.464945 10 H 2.686446 3.680022 2.445712 3.028795 3.408916 11 H 3.408916 4.232247 3.680022 3.680119 2.686446 12 H 2.686530 3.680119 3.028795 2.445895 2.686530 13 C 2.464870 2.686381 2.686381 3.408877 2.464870 14 H 2.686383 3.028675 2.445649 3.679986 3.408859 15 H 2.686383 2.445649 3.028675 3.679986 2.686383 16 H 3.408859 3.679970 3.679970 4.232249 2.686383 17 N 1.509442 2.128913 2.128913 2.128940 1.509442 6 7 8 9 10 6 H 0.000000 7 H 1.786535 0.000000 8 H 1.786518 1.786518 0.000000 9 C 2.686446 3.408916 2.686530 0.000000 10 H 3.680022 4.232247 3.680119 1.090160 0.000000 11 H 2.445712 3.680022 3.028795 1.090160 1.786535 12 H 3.028795 3.680119 2.445895 1.090158 1.786518 13 C 2.686381 2.686381 3.408877 2.464870 2.686381 14 H 3.679970 3.679970 4.232249 2.686383 2.445649 15 H 3.028675 2.445649 3.679986 3.408859 3.679970 16 H 2.445649 3.028675 3.679986 2.686383 3.028675 17 N 2.128913 2.128913 2.128940 1.509442 2.128913 11 12 13 14 15 11 H 0.000000 12 H 1.786518 0.000000 13 C 2.686381 3.408877 0.000000 14 H 3.028675 3.679986 1.090153 0.000000 15 H 3.679970 4.232249 1.090153 1.786516 0.000000 16 H 2.445649 3.679986 1.090153 1.786516 1.786516 17 N 2.128913 2.128940 1.509440 2.128913 2.128913 16 17 16 H 0.000000 17 N 2.128913 0.000000 Stoichiometry C4H12N(1+) Framework group C3V[C3(CN),3SGV(CH2),X(H6)] Deg. of freedom 10 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.423137 0.503128 2 1 0 0.893268 1.927761 0.134514 3 1 0 -0.893268 1.927761 0.134514 4 1 0 0.000000 1.412138 1.593230 5 6 0 1.232473 -0.711568 0.503128 6 1 0 1.222856 -1.737473 0.134514 7 1 0 2.116123 -0.190288 0.134514 8 1 0 1.222947 -0.706069 1.593230 9 6 0 -1.232473 -0.711568 0.503128 10 1 0 -2.116123 -0.190288 0.134514 11 1 0 -1.222856 -1.737473 0.134514 12 1 0 -1.222947 -0.706069 1.593230 13 6 0 0.000000 0.000000 -1.509399 14 1 0 -0.893258 0.515723 -1.862321 15 1 0 0.893258 0.515723 -1.862321 16 1 0 0.000000 -1.031446 -1.862321 17 7 0 0.000000 0.000000 0.000041 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6174484 4.6174484 4.6172576 Standard basis: 6-31G(d,p) (6D, 7F) There are 81 symmetry adapted cartesian basis functions of A' symmetry. There are 54 symmetry adapted cartesian basis functions of A" symmetry. There are 81 symmetry adapted basis functions of A' symmetry. There are 54 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 213.0893035877 Hartrees. NAtoms= 17 NActive= 17 NUniq= 6 SFac= 4.00D+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= 6.73D-03 NBF= 81 54 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 81 54 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mom12\Desktop\3rd Year Lab\Monday 20.10.14\MOM_NCH34_optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A2) (E) (E) (E) (E) (A1) 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) Keep R1 ints in memory in symmetry-blocked form, NReq=63355395. