Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6088. 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. 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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 24-May-2018 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\sb1016\Desktop\yr2 lab inorganic\NR+\nr_optimization.c hk Default route: MaxDisk=10GB ---------------------------------------------------------------- # opt b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine ---------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------------- NR+_optimization ---------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 N 0. 0. 0. C 0.88912 0.88912 0.88912 H 1.50688 1.50688 0.27136 H 0.27136 1.50688 1.50688 H 1.50688 0.27136 1.50688 C -0.88912 -0.88912 0.88912 H -1.50688 -0.27136 1.50688 H -1.50688 -1.50688 0.27136 H -0.27136 -1.50688 1.50688 C -0.88912 0.88912 -0.88912 H -0.27136 1.50688 -1.50688 H -1.50688 0.27136 -1.50688 H -1.50688 1.50688 -0.27136 C 0.88912 -0.88912 -0.88912 H 1.50688 -1.50688 -0.27136 H 0.27136 -1.50688 -1.50688 H 1.50688 -0.27136 -1.50688 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.54 estimate D2E/DX2 ! ! R2 R(1,6) 1.54 estimate D2E/DX2 ! ! R3 R(1,10) 1.54 estimate D2E/DX2 ! ! R4 R(1,14) 1.54 estimate D2E/DX2 ! ! R5 R(2,3) 1.07 estimate D2E/DX2 ! ! R6 R(2,4) 1.07 estimate D2E/DX2 ! ! R7 R(2,5) 1.07 estimate D2E/DX2 ! ! R8 R(6,7) 1.07 estimate D2E/DX2 ! ! R9 R(6,8) 1.07 estimate D2E/DX2 ! ! R10 R(6,9) 1.07 estimate D2E/DX2 ! ! R11 R(10,11) 1.07 estimate D2E/DX2 ! ! R12 R(10,12) 1.07 estimate D2E/DX2 ! ! R13 R(10,13) 1.07 estimate D2E/DX2 ! ! R14 R(14,15) 1.07 estimate D2E/DX2 ! ! R15 R(14,16) 1.07 estimate D2E/DX2 ! ! R16 R(14,17) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,6) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,10) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,14) 109.4712 estimate D2E/DX2 ! ! A4 A(6,1,10) 109.4712 estimate D2E/DX2 ! ! A5 A(6,1,14) 109.4712 estimate D2E/DX2 ! ! A6 A(10,1,14) 109.4712 estimate D2E/DX2 ! ! A7 A(1,2,3) 109.4713 estimate D2E/DX2 ! ! A8 A(1,2,4) 109.4713 estimate D2E/DX2 ! ! A9 A(1,2,5) 109.4713 estimate D2E/DX2 ! ! A10 A(3,2,4) 109.4712 estimate D2E/DX2 ! ! A11 A(3,2,5) 109.4712 estimate D2E/DX2 ! ! A12 A(4,2,5) 109.4712 estimate D2E/DX2 ! ! A13 A(1,6,7) 109.4713 estimate D2E/DX2 ! ! A14 A(1,6,8) 109.4713 estimate D2E/DX2 ! ! A15 A(1,6,9) 109.4713 estimate D2E/DX2 ! ! A16 A(7,6,8) 109.4712 estimate D2E/DX2 ! ! A17 A(7,6,9) 109.4712 estimate D2E/DX2 ! ! A18 A(8,6,9) 109.4712 estimate D2E/DX2 ! ! A19 A(1,10,11) 109.4713 estimate D2E/DX2 ! ! A20 A(1,10,12) 109.4713 estimate D2E/DX2 ! ! A21 A(1,10,13) 109.4713 estimate D2E/DX2 ! ! A22 A(11,10,12) 109.4712 estimate D2E/DX2 ! ! A23 A(11,10,13) 109.4712 estimate D2E/DX2 ! ! A24 A(12,10,13) 109.4712 estimate D2E/DX2 ! ! A25 A(1,14,15) 109.4713 estimate D2E/DX2 ! ! A26 A(1,14,16) 109.4713 estimate D2E/DX2 ! ! A27 A(1,14,17) 109.4713 estimate D2E/DX2 ! ! A28 A(15,14,16) 109.4712 estimate D2E/DX2 ! ! A29 A(15,14,17) 109.4712 estimate D2E/DX2 ! ! A30 A(16,14,17) 109.4712 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 180.0 estimate D2E/DX2 ! ! D2 D(6,1,2,4) -60.0 estimate D2E/DX2 ! ! D3 D(6,1,2,5) 60.0 estimate D2E/DX2 ! ! D4 D(10,1,2,3) -60.0 estimate D2E/DX2 ! ! D5 D(10,1,2,4) 60.0 estimate D2E/DX2 ! ! D6 D(10,1,2,5) 180.0 estimate D2E/DX2 ! ! D7 D(14,1,2,3) 60.0 estimate D2E/DX2 ! ! D8 D(14,1,2,4) 180.0 estimate D2E/DX2 ! ! D9 D(14,1,2,5) -60.0 estimate D2E/DX2 ! ! D10 D(2,1,6,7) 60.0 estimate D2E/DX2 ! ! D11 D(2,1,6,8) 180.0 estimate D2E/DX2 ! ! D12 D(2,1,6,9) -60.0 estimate D2E/DX2 ! ! D13 D(10,1,6,7) -60.0 estimate D2E/DX2 ! ! D14 D(10,1,6,8) 60.0 estimate D2E/DX2 ! ! D15 D(10,1,6,9) 180.0 estimate D2E/DX2 ! ! D16 D(14,1,6,7) 180.0 estimate D2E/DX2 ! ! D17 D(14,1,6,8) -60.0 estimate D2E/DX2 ! ! D18 D(14,1,6,9) 60.0 estimate D2E/DX2 ! ! D19 D(2,1,10,11) 60.0 estimate D2E/DX2 ! ! D20 D(2,1,10,12) 180.0 estimate D2E/DX2 ! ! D21 D(2,1,10,13) -60.0 estimate D2E/DX2 ! ! D22 D(6,1,10,11) 180.0 estimate D2E/DX2 ! ! D23 D(6,1,10,12) -60.0 estimate D2E/DX2 ! ! D24 D(6,1,10,13) 60.0 estimate D2E/DX2 ! ! D25 D(14,1,10,11) -60.0 estimate D2E/DX2 ! ! D26 D(14,1,10,12) 60.0 estimate D2E/DX2 ! ! D27 D(14,1,10,13) 180.0 estimate D2E/DX2 ! ! D28 D(2,1,14,15) 60.0 estimate D2E/DX2 ! ! D29 D(2,1,14,16) 180.0 estimate D2E/DX2 ! ! D30 D(2,1,14,17) -60.0 estimate D2E/DX2 ! ! D31 D(6,1,14,15) -60.0 estimate D2E/DX2 ! ! D32 D(6,1,14,16) 60.0 estimate D2E/DX2 ! ! D33 D(6,1,14,17) 180.0 estimate D2E/DX2 ! ! D34 D(10,1,14,15) 180.0 estimate D2E/DX2 ! ! D35 D(10,1,14,16) -60.0 estimate D2E/DX2 ! ! D36 D(10,1,14,17) 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 7 0 0.000000 0.000000 0.000000 2 6 0 0.889119 0.889119 0.889119 3 1 0 1.506883 1.506883 0.271356 4 1 0 0.271356 1.506883 1.506883 5 1 0 1.506883 0.271356 1.506883 6 6 0 -0.889119 -0.889119 0.889119 7 1 0 -1.506883 -0.271356 1.506883 8 1 0 -1.506883 -1.506883 0.271356 9 1 0 -0.271356 -1.506883 1.506883 10 6 0 -0.889119 0.889119 -0.889119 11 1 0 -0.271356 1.506883 -1.506883 12 1 0 -1.506883 0.271356 -1.506883 13 1 0 -1.506883 1.506883 -0.271356 14 6 0 0.889119 -0.889119 -0.889119 15 1 0 1.506883 -1.506883 -0.271356 16 1 0 0.271356 -1.506883 -1.506883 17 1 0 1.506883 -0.271356 -1.506883 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.539999 0.000000 3 H 2.148261 1.069998 0.000000 4 H 2.148261 1.069998 1.747299 0.000000 5 H 2.148261 1.069998 1.747299 1.747299 0.000000 6 C 1.539999 2.514808 3.444312 2.732976 2.732976 7 H 2.148261 2.732976 3.710990 2.514810 3.062241 8 H 2.148261 3.444312 4.262109 3.710990 3.710990 9 H 2.148261 2.732976 3.710990 3.062241 2.514810 10 C 1.539999 2.514808 2.732976 2.732976 3.444312 11 H 2.148261 2.732976 2.514810 3.062241 3.710990 12 H 2.148261 3.444312 3.710990 3.710990 4.262109 13 H 2.148261 2.732976 3.062241 2.514810 3.710990 14 C 1.539999 2.514808 2.732976 3.444312 2.732976 15 H 2.148261 2.732976 3.062241 3.710990 2.514810 16 H 2.148261 3.444312 3.710990 4.262109 3.710990 17 H 2.148261 2.732976 2.514810 3.710990 3.062241 6 7 8 9 10 6 C 0.000000 7 H 1.069998 0.000000 8 H 1.069998 1.747299 0.000000 9 H 1.069998 1.747299 1.747299 0.000000 10 C 2.514808 2.732976 2.732976 3.444312 0.000000 11 H 3.444312 3.710990 3.710990 4.262109 1.069998 12 H 2.732976 3.062241 2.514810 3.710990 1.069998 13 H 2.732976 2.514810 3.062241 3.710990 1.069998 14 C 2.514808 3.444312 2.732976 2.732976 2.514808 15 H 2.732976 3.710990 3.062241 2.514810 3.444312 16 H 2.732976 3.710990 2.514810 3.062241 2.732976 17 H 3.444312 4.262109 3.710990 3.710990 2.732976 11 12 13 14 15 11 H 0.000000 12 H 1.747299 0.000000 13 H 1.747299 1.747299 0.000000 14 C 2.732976 2.732976 3.444312 0.000000 15 H 3.710990 3.710990 4.262109 1.069998 0.000000 16 H 3.062241 2.514810 3.710990 1.069998 1.747299 17 H 2.514810 3.062241 3.710990 1.069998 1.747299 16 17 16 H 0.000000 17 H 1.747299 0.000000 Stoichiometry C4H12N(1+) Framework group TD[O(N),4C3(C),6SGD(H2)] Deg. of freedom 3 Full point group TD NOp 24 Largest Abelian subgroup D2 NOp 4 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.000000 2 6 0 0.889119 0.889119 0.889119 3 1 0 1.506883 1.506883 0.271356 4 1 0 0.271356 1.506883 1.506883 5 1 0 1.506883 0.271356 1.506883 6 6 0 -0.889119 -0.889119 0.889119 7 1 0 -1.506883 -0.271356 1.506883 8 1 0 -1.506883 -1.506883 0.271356 9 1 0 -0.271356 -1.506883 1.506883 10 6 0 -0.889119 0.889119 -0.889119 11 1 0 -0.271356 1.506883 -1.506883 12 1 0 -1.506883 0.271356 -1.506883 13 1 0 -1.506883 1.506883 -0.271356 14 6 0 0.889119 -0.889119 -0.889119 15 1 0 1.506883 -1.506883 -0.271356 16 1 0 0.271356 -1.506883 -1.506883 17 1 0 1.506883 -0.271356 -1.506883 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4684165 4.4684165 4.4684165 Standard basis: 6-31G(d,p) (6D, 7F) There are 36 symmetry adapted cartesian basis functions of A symmetry. There are 33 symmetry adapted cartesian basis functions of B1 symmetry. There are 33 symmetry adapted cartesian basis functions of B2 symmetry. There are 33 symmetry adapted cartesian basis functions of B3 symmetry. There are 36 symmetry adapted basis functions of A symmetry. There are 33 symmetry adapted basis functions of B1 symmetry. There are 33 symmetry adapted basis functions of B2 symmetry. There are 33 symmetry adapted basis functions of B3 symmetry. 135 basis functions, 224 primitive gaussians, 135 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 210.8244495437 Hartrees. NAtoms= 17 NActive= 17 NUniq= 3 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= 5.60D-03 NBF= 36 33 33 33 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 36 33 33 33 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) (T2) (T2) (T2) (A1) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) Virtual (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (A1) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (A2) (T2) (T2) (T2) (A1) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (A1) (T2) (T2) (T2) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=52778759. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -214.175564931 A.U. after 12 cycles NFock= 12 Conv=0.13D-08 -V/T= 2.0096 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (T2) (T2) (T2) (A1) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) Virtual (A1) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T1) (T1) (T1) (T1) (T1) (A1) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (A2) (T2) (T2) (T2) (A1) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (A1) (T2) (T2) (T2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -14.64892 -10.40918 -10.40918 -10.40918 -10.40916 Alpha occ. eigenvalues -- -1.17609 -0.92245 -0.92245 -0.92245 -0.81420 Alpha occ. eigenvalues -- -0.69461 -0.69461 -0.69461 -0.62283 -0.62283 Alpha occ. eigenvalues -- -0.58494 -0.58494 -0.58494 -0.57750 -0.57750 Alpha occ. eigenvalues -- -0.57750 Alpha virt. eigenvalues -- -0.13305 -0.07642 -0.06503 -0.06503 -0.06503 Alpha virt. eigenvalues -- -0.02728 -0.02728 -0.02728 -0.00421 -0.00421 Alpha virt. eigenvalues -- -0.00224 -0.00224 -0.00224 0.04390 0.04390 Alpha virt. eigenvalues -- 0.04390 0.28362 0.28362 0.28362 0.29125 Alpha virt. eigenvalues -- 0.29125 0.35879 0.45574 0.45574 0.45574 Alpha virt. eigenvalues -- 0.55071 0.55071 0.55071 0.63064 0.63064 Alpha virt. eigenvalues -- 0.63064 0.67941 0.67941 0.67941 0.68890 Alpha virt. eigenvalues -- 0.73890 0.74433 0.74433 0.74433 0.75233 Alpha virt. eigenvalues -- 0.75233 0.79521 0.79521 0.79521 1.04327 Alpha virt. eigenvalues -- 1.04327 1.25416 1.25416 1.25416 1.28720 Alpha virt. eigenvalues -- 1.28720 1.28720 1.56838 1.58956 1.58956 Alpha virt. eigenvalues -- 1.58956 1.63148 1.63148 1.66321 1.66321 Alpha virt. eigenvalues -- 1.66321 1.84098 1.84098 1.84098 1.84821 Alpha virt. eigenvalues -- 1.89539 1.89539 1.89539 1.89767 1.94453 Alpha virt. eigenvalues -- 1.94453 