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -214.181272546 A.U. after 6 cycles NFock= 6 Conv=0.46D-09 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 -0.000020125 -0.000001222 2 1 0.000002555 0.000004519 -0.000001410 3 1 -0.000002555 0.000004519 -0.000001410 4 1 0.000000000 0.000001926 0.000003243 5 6 -0.000017429 0.000010063 -0.000001222 6 1 0.000002636 -0.000004473 -0.000001410 7 1 0.000005192 -0.000000047 -0.000001410 8 1 0.000001668 -0.000000963 0.000003243 9 6 0.000017429 0.000010063 -0.000001222 10 1 -0.000005192 -0.000000047 -0.000001410 11 1 -0.000002636 -0.000004473 -0.000001410 12 1 -0.000001668 -0.000000963 0.000003243 13 6 0.000000000 0.000000000 0.000016292 14 1 -0.000001455 0.000000840 -0.000004888 15 1 0.000001455 0.000000840 -0.000004888 16 1 0.000000000 -0.000001680 -0.000004888 17 7 0.000000000 0.000000000 0.000000769 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020125 RMS 0.000005911 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000008904 RMS 0.000002831 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= -3.38D-08 DEPred=-3.22D-08 R= 1.05D+00 Trust test= 1.05D+00 RLast= 4.54D-04 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 0 DSYEVD-2 returned Info= 91 IAlg= 4 N= 45 NDim= 45 NE2= 5930249 trying DSYEV. Eigenvalues --- 0.00230 0.00766 0.00766 0.00766 0.05007 Eigenvalues --- 0.05007 0.05315 0.05823 0.05823 0.06087 Eigenvalues --- 0.06169 0.06169 0.06169 0.06169 0.06169 Eigenvalues --- 0.12952 0.14557 0.14557 0.14709 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.17185 0.29580 Eigenvalues --- 0.33088 0.35740 0.35740 0.37082 0.37228 Eigenvalues --- 0.37228 0.37228 0.37228 0.37228 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37269 0.38960 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-1.41499531D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.14459 -0.12083 -0.03171 0.00862 -0.00067 Iteration 1 RMS(Cart)= 0.00001478 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 ClnCor: largest displacement from symmetrization is 5.69D-09 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06010 0.00000 0.00000 0.00001 0.00001 2.06012 R2 2.06010 0.00000 0.00000 0.00001 0.00001 2.06012 R3 2.06010 0.00000 0.00000 0.00001 0.00001 2.06011 R4 2.85243 -0.00001 -0.00004 0.00001 -0.00004 2.85239 R5 2.06010 0.00000 0.00000 0.00001 0.00001 2.06012 R6 2.06010 0.00000 0.00000 0.00001 0.00001 2.06012 R7 2.06010 0.00000 0.00000 0.00001 0.00001 2.06011 R8 2.85243 -0.00001 -0.00004 0.00001 -0.00004 2.85239 R9 2.06010 0.00000 0.00000 0.00001 0.00001 2.06012 R10 2.06010 0.00000 0.00000 0.00001 0.00001 2.06012 R11 2.06010 0.00000 0.00000 0.00001 0.00001 2.06011 R12 2.85243 -0.00001 -0.00004 0.00001 -0.00004 2.85239 R13 2.06009 0.00000 0.00000 0.00000 0.00001 2.06010 R14 2.06009 0.00000 0.00000 0.00000 0.00001 2.06010 R15 2.06009 0.00000 0.00000 0.00000 0.00001 2.06010 R16 2.85243 0.00000 0.00000 -0.00002 -0.00002 2.85241 A1 1.92070 0.00000 -0.00002 -0.00001 -0.00003 1.92066 A2 1.92067 0.00000 -0.00001 -0.00001 -0.00001 1.92066 A3 1.90046 0.00000 0.00001 0.00002 0.00002 1.90048 A4 1.92067 0.00000 -0.00001 -0.00001 -0.00001 1.92066 A5 1.90046 0.00000 0.00001 0.00002 0.00002 1.90048 A6 1.90050 0.00000 0.00002 -0.00001 0.00002 1.90052 A7 1.92070 0.00000 -0.00002 -0.00001 -0.00003 1.92066 A8 1.92067 0.00000 -0.00001 -0.00001 -0.00001 1.92066 A9 1.90046 0.00000 0.00001 0.00002 0.00002 1.90048 A10 1.92067 0.00000 -0.00001 -0.00001 -0.00001 1.92066 A11 1.90046 0.00000 0.00001 0.00002 0.00002 1.90048 A12 1.90050 0.00000 0.00002 -0.00001 0.00002 1.90052 A13 1.92070 0.00000 -0.00002 -0.00001 -0.00003 1.92066 A14 1.92067 0.00000 -0.00001 -0.00001 -0.00001 1.92066 A15 1.90046 0.00000 0.00001 0.00002 0.00002 1.90048 A16 1.92067 0.00000 -0.00001 -0.00001 -0.00001 1.92066 A17 1.90046 0.00000 0.00001 0.00002 0.00002 1.90048 A18 1.90050 0.00000 0.00002 -0.00001 0.00002 1.90052 A19 1.92068 0.00000 -0.00001 -0.00001 -0.00003 1.92066 A20 1.92068 0.00000 -0.00001 -0.00001 -0.00003 1.92066 A21 1.90047 0.00000 0.00001 0.00001 0.00003 1.90050 A22 1.92068 0.00000 -0.00001 -0.00001 -0.00003 1.92066 A23 1.90047 0.00000 0.00001 0.00001 0.00003 1.90050 A24 1.90047 0.00000 0.00001 0.00001 0.00003 1.90050 A25 1.91068 0.00000 0.00000 0.00000 -0.00001 1.91067 A26 1.91068 0.00000 0.00000 0.00000 -0.00001 1.91067 A27 1.91059 0.00000 0.00000 0.00000 0.00001 1.91060 A28 1.91068 0.00000 0.00000 0.00000 -0.00001 1.91067 A29 1.91059 0.00000 0.00000 0.00000 0.00001 1.91060 A30 1.91059 0.00000 0.00000 0.00000 0.00001 1.91060 D1 1.04714 0.00000 0.00001 0.00000 0.00002 1.04716 D2 -3.14154 0.00000 0.00001 -0.00001 0.00000 -3.14155 D3 -1.04720 0.00000 0.00001 0.00000 0.00001 -1.04719 D4 3.14154 0.00000 -0.00001 0.00001 0.00000 3.14155 D5 -1.04714 0.00000 -0.00001 0.00000 -0.00002 -1.04716 D6 1.04720 0.00000 -0.00001 0.00000 -0.00001 1.04719 D7 -1.04725 0.00000 0.00000 0.00001 0.00001 -1.04724 D8 1.04725 0.00000 0.00000 -0.00001 -0.00001 1.04724 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 -3.14154 0.00000 0.00001 -0.00001 0.00000 -3.14155 D11 1.04714 0.00000 0.00001 0.00000 0.00002 1.04716 D12 -1.04720 0.00000 0.00001 0.00000 0.00001 -1.04719 D13 -1.04714 0.00000 -0.00001 0.00000 -0.00002 -1.04716 D14 3.14154 0.00000 -0.00001 0.00001 0.00000 3.14155 D15 1.04720 0.00000 -0.00001 0.00000 -0.00001 1.04719 D16 1.04725 0.00000 0.00000 -0.00001 -0.00001 1.04724 D17 -1.04725 0.00000 0.00000 0.00001 0.00001 -1.04724 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 1.04714 0.00000 0.00001 0.00000 0.00002 1.04716 D20 -3.14154 0.00000 0.00001 -0.00001 0.00000 -3.14155 D21 -1.04720 0.00000 0.00001 0.00000 0.00001 -1.04719 D22 3.14154 0.00000 -0.00001 0.00001 0.00000 3.14155 D23 -1.04714 0.00000 -0.00001 0.00000 -0.00002 -1.04716 D24 1.04720 0.00000 -0.00001 0.00000 -0.00001 1.04719 D25 -1.04725 0.00000 0.00000 0.00001 0.00001 -1.04724 D26 1.04725 0.00000 0.00000 -0.00001 -0.00001 1.04724 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D31 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D32 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D33 