1.95062 1.95062 1.95062 2.12428 Alpha virt. eigenvalues -- 2.12428 2.12428 2.22158 2.22158 2.22158 Alpha virt. eigenvalues -- 2.40682 2.40682 2.44533 2.44533 2.44533 Alpha virt. eigenvalues -- 2.50330 2.51642 2.51642 2.51642 2.70667 Alpha virt. eigenvalues -- 2.70667 2.70667 2.72968 2.72968 2.77139 Alpha virt. eigenvalues -- 2.77139 2.77139 3.01246 3.08819 3.08819 Alpha virt. eigenvalues -- 3.08819 3.25136 3.25136 3.25136 3.26952 Alpha virt. eigenvalues -- 3.26952 3.26952 3.35692 3.35692 3.92047 Alpha virt. eigenvalues -- 4.28930 4.32960 4.32960 4.32960 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.781827 0.240163 -0.026904 -0.026904 -0.026904 0.240163 2 C 0.240163 4.904570 0.392626 0.392626 0.392626 -0.041129 3 H -0.026904 0.392626 0.496430 -0.024315 -0.024315 0.003393 4 H -0.026904 0.392626 -0.024315 0.496430 -0.024315 -0.002404 5 H -0.026904 0.392626 -0.024315 -0.024315 0.496430 -0.002404 6 C 0.240163 -0.041129 0.003393 -0.002404 -0.002404 4.904570 7 H -0.026904 -0.002404 0.000004 0.002703 -0.000330 0.392626 8 H -0.026904 0.003393 -0.000165 0.000004 0.000004 0.392626 9 H -0.026904 -0.002404 0.000004 -0.000330 0.002703 0.392626 10 C 0.240163 -0.041129 -0.002404 -0.002404 0.003393 -0.041129 11 H -0.026904 -0.002404 0.002703 -0.000330 0.000004 0.003393 12 H -0.026904 0.003393 0.000004 0.000004 -0.000165 -0.002404 13 H -0.026904 -0.002404 -0.000330 0.002703 0.000004 -0.002404 14 C 0.240163 -0.041129 -0.002404 0.003393 -0.002404 -0.041129 15 H -0.026904 -0.002404 -0.000330 0.000004 0.002703 -0.002404 16 H -0.026904 0.003393 0.000004 -0.000165 0.000004 -0.002404 17 H -0.026904 -0.002404 0.002703 0.000004 -0.000330 0.003393 7 8 9 10 11 12 1 N -0.026904 -0.026904 -0.026904 0.240163 -0.026904 -0.026904 2 C -0.002404 0.003393 -0.002404 -0.041129 -0.002404 0.003393 3 H 0.000004 -0.000165 0.000004 -0.002404 0.002703 0.000004 4 H 0.002703 0.000004 -0.000330 -0.002404 -0.000330 0.000004 5 H -0.000330 0.000004 0.002703 0.003393 0.000004 -0.000165 6 C 0.392626 0.392626 0.392626 -0.041129 0.003393 -0.002404 7 H 0.496430 -0.024315 -0.024315 -0.002404 0.000004 -0.000330 8 H -0.024315 0.496430 -0.024315 -0.002404 0.000004 0.002703 9 H -0.024315 -0.024315 0.496430 0.003393 -0.000165 0.000004 10 C -0.002404 -0.002404 0.003393 4.904570 0.392626 0.392626 11 H 0.000004 0.000004 -0.000165 0.392626 0.496430 -0.024315 12 H -0.000330 0.002703 0.000004 0.392626 -0.024315 0.496430 13 H 0.002703 -0.000330 0.000004 0.392626 -0.024315 -0.024315 14 C 0.003393 -0.002404 -0.002404 -0.041129 -0.002404 -0.002404 15 H 0.000004 -0.000330 0.002703 0.003393 0.000004 0.000004 16 H 0.000004 0.002703 -0.000330 -0.002404 -0.000330 0.002703 17 H -0.000165 0.000004 0.000004 -0.002404 0.002703 -0.000330 13 14 15 16 17 1 N -0.026904 0.240163 -0.026904 -0.026904 -0.026904 2 C -0.002404 -0.041129 -0.002404 0.003393 -0.002404 3 H -0.000330 -0.002404 -0.000330 0.000004 0.002703 4 H 0.002703 0.003393 0.000004 -0.000165 0.000004 5 H 0.000004 -0.002404 0.002703 0.000004 -0.000330 6 C -0.002404 -0.041129 -0.002404 -0.002404 0.003393 7 H 0.002703 0.003393 0.000004 0.000004 -0.000165 8 H -0.000330 -0.002404 -0.000330 0.002703 0.000004 9 H 0.000004 -0.002404 0.002703 -0.000330 0.000004 10 C 0.392626 -0.041129 0.003393 -0.002404 -0.002404 11 H -0.024315 -0.002404 0.000004 -0.000330 0.002703 12 H -0.024315 -0.002404 0.000004 0.002703 -0.000330 13 H 0.496430 0.003393 -0.000165 0.000004 0.000004 14 C 0.003393 4.904570 0.392626 0.392626 0.392626 15 H -0.000165 0.392626 0.496430 -0.024315 -0.024315 16 H 0.000004 0.392626 -0.024315 0.496430 -0.024315 17 H 0.000004 0.392626 -0.024315 -0.024315 0.496430 Mulliken charges: 1 1 N -0.419636 2 C -0.194980 3 H 0.183296 4 H 0.183296 5 H 0.183296 6 C -0.194980 7 H 0.183296 8 H 0.183296 9 H 0.183296 10 C -0.194980 11 H 0.183296 12 H 0.183296 13 H 0.183296 14 C -0.194980 15 H 0.183296 16 H 0.183296 17 H 0.183296 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.419636 2 C 0.354909 6 C 0.354909 10 C 0.354909 14 C 0.354909 Electronic spatial extent (au): = 457.7297 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.4229 YY= -25.4229 ZZ= -25.4229 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0000 YY= 0.0000 ZZ= 0.0000 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 1.9196 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -183.3063 YYYY= -183.3063 ZZZZ= -183.3063 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -54.4235 XXZZ= -54.4235 YYZZ= -54.4235 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.108244495437D+02 E-N=-9.072959043249D+02 KE= 2.121355769058D+02 Symmetry A KE= 8.629116520964D+01 Symmetry B1 KE= 4.194813723206D+01 Symmetry B2 KE= 4.194813723206D+01 Symmetry B3 KE= 4.194813723206D+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 7 0.000000000 0.000000000 0.000000000 2 6 -0.013141928 -0.013141928 -0.013141928 3 1 0.007011029 0.007011029 -0.010981237 4 1 -0.010981237 0.007011029 0.007011029 5 1 0.007011029 -0.010981237 0.007011029 6 6 0.013141928 0.013141928 -0.013141928 7 1 -0.007011029 0.010981237 0.007011029 8 1 -0.007011029 -0.007011029 -0.010981237 9 1 0.010981237 -0.007011029 0.007011029 10 6 0.013141928 -0.013141928 0.013141928 11 1 0.010981237 0.007011029 -0.007011029 12 1 -0.007011029 -0.010981237 -0.007011029 13 1 -0.007011029 0.007011029 0.010981237 14 6 -0.013141928 0.013141928 0.013141928 15 1 0.007011029 -0.007011029 0.010981237 16 1 -0.010981237 -0.007011029 -0.007011029 17 1 0.007011029 0.010981237 -0.007011029 ------------------------------------------------------------------- Cartesian Forces: Max 0.013141928 RMS 0.009599104 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017495632 RMS 0.006969296 Search for a local minimum. Step number 1 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.04734 Eigenvalues --- 0.04734 0.04734 0.05715 0.05715 0.05715 Eigenvalues --- 0.05715 0.05715 0.05715 0.05715 0.05715 Eigenvalues --- 0.14384 0.14384 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.28519 Eigenvalues --- 0.28519 0.28519 0.28519 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 RFO step: Lambda=-1.21208349D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03884022 RMS(Int)= 0.00033744 Iteration 2 RMS(Cart)= 0.00045055 RMS(Int)= 0.00010788 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00010788 ClnCor: largest displacement from symmetrization is 1.05D-08 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91018 -0.01750 0.00000 -0.05885 -0.05885 2.85133 R2 2.91018 -0.01750 0.00000 -0.05885 -0.05885 2.85133 R3 2.91018 -0.01750 0.00000 -0.05885 -0.05885 2.85133 R4 2.91018 -0.01750 0.00000 -0.05885 -0.05885 2.85133 R5 2.02200 0.01444 0.00000 0.03755 0.03755 2.05955 R6 2.02200 0.01444 0.00000 0.03755 0.03755 2.05955 R7 2.02200 0.01444 0.00000 0.03755 0.03755 2.05955 R8 2.02200 0.01444 0.00000 0.03755 0.03755 2.05955 R9 2.02200 0.01444 0.00000 0.03755 0.03755 2.05955 R10 2.02200 0.01444 0.00000 0.03755 0.03755 2.05955 R11 2.02200 0.01444 0.00000 0.03755 0.03755 2.05955 R12 2.02200 0.01444 0.00000 0.03755 0.03755 2.05955 R13 2.02200 0.01444 0.00000 0.03755 0.03755 2.05955 R14 2.02200 0.01444 0.00000 0.03755 0.03755 2.05955 R15 2.02200 0.01444 0.00000 0.03755 0.03755 2.05955 R16 2.02200 0.01444 0.00000 0.03755 0.03755 2.05955 A1 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A2 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A3 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A4 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A5 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A6 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A7 1.91063 -0.00328 0.00000 -0.01904 -0.01924 1.89140 A8 1.91063 -0.00328 0.00000 -0.01904 -0.01924 1.89140 A9 1.91063 -0.00328 0.00000 -0.01904 -0.01924 1.89140 A10 1.91063 0.00328 0.00000 0.01904 0.01884 1.92947 A11 1.91063 0.00328 0.00000 0.01904 0.01884 1.92947 A12 1.91063 0.00328 0.00000 0.01904 0.01884 1.92947 A13 1.91063 -0.00328 0.00000 -0.01904 -0.01924 1.89140 A14 1.91063 -0.00328 0.00000 -0.01904 -0.01924 1.89140 A15 1.91063 -0.00328 0.00000 -0.01904 -0.01924 1.89140 A16 1.91063 0.00328 0.00000 0.01904 0.01884 1.92947 A17 1.91063 0.00328 0.00000 0.01904 0.01884 1.92947 A18 1.91063 0.00328 0.00000 0.01904 0.01884 1.92947 A19 1.91063 -0.00328 0.00000 -0.01904 -0.01924 1.89140 A20 1.91063 -0.00328 0.00000 -0.01904 -0.01924 1.89140 A21 1.91063 -0.00328 0.00000 -0.01904 -0.01924 1.89140 A22 1.91063 0.00328 0.00000 0.01904 0.01884 1.92947 A23 1.91063 0.00328 0.00000 0.01904 0.01884 1.92947 A24 1.91063 0.00328 0.00000 0.01904 0.01884 1.92947 A25 1.91063 -0.00328 0.00000 -0.01904 -0.01924 1.89140 A26 1.91063 -0.00328 0.00000 -0.01904 -0.01924 1.89140 A27 1.91063 -0.00328 0.00000 -0.01904 -0.01924 1.89140 A28 1.91063 0.00328 0.00000 0.01904 0.01884 1.92947 A29 1.91063 0.00328 0.00000 0.01904 0.01884 1.92947 A30 1.91063 0.00328 0.00000 0.01904 0.01884 1.92947 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D3 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D4 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D5 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D10 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D11 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D13 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D14 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D18 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D19 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D24 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D25 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D26 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 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 0.017496 0.000450 NO RMS Force 0.006969 0.000300 NO Maximum Displacement 0.087781 0.001800 NO RMS Displacement 0.039210 0.001200 NO Predicted change in Energy=-6.299547D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.000000 2 6 0 0.871140 0.871140 0.871140 3 1 0 1.491702 1.491702 0.224904 4 1 0 0.224904 1.491702 1.491702 5 1 0 1.491702 0.224904 1.491702 6 6 0 -0.871140 -0.871140 0.871140 7 1 0 -1.491702 -0.224904 1.491702 8 1 0 -1.491702 -1.491702 0.224904 9 1 0 -0.224904 -1.491702 1.491702 10 6 0 -0.871140 0.871140 -0.871140 11 1 0 -0.224904 1.491702 -1.491702 12 1 0 -1.491702 0.224904 -1.491702 13 1 0 -1.491702 1.491702 -0.224904 14 6 0 0.871140 -0.871140 -0.871140 15 1 0 1.491702 -1.491702 -0.224904 16 1 0 0.224904 -1.491702 -1.491702 17 1 0 1.491702 -0.224904 -1.491702 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.508859 0.000000 3 H 2.121540 1.089869 0.000000 4 H 2.121540 1.089869 1.791523 0.000000 5 H 2.121540 1.089869 1.791523 1.791523 0.000000 6 C 1.508859 2.463957 3.403479 2.677580 2.677580 7 H 2.121540 2.677580 3.667727 2.427648 3.017123 8 H 2.121540 3.403479 4.219171 3.667727 3.667727 9 H 2.121540 2.677580 3.667727 3.017123 2.427648 10 C 1.508859 2.463957 2.677580 2.677580 3.403479 11 H 2.121540 2.677580 