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D34 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D35 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D36 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 Item Value Threshold Converged? Maximum Force 0.000009 0.000015 YES RMS Force 0.000003 0.000010 YES Maximum Displacement 0.000047 0.000060 YES RMS Displacement 0.000015 0.000040 YES Predicted change in Energy=-1.625467D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0902 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0902 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0902 -DE/DX = 0.0 ! ! R4 R(1,17) 1.5094 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0902 -DE/DX = 0.0 ! ! R6 R(5,7) 1.0902 -DE/DX = 0.0 ! ! R7 R(5,8) 1.0902 -DE/DX = 0.0 ! ! R8 R(5,17) 1.5094 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0902 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0902 -DE/DX = 0.0 ! ! R11 R(9,12) 1.0902 -DE/DX = 0.0 ! ! R12 R(9,17) 1.5094 -DE/DX = 0.0 ! ! R13 R(13,14) 1.0902 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0902 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0902 -DE/DX = 0.0 ! ! R16 R(13,17) 1.5094 -DE/DX = 0.0 ! ! A1 A(2,1,3) 110.0479 -DE/DX = 0.0 ! ! A2 A(2,1,4) 110.0464 -DE/DX = 0.0 ! ! A3 A(2,1,17) 108.8885 -DE/DX = 0.0 ! ! A4 A(3,1,4) 110.0464 -DE/DX = 0.0 ! ! A5 A(3,1,17) 108.8885 -DE/DX = 0.0 ! ! A6 A(4,1,17) 108.8907 -DE/DX = 0.0 ! ! A7 A(6,5,7) 110.0479 -DE/DX = 0.0 ! ! A8 A(6,5,8) 110.0464 -DE/DX = 0.0 ! ! A9 A(6,5,17) 108.8885 -DE/DX = 0.0 ! ! A10 A(7,5,8) 110.0464 -DE/DX = 0.0 ! ! A11 A(7,5,17) 108.8885 -DE/DX = 0.0 ! ! A12 A(8,5,17) 108.8907 -DE/DX = 0.0 ! ! A13 A(10,9,11) 110.0479 -DE/DX = 0.0 ! ! A14 A(10,9,12) 110.0464 -DE/DX = 0.0 ! ! A15 A(10,9,17) 108.8885 -DE/DX = 0.0 ! ! A16 A(11,9,12) 110.0464 -DE/DX = 0.0 ! ! A17 A(11,9,17) 108.8885 -DE/DX = 0.0 ! ! A18 A(12,9,17) 108.8907 -DE/DX = 0.0 ! ! A19 A(14,13,15) 110.0471 -DE/DX = 0.0 ! ! A20 A(14,13,16) 110.0471 -DE/DX = 0.0 ! ! A21 A(14,13,17) 108.889 -DE/DX = 0.0 ! ! A22 A(15,13,16) 110.0471 -DE/DX = 0.0 ! ! A23 A(15,13,17) 108.889 -DE/DX = 0.0 ! ! A24 A(16,13,17) 108.889 -DE/DX = 0.0 ! ! A25 A(1,17,5) 109.4736 -DE/DX = 0.0 ! ! A26 A(1,17,9) 109.4736 -DE/DX = 0.0 ! ! A27 A(1,17,13) 109.4688 -DE/DX = 0.0 ! ! A28 A(5,17,9) 109.4736 -DE/DX = 0.0 ! ! A29 A(5,17,13) 109.4688 -DE/DX = 0.0 ! ! A30 A(9,17,13) 109.4688 -DE/DX = 0.0 ! ! D1 D(2,1,17,5) 59.9969 -DE/DX = 0.0 ! ! D2 D(2,1,17,9) -179.9972 -DE/DX = 0.0 ! ! D3 D(2,1,17,13) -60.0002 -DE/DX = 0.0 ! ! D4 D(3,1,17,5) 179.9972 -DE/DX = 0.0 ! ! D5 D(3,1,17,9) -59.9969 -DE/DX = 0.0 ! ! D6 D(3,1,17,13) 60.0002 -DE/DX = 0.0 ! ! D7 D(4,1,17,5) -60.003 -DE/DX = 0.0 ! ! D8 D(4,1,17,9) 60.003 -DE/DX = 0.0 ! ! D9 D(4,1,17,13) 180.0 -DE/DX = 0.0 ! ! D10 D(6,5,17,1) -179.9972 -DE/DX = 0.0 ! ! D11 D(6,5,17,9) 59.9969 -DE/DX = 0.0 ! ! D12 D(6,5,17,13) -60.0002 -DE/DX = 0.0 ! ! D13 D(7,5,17,1) -59.9969 -DE/DX = 0.0 ! ! D14 D(7,5,17,9) 179.9972 -DE/DX = 0.0 ! ! D15 D(7,5,17,13) 60.0002 -DE/DX = 0.0 ! ! D16 D(8,5,17,1) 60.003 -DE/DX = 0.0 ! ! D17 D(8,5,17,9) -60.003 -DE/DX = 0.0 ! ! D18 D(8,5,17,13) 180.0 -DE/DX = 0.0 ! ! D19 D(10,9,17,1) 59.9969 -DE/DX = 0.0 ! ! D20 D(10,9,17,5) -179.9972 -DE/DX = 0.0 ! ! D21 D(10,9,17,13) -60.0002 -DE/DX = 0.0 ! ! D22 D(11,9,17,1) 179.9972 -DE/DX = 0.0 ! ! D23 D(11,9,17,5) -59.9969 -DE/DX = 0.0 ! ! D24 D(11,9,17,13) 60.0002 -DE/DX = 0.0 ! ! D25 D(12,9,17,1) -60.003 -DE/DX = 0.0 ! ! D26 D(12,9,17,5) 60.003 -DE/DX = 0.0 ! ! D27 D(12,9,17,13) 180.0 -DE/DX = 0.0 ! ! D28 D(14,13,17,1) -60.0 -DE/DX = 0.0 ! ! D29 D(14,13,17,5) 180.0 -DE/DX = 0.0 ! ! D30 D(14,13,17,9) 60.0 -DE/DX = 0.0 ! ! D31 D(15,13,17,1) 60.0 -DE/DX = 0.0 ! ! D32 D(15,13,17,5) -60.0 -DE/DX = 0.0 ! ! D33 D(15,13,17,9) 180.0 -DE/DX = 0.0 ! ! D34 D(16,13,17,1) 180.0 -DE/DX = 0.0 ! ! D35 D(16,13,17,5) 60.0 -DE/DX = 0.0 ! ! D36 D(16,13,17,9) -60.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.423137 0.501320 2 1 0 0.893268 1.927761 0.132707 3 1 0 -0.893268 1.927761 0.132707 4 1 0 0.000000 1.412138 1.591423 5 6 0 1.232473 -0.711568 0.501320 6 1 0 1.222856 -1.737473 0.132707 7 1 0 2.116123 -0.190288 0.132707 8 1 0 1.222947 -0.706069 1.591423 9 6 0 -1.232473 -0.711568 0.501320 10 1 0 -2.116123 -0.190288 0.132707 11 1 0 -1.222856 -1.737473 0.132707 12 1 0 -1.222947 -0.706069 1.591423 13 6 0 0.000000 0.000000 -1.511207 14 1 0 -0.893258 0.515723 -1.864128 15 1 0 0.893258 0.515723 -1.864128 16 1 0 0.000000 -1.031446 -1.864128 17 7 0 0.000000 0.000000 -0.001767 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090160 0.000000 3 H 1.090160 1.786535 0.000000 4 H 1.090158 1.786518 1.786518 0.000000 5 C 2.464945 2.686446 3.408916 2.686530 0.000000 6 H 3.408916 3.680022 4.232247 3.680119 1.090160 7 H 2.686446 2.445712 3.680022 3.028795 1.090160 8 H 2.686530 3.028795 3.680119 2.445895 1.090158 9 C 2.464945 3.408916 2.686446 2.686530 2.464945 10 H 2.686446 3.680022 2.445712 3.028795 3.408916 11 H 3.408916 4.232247 3.680022 3.680119 2.686446 12 H 2.686530 3.680119 3.028795 2.445895 2.686530 13 C 2.464870 2.686381 2.686381 3.408877 2.464870 14 H 2.686383 3.028675 2.445649 3.679986 3.408859 15 H 2.686383 2.445649 3.028675 3.679986 2.686383 16 H 3.408859 3.679970 3.679970 4.232249 2.686383 17 N 1.509442 2.128913 2.128913 2.128940 1.509442 6 7 8 9 10 6 H 0.000000 7 H 1.786535 0.000000 8 H 1.786518 1.786518 0.000000 9 C 2.686446 3.408916 2.686530 0.000000 10 H 3.680022 4.232247 3.680119 1.090160 0.000000 11 H 2.445712 3.680022 3.028795 1.090160 1.786535 12 H 3.028795 3.680119 2.445895 1.090158 1.786518 13 C 2.686381 2.686381 3.408877 2.464870 2.686381 14 H 3.679970 3.679970 4.232249 2.686383 2.445649 15 H 3.028675 2.445649 3.679986 3.408859 3.679970 16 H 2.445649 3.028675 3.679986 2.686383 3.028675 17 N 2.128913 2.128913 2.128940 1.509442 2.128913 11 12 13 14 15 11 H 0.000000 12 H 1.786518 0.000000 13 C 2.686381 3.408877 0.000000 14 H 3.028675 3.679986 1.090153 0.000000 15 H 3.679970 4.232249 1.090153 1.786516 