2.427648 3.017123 3.667727 12 H 2.121540 3.403479 3.667727 3.667727 4.219171 13 H 2.121540 2.677580 3.017123 2.427648 3.667727 14 C 1.508859 2.463957 2.677580 3.403479 2.677580 15 H 2.121540 2.677580 3.017123 3.667727 2.427648 16 H 2.121540 3.403479 3.667727 4.219171 3.667727 17 H 2.121540 2.677580 2.427648 3.667727 3.017123 6 7 8 9 10 6 C 0.000000 7 H 1.089869 0.000000 8 H 1.089869 1.791523 0.000000 9 H 1.089869 1.791523 1.791523 0.000000 10 C 2.463957 2.677580 2.677580 3.403479 0.000000 11 H 3.403479 3.667727 3.667727 4.219171 1.089869 12 H 2.677580 3.017123 2.427648 3.667727 1.089869 13 H 2.677580 2.427648 3.017123 3.667727 1.089869 14 C 2.463957 3.403479 2.677580 2.677580 2.463957 15 H 2.677580 3.667727 3.017123 2.427648 3.403479 16 H 2.677580 3.667727 2.427648 3.017123 2.677580 17 H 3.403479 4.219171 3.667727 3.667727 2.677580 11 12 13 14 15 11 H 0.000000 12 H 1.791523 0.000000 13 H 1.791523 1.791523 0.000000 14 C 2.677580 2.677580 3.403479 0.000000 15 H 3.667727 3.667727 4.219171 1.089869 0.000000 16 H 3.017123 2.427648 3.667727 1.089869 1.791523 17 H 2.427648 3.017123 3.667727 1.089869 1.791523 16 17 16 H 0.000000 17 H 1.791523 0.000000 Stoichiometry C4H12N(1+) Framework group TD[O(N),4C3(C),6SGD(H2)] Deg. of freedom 3 Full point group TD NOp 24 Largest Abelian subgroup D2 NOp 4 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.000000 2 6 0 0.871140 0.871140 0.871140 3 1 0 1.491702 1.491702 0.224904 4 1 0 0.224904 1.491702 1.491702 5 1 0 1.491702 0.224904 1.491702 6 6 0 -0.871140 -0.871140 0.871140 7 1 0 -1.491702 -0.224904 1.491702 8 1 0 -1.491702 -1.491702 0.224904 9 1 0 -0.224904 -1.491702 1.491702 10 6 0 -0.871140 0.871140 -0.871140 11 1 0 -0.224904 1.491702 -1.491702 12 1 0 -1.491702 0.224904 -1.491702 13 1 0 -1.491702 1.491702 -0.224904 14 6 0 0.871140 -0.871140 -0.871140 15 1 0 1.491702 -1.491702 -0.224904 16 1 0 0.224904 -1.491702 -1.491702 17 1 0 1.491702 -0.224904 -1.491702 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6304630 4.6304630 4.6304630 Standard basis: 6-31G(d,p) (6D, 7F) There are 36 symmetry adapted cartesian basis functions of A symmetry. There are 33 symmetry adapted cartesian basis functions of B1 symmetry. There are 33 symmetry adapted cartesian basis functions of B2 symmetry. There are 33 symmetry adapted cartesian basis functions of B3 symmetry. There are 36 symmetry adapted basis functions of A symmetry. There are 33 symmetry adapted basis functions of B1 symmetry. There are 33 symmetry adapted basis functions of B2 symmetry. There are 33 symmetry adapted basis functions of B3 symmetry. 135 basis functions, 224 primitive gaussians, 135 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 213.3547496164 Hartrees. NAtoms= 17 NActive= 17 NUniq= 3 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= 5.38D-03 NBF= 36 33 33 33 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 36 33 33 33 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sb1016\Desktop\yr2 lab inorganic\NR+\nr_optimization.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) (T2) (T2) (T2) (A1) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) Virtual (A1) (A1) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (E) (E) (E) (E) (A1) (A2) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (T2) (T2) (T2) (T2) (T1) (T2) (T2) (T1) (T2) (T2) (T2) (T1) (T1) (T2) (T1) (T2) (T1) (T2) (T2) (T2) (T1) (T2) (T2) (T2) (T1) (T2) (T2) (T1) (T2) (T2) (T2) (T2) (T1) (T2) (T2) (T1) (T2) (T2) (T2) (T1) (T1) (T2) (T1) (T2) (T1) (T2) (T2) (T2) (T1) (T2) (T2) (T2) (T1) (T2) (T2) (T1) (T2) (T2) (T2) (T2) (T1) (T2) (T2) (T1) (T2) (T2) (T2) (T1) (T1) (T2) (T1) (T2) (T1) (T2) (T2) (T2) (T1) (T2) (T2) (T2) (T1) (T2) (T2) (T1) 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=52778759. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -214.181119129 A.U. after 10 cycles NFock= 10 Conv=0.10D-07 -V/T= 2.0101 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 7 0.000000000 0.000000000 0.000000000 2 6 -0.001462472 -0.001462472 -0.001462472 3 1 0.000647600 0.000647600 0.001120542 4 1 0.001120542 0.000647600 0.000647600 5 1 0.000647600 0.001120542 0.000647600 6 6 0.001462472 0.001462472 -0.001462472 7 1 -0.000647600 -0.001120542 0.000647600 8 1 -0.000647600 -0.000647600 0.001120542 9 1 -0.001120542 -0.000647600 0.000647600 10 6 0.001462472 -0.001462472 0.001462472 11 1 -0.001120542 0.000647600 -0.000647600 12 1 -0.000647600 0.001120542 -0.000647600 13 1 -0.000647600 0.000647600 -0.001120542 14 6 -0.001462472 0.001462472 0.001462472 15 1 0.000647600 -0.000647600 -0.001120542 16 1 0.001120542 -0.000647600 -0.000647600 17 1 0.000647600 -0.001120542 -0.000647600 ------------------------------------------------------------------- Cartesian Forces: Max 0.001462472 RMS 0.000998023 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001651115 RMS 0.000899893 Search for a local minimum. Step number 2 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -5.55D-03 DEPred=-6.30D-03 R= 8.82D-01 TightC=F SS= 1.41D+00 RLast= 1.99D-01 DXNew= 5.0454D-01 5.9602D-01 Trust test= 8.82D-01 RLast= 1.99D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.04734 Eigenvalues --- 0.04734 0.04734 0.05919 0.05919 0.05919 Eigenvalues --- 0.05919 0.05919 0.05919 0.05919 0.05919 Eigenvalues --- 0.14384 0.14384 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.17413 0.28519 Eigenvalues --- 0.28519 0.28519 0.30323 0.36398 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 RFO step: Lambda=-2.41360345D-04 EMin= 2.30000000D-03 Quartic linear search produced a step of -0.07910. Iteration 1 RMS(Cart)= 0.00802311 RMS(Int)= 0.00002846 Iteration 2 RMS(Cart)= 0.00002521 RMS(Int)= 0.00001225 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001225 ClnCor: largest displacement from symmetrization is 1.12D-08 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85133 0.00165 0.00465 -0.00085 0.00381 2.85514 R2 2.85133 0.00165 0.00465 -0.00085 0.00381 2.85514 R3 2.85133 0.00165 0.00465 -0.00085 0.00381 2.85514 R4 2.85133 0.00165 0.00465 -0.00085 0.00381 2.85514 R5 2.05955 0.00007 -0.00297 0.00408 0.00111 2.06067 R6 2.05955 0.00007 -0.00297 0.00408 0.00111 2.06067 R7 2.05955 0.00007 -0.00297 0.00408 0.00111 2.06067 R8 2.05955 0.00007 -0.00297 0.00408 0.00111 2.06067 R9 2.05955 0.00007 -0.00297 0.00408 0.00111 2.06067 R10 2.05955 0.00007 -0.00297 0.00408 0.00111 2.06067 R11 2.05955 0.00007 -0.00297 0.00408 0.00111 2.06067 R12 2.05955 0.00007 -0.00297 0.00408 0.00111 2.06067 R13 2.05955 0.00007 -0.00297 0.00408 0.00111 2.06067 R14 2.05955 0.00007 -0.00297 0.00408 0.00111 2.06067 R15 2.05955 0.00007 -0.00297 0.00408 0.00111 2.06067 R16 2.05955 0.00007 -0.00297 0.00408 0.00111 2.06067 A1 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A2 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A3 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A4 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A5 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A6 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A7 1.89140 0.00155 0.00152 0.00682 0.00832 1.89972 A8 1.89140 0.00155 0.00152 0.00682 0.00832 1.89972 A9 1.89140 0.00155 0.00152 0.00682 0.00832 1.89972 A10 1.92947 -0.00149 -0.00149 -0.00653 -0.00805 1.92142 A11 1.92947 -0.00149 -0.00149 -0.00653 -0.00805 1.92142 A12 1.92947 -0.00149 -0.00149 -0.00653 -0.00805 1.92142 A13 1.89140 0.00155 0.00152 0.00682 0.00832 1.89972 A14 1.89140 0.00155 0.00152 0.00682 0.00832 1.89972 A15 1.89140 0.00155 0.00152 0.00682 0.00832 1.89972 A16 1.92947 -0.00149 -0.00149 -0.00653 -0.00805 1.92142 A17 1.92947 -0.00149 -0.00149 -0.00653 -0.00805 1.92142 A18 1.92947 -0.00149 -0.00149 -0.00653 -0.00805 1.92142 A19 1.89140 0.00155 0.00152 0.00682 0.00832 1.89972 A20 1.89140 0.00155 0.00152 0.00682 0.00832 1.89972 A21 1.89140 0.00155 0.00152 0.00682 0.00832 1.89972 A22 1.92947 -0.00149 -0.00149 -0.00653 -0.00805 1.92142 A23 1.92947 -0.00149 -0.00149 -0.00653 -0.00805 1.92142 A24 1.92947 -0.00149 -0.00149 -0.00653 -0.00805 1.92142 A25 1.89140 0.00155 0.00152 0.00682 0.00832 1.89972 A26 1.89140 0.00155 0.00152 0.00682 0.00832 1.89972 A27 1.89140 0.00155 0.00152 0.00682 0.00832 1.89972 A28 1.92947 -0.00149 -0.00149 -0.00653 -0.00805 1.92142 A29 1.92947 -0.00149 -0.00149 -0.00653 -0.00805 1.92142 A30 1.92947 -0.00149 -0.00149 -0.00653 -0.00805 1.92142 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D3 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D4 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D5 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D10 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D13 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D14 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D18 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D19 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D24 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D25 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D26 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 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 0.001651 0.000450 NO RMS Force 0.000900 0.000300 NO Maximum Displacement 0.015382 0.001800 NO RMS Displacement 0.008030 0.001200 NO Predicted change in Energy=-1.629019D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.000000 2 6 0 0.872304 0.872304 0.872304 3 1 0 1.496983 1.496983 0.233044 4 1 0 0.233044 1.496983 1.496983 5 1 0 1.496983 0.233044 1.496983 6 6 0 -0.872304 -0.872304 0.872304 7 1 0 -1.496983 -0.233044 1.496983 8 1 0 -1.496983 -1.496983 0.233044 9 1 0 -0.233044 -1.496983 1.496983 10 6 0 -0.872304 0.872304 -0.872304 11 1 0 -0.233044 1.496983 -1.496983 12 1 0 -1.496983 0.233044 -1.496983 13 1 0 -1.496983 1.496983 -0.233044 14 6 0 0.872304 -0.872304 -0.872304 15 1 0 1.496983 -1.496983 -0.233044 16 1 0 0.233044 -1.496983 -1.496983 17 1 0 1.496983 -0.233044 -1.496983 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.510874 0.000000 3 H 2.129842 1.090459 0.000000 4 H 2.129842 1.090459 1.787480 0.000000 5 H 2.129842 1.090459 1.787480 1.787480 0.000000 6 C 1.510874 2.467247 3.411113 2.688036 2.688036 7 H 2.129842 2.688036 3.681626 2.446628 3.030028 8 H 2.129842 3.411113 4.234107 3.681626 3.681626 9 H 2.129842 2.688036 3.681626 3.030028 2.446628 10 C 1.510874 2.467247 2.688036 2.688036 3.411113 11 H 2.129842 2.688036 2.446628 3.030028 3.681626 12 H 2.129842 3.411113 3.681626 3.681626 4.234107 13 H 2.129842 2.688036 3.030028 2.446628 3.681626 14 C 1.510874 2.467247 2.688036 3.411113 2.688036 15 H 2.129842 2.688036 3.030028 3.681626 2.446628 16 H 2.129842 3.411113 3.681626 4.234107 3.681626 17 H 2.129842 2.688036 2.446628 3.681626 3.030028 6 7 8 9 10 6 C 0.000000 7 H 1.090459 0.000000 8 H 1.090459 1.787480 0.000000 9 H 1.090459 1.787480 1.787480 0.000000 10 C 2.467247 2.688036 2.688036 3.411113 0.000000 11 H 3.411113 3.681626 3.681626 4.234107 1.090459 12 H 2.688036 3.030028 2.446628 3.681626 1.090459 13 H 