0.000000 16 H 2.445649 3.679986 1.090153 1.786516 1.786516 17 N 2.128913 2.128940 1.509440 2.128913 2.128913 16 17 16 H 0.000000 17 N 2.128913 0.000000 Stoichiometry C4H12N(1+) Framework group C3V[C3(CN),3SGV(CH2),X(H6)] Deg. of freedom 10 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.423137 0.503128 2 1 0 0.893268 1.927761 0.134514 3 1 0 -0.893268 1.927761 0.134514 4 1 0 0.000000 1.412138 1.593230 5 6 0 1.232473 -0.711568 0.503128 6 1 0 1.222856 -1.737473 0.134514 7 1 0 2.116123 -0.190288 0.134514 8 1 0 1.222947 -0.706069 1.593230 9 6 0 -1.232473 -0.711568 0.503128 10 1 0 -2.116123 -0.190288 0.134514 11 1 0 -1.222856 -1.737473 0.134514 12 1 0 -1.222947 -0.706069 1.593230 13 6 0 0.000000 0.000000 -1.509399 14 1 0 -0.893258 0.515723 -1.862321 15 1 0 0.893258 0.515723 -1.862321 16 1 0 0.000000 -1.031446 -1.862321 17 7 0 0.000000 0.000000 0.000041 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6174484 4.6174484 4.6172576 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (E) (E) (A1) (A1) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A2) (E) (E) (E) (E) (A1) Virtual (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A2) (E) (E) (A2) (E) (E) (A1) (A1) (A1) (E) (E) (E) (E) (E) (E) (A1) (E) (E) (E) (E) (A1) (A2) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (A2) (E) (E) (A2) (A1) (E) (E) (A1) (E) (E) (A2) (E) (E) (E) (E) (A1) (A2) (E) (E) (E) (E) (E) (E) (A1) (A1) (A1) (E) (E) (E) (E) (A2) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A2) (E) (E) (A1) (E) (E) (E) (E) (A1) (A1) (A1) (E) (E) The electronic state is 1-A1. Alpha occ. eigenvalues -- -14.64879 -10.41434 -10.41434 -10.41434 -10.41432 Alpha occ. eigenvalues -- -1.19644 -0.92556 -0.92556 -0.92555 -0.80746 Alpha occ. eigenvalues -- -0.69896 -0.69896 -0.69895 -0.62247 -0.62247 Alpha occ. eigenvalues -- -0.58035 -0.58035 -0.58035 -0.57934 -0.57934 Alpha occ. eigenvalues -- -0.57933 Alpha virt. eigenvalues -- -0.13302 -0.06863 -0.06663 -0.06663 -0.06662 Alpha virt. eigenvalues -- -0.02631 -0.02631 -0.02631 -0.01161 -0.01161 Alpha virt. eigenvalues -- -0.00426 -0.00426 -0.00426 0.03887 0.03887 Alpha virt. eigenvalues -- 0.03887 0.29164 0.29165 0.29165 0.29680 Alpha virt. eigenvalues -- 0.29680 0.37131 0.44843 0.44843 0.44843 Alpha virt. eigenvalues -- 0.54824 0.54825 0.54825 0.62478 0.62480 Alpha virt. eigenvalues -- 0.62480 0.67851 0.67852 0.67852 0.67968 Alpha virt. eigenvalues -- 0.73003 0.73118 0.73119 0.73119 0.73827 Alpha virt. eigenvalues -- 0.73827 0.77916 0.77916 0.77917 1.03590 Alpha virt. eigenvalues -- 1.03590 1.27493 1.27493 1.27498 1.30284 Alpha virt. eigenvalues -- 1.30285 1.30285 1.58820 1.61878 1.61879 Alpha virt. eigenvalues -- 1.61879 1.63903 1.63903 1.69275 1.69277 Alpha virt. eigenvalues -- 1.69277 1.82225 1.82226 1.82226 1.83660 Alpha virt. eigenvalues -- 1.86855 1.86859 1.86859 1.90598 1.91320 Alpha virt. eigenvalues -- 1.91320 1.91321 1.92363 1.92363 2.10498 Alpha virt. eigenvalues -- 2.10498 2.10500 2.21821 2.21822 2.21822 Alpha virt. eigenvalues -- 2.40723 2.40723 2.44141 2.44141 2.44141 Alpha virt. eigenvalues -- 2.47237 2.47841 2.47841 2.47841 2.66409 Alpha virt. eigenvalues -- 2.66409 2.66410 2.71267 2.71267 2.75274 Alpha virt. eigenvalues -- 2.75277 2.75277 2.95986 3.03763 3.03763 Alpha virt. eigenvalues -- 3.03764 3.20525 3.20525 3.20525 3.23328 Alpha virt. eigenvalues -- 3.23328 3.23328 3.32452 3.32452 3.96322 Alpha virt. eigenvalues -- 4.31129 4.33175 4.33175 4.33175 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.928682 0.390123 0.390123 0.390121 -0.045918 0.003862 2 H 0.390123 0.499898 -0.023035 -0.023037 -0.002990 0.000010 3 H 0.390123 -0.023035 0.499898 -0.023037 0.003862 -0.000192 4 H 0.390121 -0.023037 -0.023037 0.499894 -0.002989 0.000010 5 C -0.045918 -0.002990 0.003862 -0.002989 4.928682 0.390123 6 H 0.003862 0.000010 -0.000192 0.000010 0.390123 0.499898 7 H -0.002990 0.003156 0.000010 -0.000389 0.390123 -0.023035 8 H -0.002989 -0.000389 0.000010 0.003155 0.390121 -0.023037 9 C -0.045918 0.003862 -0.002990 -0.002989 -0.045918 -0.002990 10 H -0.002990 0.000010 0.003156 -0.000389 0.003862 0.000010 11 H 0.003862 -0.000192 0.000010 0.000010 -0.002990 0.003156 12 H -0.002989 0.000010 -0.000389 0.003155 -0.002989 -0.000389 13 C -0.045927 -0.002991 -0.002991 0.003862 -0.045927 -0.002991 14 H -0.002990 -0.000389 0.003156 0.000010 0.003862 0.000010 15 H -0.002990 0.003156 -0.000389 0.000010 -0.002990 -0.000389 16 H 0.003862 0.000010 0.000010 -0.000192 -0.002990 0.003156 17 N 0.240679 -0.028840 -0.028840 -0.028838 0.240679 -0.028840 7 8 9 10 11 12 1 C -0.002990 -0.002989 -0.045918 -0.002990 0.003862 -0.002989 2 H 0.003156 -0.000389 0.003862 0.000010 -0.000192 0.000010 3 H 0.000010 0.000010 -0.002990 0.003156 0.000010 -0.000389 4 H -0.000389 0.003155 -0.002989 -0.000389 0.000010 0.003155 5 C 0.390123 0.390121 -0.045918 0.003862 -0.002990 -0.002989 6 H -0.023035 -0.023037 -0.002990 0.000010 0.003156 -0.000389 7 H 0.499898 -0.023037 0.003862 -0.000192 0.000010 0.000010 8 H -0.023037 0.499894 -0.002989 0.000010 -0.000389 0.003155 9 C 0.003862 -0.002989 4.928682 0.390123 0.390123 0.390121 10 H -0.000192 0.000010 0.390123 0.499898 -0.023035 -0.023037 11 H 0.000010 -0.000389 0.390123 -0.023035 0.499898 -0.023037 12 H 0.000010 0.003155 0.390121 -0.023037 -0.023037 0.499894 13 C -0.002991 0.003862 -0.045927 -0.002991 -0.002991 0.003862 14 H 0.000010 -0.000192 -0.002990 0.003156 -0.000389 0.000010 15 H 0.003156 0.000010 0.003862 0.000010 0.000010 -0.000192 16 H -0.000389 0.000010 -0.002990 -0.000389 0.003156 0.000010 17 N -0.028840 -0.028838 0.240679 -0.028840 -0.028840 -0.028838 13 14 15 16 17 1 C -0.045927 -0.002990 -0.002990 0.003862 0.240679 2 H -0.002991 -0.000389 0.003156 0.000010 -0.028840 3 H -0.002991 0.003156 -0.000389 0.000010 -0.028840 4 H 0.003862 0.000010 0.000010 -0.000192 -0.028838 5 C -0.045927 0.003862 -0.002990 -0.002990 0.240679 6 H -0.002991 0.000010 -0.000389 0.003156 -0.028840 7 H -0.002991 0.000010 0.003156 -0.000389 -0.028840 8 H 0.003862 -0.000192 0.000010 0.000010 -0.028838 9 C -0.045927 -0.002990 0.003862 -0.002990 0.240679 10 H -0.002991 0.003156 0.000010 -0.000389 -0.028840 11 H -0.002991 -0.000389 0.000010 0.003156 -0.028840 12 H 0.003862 0.000010 -0.000192 0.000010 -0.028838 13 C 4.928707 0.390124 0.390124 0.390124 0.240683 14 H 0.390124 0.499897 -0.023036 -0.023036 -0.028840 15 H 0.390124 -0.023036 0.499897 -0.023036 -0.028840 16 H 0.390124 -0.023036 -0.023036 0.499897 -0.028840 17 N 0.240683 -0.028840 -0.028840 -0.028840 6.780389 Mulliken charges: 1 1 C -0.195616 2 H 0.181625 3 H 0.181625 4 H 0.181629 5 C -0.195616 6 H 0.181625 7 H 0.181625 8 H 0.181629 9 C -0.195616 10 H 0.181625 11 H 0.181625 12 H 0.181629 13 C -0.195625 14 H 0.181625 15 H 0.181625 16 H 0.181625 17 N -0.397039 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.349263 5 C 0.349263 9 C 0.349263 13 C 0.349250 17 N -0.397039 Electronic spatial extent (au): = 447.1235 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.8375 YY= -25.8375 ZZ= -25.8381 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0002 YY= 0.0002 ZZ= -0.0004 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.8048 ZZZ= -1.1372 XYY= 0.0000 XXY= -0.8048 XXZ= 0.5692 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.5692 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -171.5259 YYYY= -171.5259 ZZZZ= -168.3248 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 4.5122 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -57.1753 XXZZ= -60.3631 YYZZ= -60.3631 XXYZ= -4.5122 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.130893035877D+02 E-N=-9.116393458644D+02 KE= 2.120121224110D+02 Symmetry A' KE= 1.658232456042D+02 Symmetry A" KE= 4.618887680680D+01 1|1| IMPERIAL COLLEGE-CHWS-273|FOpt|RB3LYP|6-31G(d,p)|C4H12N1(1+)|MOM1 2|20-Oct-2014|0||# opt=tight b3lyp/6-31g(d,p) geom=connectivity integr al=grid=ultrafine scf=conver=9||[N(CH3)4]+ optimisation||1,1|C,0.,1.42 31368616,0.5013202713|H,0.8932676186,1.9277606128,0.1327071446|H,-0.89 32676186,1.9277606128,0.1327071446|H,0.,1.4121380131,1.591422753|C,1.2 32472674,-0.7115684287,0.5013202713|H,1.2228558525,-1.7374727544,0.132 7071446|H,2.1161234712,-0.1902878542,0.1327071446|H,1.2229473918,-0.70 60690045,1.591422753|C,-1.232472674,-0.7115684287,0.5013202713|H,-2.11 61234712,-0.1902878542,0.1327071446|H,-1.2228558525,-1.7374727544,0.13 27071446|H,-1.2229473918,-0.7060690045,1.591422753|C,0.,0.0000000014,- 1.5112065938|H,-0.8932582089,0.5157228688,-1.864127836|H,0.8932582089, 0.5157228688,-1.864127836|H,0.,-1.0314457333,-1.864127836|N,0.,0.00000 00014,-0.0017667462||Version=EM64W-G09RevD.01|State=1-A1|HF=-214.18127 25|RMSD=4.634e-010|RMSF=5.911e-006|Dipole=0.,0.,0.0000154|Quadrupole=0 .0001416,0.0001416,-0.0002831,0.,0.,0.|PG=C03V [C3(C1N1),3SGV(C1H2),X( H6)]||@ You never know when you're making a memory. -- Rickie Lee Jones Job cpu time: 0 days 0 hours 1 minutes 37.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Mon Oct 20 13:44:57 2014.