2.688036 2.446628 3.030028 3.681626 1.090459 14 C 2.467247 3.411113 2.688036 2.688036 2.467247 15 H 2.688036 3.681626 3.030028 2.446628 3.411113 16 H 2.688036 3.681626 2.446628 3.030028 2.688036 17 H 3.411113 4.234107 3.681626 3.681626 2.688036 11 12 13 14 15 11 H 0.000000 12 H 1.787480 0.000000 13 H 1.787480 1.787480 0.000000 14 C 2.688036 2.688036 3.411113 0.000000 15 H 3.681626 3.681626 4.234107 1.090459 0.000000 16 H 3.030028 2.446628 3.681626 1.090459 1.787480 17 H 2.446628 3.030028 3.681626 1.090459 1.787480 16 17 16 H 0.000000 17 H 1.787480 0.000000 Stoichiometry C4H12N(1+) Framework group TD[O(N),4C3(C),6SGD(H2)] Deg. of freedom 3 Full point group TD NOp 24 Largest Abelian subgroup D2 NOp 4 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.000000 2 6 0 0.872304 0.872304 0.872304 3 1 0 1.496983 1.496983 0.233044 4 1 0 0.233044 1.496983 1.496983 5 1 0 1.496983 0.233044 1.496983 6 6 0 -0.872304 -0.872304 0.872304 7 1 0 -1.496983 -0.233044 1.496983 8 1 0 -1.496983 -1.496983 0.233044 9 1 0 -0.233044 -1.496983 1.496983 10 6 0 -0.872304 0.872304 -0.872304 11 1 0 -0.233044 1.496983 -1.496983 12 1 0 -1.496983 0.233044 -1.496983 13 1 0 -1.496983 1.496983 -0.233044 14 6 0 0.872304 -0.872304 -0.872304 15 1 0 1.496983 -1.496983 -0.233044 16 1 0 0.233044 -1.496983 -1.496983 17 1 0 1.496983 -0.233044 -1.496983 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6102182 4.6102182 4.6102182 Standard basis: 6-31G(d,p) (6D, 7F) There are 36 symmetry adapted cartesian basis functions of A symmetry. There are 33 symmetry adapted cartesian basis functions of B1 symmetry. There are 33 symmetry adapted cartesian basis functions of B2 symmetry. There are 33 symmetry adapted cartesian basis functions of B3 symmetry. There are 36 symmetry adapted basis functions of A symmetry. There are 33 symmetry adapted basis functions of B1 symmetry. There are 33 symmetry adapted basis functions of B2 symmetry. There are 33 symmetry adapted basis functions of B3 symmetry. 135 basis functions, 224 primitive gaussians, 135 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 212.9410004740 Hartrees. NAtoms= 17 NActive= 17 NUniq= 3 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= 5.46D-03 NBF= 36 33 33 33 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 36 33 33 33 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sb1016\Desktop\yr2 lab inorganic\NR+\nr_optimization.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) (T2) (T2) (T2) (A1) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) Virtual (A1) (A1) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (E) (E) (E) (E) (A1) (A2) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (T2) (T2) (T2) (T2) (T1) (T2) (T2) (T1) (T2) (T2) (T2) (T1) (T1) (T2) (T1) (T2) (T1) (T2) (T2) (T2) (T1) (T2) (T2) (T2) (T1) (T2) (T1) (T2) (T2) (T2) (T2) (T2) (T1) (T2) (T2) (T1) (T2) (T2) (T2) (T1) (T1) (T2) (T1) (T2) (T1) (T2) (T2) (T2) (T1) (T2) (T2) (T2) (T1) (T2) (T1) (T2) (T2) (T2) (T2) (T2) (T1) (T2) (T2) (T1) (T2) (T2) (T2) (T1) (T1) (T2) (T1) (T2) (T1) (T2) (T2) (T2) (T1) (T2) (T2) (T2) (T1) (T2) (T1) (T2) Keep R1 ints in memory in symmetry-blocked form, NReq=52778759. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -214.181278973 A.U. after 7 cycles NFock= 7 Conv=0.12D-08 -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 7 0.000000000 0.000000000 0.000000000 2 6 -0.000393946 -0.000393946 -0.000393946 3 1 -0.000101386 -0.000101386 0.000168762 4 1 0.000168762 -0.000101386 -0.000101386 5 1 -0.000101386 0.000168762 -0.000101386 6 6 0.000393946 0.000393946 -0.000393946 7 1 0.000101386 -0.000168762 -0.000101386 8 1 0.000101386 0.000101386 0.000168762 9 1 -0.000168762 0.000101386 -0.000101386 10 6 0.000393946 -0.000393946 0.000393946 11 1 -0.000168762 -0.000101386 0.000101386 12 1 0.000101386 0.000168762 0.000101386 13 1 0.000101386 -0.000101386 -0.000168762 14 6 -0.000393946 0.000393946 0.000393946 15 1 -0.000101386 0.000101386 -0.000168762 16 1 0.000168762 0.000101386 0.000101386 17 1 -0.000101386 -0.000168762 0.000101386 ------------------------------------------------------------------- Cartesian Forces: Max 0.000393946 RMS 0.000219214 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000741243 RMS 0.000185620 Search for a local minimum. Step number 3 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.60D-04 DEPred=-1.63D-04 R= 9.81D-01 TightC=F SS= 1.41D+00 RLast= 4.10D-02 DXNew= 8.4853D-01 1.2297D-01 Trust test= 9.81D-01 RLast= 4.10D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.04734 Eigenvalues --- 0.04734 0.04734 0.05831 0.05831 0.05831 Eigenvalues --- 0.05831 0.05831 0.05831 0.05831 0.05831 Eigenvalues --- 0.14384 0.14384 0.15111 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.28519 Eigenvalues --- 0.28519 0.28519 0.34538 0.37200 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-5.09795027D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.98968 0.01032 Iteration 1 RMS(Cart)= 0.00084128 RMS(Int)= 0.00000027 Iteration 2 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000009 ClnCor: largest displacement from symmetrization is 1.24D-08 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85514 -0.00074 -0.00004 -0.00244 -0.00248 2.85266 R2 2.85514 -0.00074 -0.00004 -0.00244 -0.00248 2.85266 R3 2.85514 -0.00074 -0.00004 -0.00244 -0.00248 2.85266 R4 2.85514 -0.00074 -0.00004 -0.00244 -0.00248 2.85266 R5 2.06067 -0.00022 -0.00001 -0.00050 -0.00051 2.06016 R6 2.06067 -0.00022 -0.00001 -0.00050 -0.00051 2.06016 R7 2.06067 -0.00022 -0.00001 -0.00050 -0.00051 2.06016 R8 2.06067 -0.00022 -0.00001 -0.00050 -0.00051 2.06016 R9 2.06067 -0.00022 -0.00001 -0.00050 -0.00051 2.06016 R10 2.06067 -0.00022 -0.00001 -0.00050 -0.00051 2.06016 R11 2.06067 -0.00022 -0.00001 -0.00050 -0.00051 2.06016 R12 2.06067 -0.00022 -0.00001 -0.00050 -0.00051 2.06016 R13 2.06067 -0.00022 -0.00001 -0.00050 -0.00051 2.06016 R14 2.06067 -0.00022 -0.00001 -0.00050 -0.00051 2.06016 R15 2.06067 -0.00022 -0.00001 -0.00050 -0.00051 2.06016 R16 2.06067 -0.00022 -0.00001 -0.00050 -0.00051 2.06016 A1 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A2 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A3 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A4 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A5 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A6 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A7 1.89972 0.00006 -0.00009 0.00072 0.00064 1.90035 A8 1.89972 0.00006 -0.00009 0.00072 0.00064 1.90035 A9 1.89972 0.00006 -0.00009 0.00072 0.00064 1.90035 A10 1.92142 -0.00005 0.00008 -0.00070 -0.00062 1.92080 A11 1.92142 -0.00005 0.00008 -0.00070 -0.00062 1.92080 A12 1.92142 -0.00005 0.00008 -0.00070 -0.00062 1.92080 A13 1.89972 0.00006 -0.00009 0.00072 0.00064 1.90035 A14 1.89972 0.00006 -0.00009 0.00072 0.00064 1.90035 A15 1.89972 0.00006 -0.00009 0.00072 0.00064 1.90035 A16 1.92142 -0.00005 0.00008 -0.00070 -0.00062 1.92080 A17 1.92142 -0.00005 0.00008 -0.00070 -0.00062 1.92080 A18 1.92142 -0.00005 0.00008 -0.00070 -0.00062 1.92080 A19 1.89972 0.00006 -0.00009 0.00072 0.00064 1.90035 A20 1.89972 0.00006 -0.00009 0.00072 0.00064 1.90035 A21 1.89972 0.00006 -0.00009 0.00072 0.00064 1.90035 A22 1.92142 -0.00005 0.00008 -0.00070 -0.00062 1.92080 A23 1.92142 -0.00005 0.00008 -0.00070 -0.00062 1.92080 A24 1.92142 -0.00005 0.00008 -0.00070 -0.00062 1.92080 A25 1.89972 0.00006 -0.00009 0.00072 0.00064 1.90035 A26 1.89972 0.00006 -0.00009 0.00072 0.00064 1.90035 A27 1.89972 0.00006 -0.00009 0.00072 0.00064 1.90035 A28 1.92142 -0.00005 0.00008 -0.00070 -0.00062 1.92080 A29 1.92142 -0.00005 0.00008 -0.00070 -0.00062 1.92080 A30 1.92142 -0.00005 0.00008 -0.00070 -0.00062 1.92080 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D3 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D4 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D5 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D10 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D13 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D14 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D18 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D19 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D24 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D25 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D26 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 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 0.000741 0.000450 NO RMS Force 0.000186 0.000300 YES Maximum Displacement 0.001431 0.001800 YES RMS Displacement 0.000842 0.001200 YES Predicted change in Energy=-4.746618D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.000000 2 6 0 0.871546 0.871546 0.871546 3 1 0 1.496358 1.496358 0.233006 4 1 0 0.233006 1.496358 1.496358 5 1 0 1.496358 0.233006 1.496358 6 6 0 -0.871546 -0.871546 0.871546 7 1 0 -1.496358 -0.233006 1.496358 8 1 0 -1.496358 -1.496358 0.233006 9 1 0 -0.233006 -1.496358 1.496358 10 6 0 -0.871546 0.871546 -0.871546 11 1 0 -0.233006 1.496358 -1.496358 12 1 0 -1.496358 0.233006 -1.496358 13 1 0 -1.496358 1.496358 -0.233006 14 6 0 0.871546 -0.871546 -0.871546 15 1 0 1.496358 -1.496358 -0.233006 16 1 0 0.233006 -1.496358 -1.496358 17 1 0 1.496358 -0.233006 -1.496358 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.509563 0.000000 3 H 2.128960 1.090190 0.000000 4 H 2.128960 1.090190 1.786650 0.000000 5 H 2.128960 1.090190 1.786650 1.786650 0.000000 6 C 1.509563 2.465105 3.409058 2.686522 2.686522 7 H 2.128960 2.686522 3.680097 2.445691 3.028782 8 H 2.128960 3.409058 4.232341 3.680097 3.680097 9 H 2.128960 2.686522 3.680097 3.028782 2.445691 10 C 1.509563 2.465105 2.686522 2.686522 3.409058 11 H 2.128960 2.686522 2.445691 3.028782 3.680097 12 H 2.128960 3.409058 3.680097 3.680097 4.232341 13 H 2.128960 2.686522 3.028782 2.445691 3.680097 14 C 1.509563 2.465105 2.686522 3.409058 2.686522 15 H 2.128960 2.686522 3.028782 3.680097 2.445691 16 H 2.128960 3.409058 3.680097 4.232341 3.680097 17 H 2.128960 2.686522 2.445691 3.680097 3.028782 6 7 8 9 10 6 C 0.000000 7 H 1.090190 0.000000 8 H 1.090190 1.786650 0.000000 9 H 1.090190 1.786650 1.786650 0.000000 10 C 2.465105 2.686522 2.686522 3.409058 0.000000 11 H 3.409058 3.680097 3.680097 4.232341 1.090190 12 H 2.686522 3.028782 2.445691 3.680097 1.090190 13 H 2.686522 2.445691 3.028782 3.680097 1.090190 14 C 2.465105 3.409058 2.686522 2.686522 2.465105 15 H 2.686522 3.680097 3.028782 2.445691 3.409058 16 H 2.686522 3.680097 2.445691 3.028782 2.686522 17 H 3.409058 4.232341 3.680097 3.680097 2.686522 11 12 13 14 15 11 H 0.000000 12 H 1.786650 0.000000 13 H 1.786650 1.786650 0.000000 14 C 2.686522 2.686522 3.409058 0.000000 15 H 3.680097 3.680097 4.232341 1.090190 0.000000 16 H 3.028782 2.445691 3.680097 1.090190 1.786650 17 H 2.445691 3.028782 3.680097 1.090190 1.786650 16 17 16 H 0.000000 17 H 1.786650 0.000000 Stoichiometry C4H12N(1+) Framework group TD[O(N),4C3(C),6SGD(H2)] Deg. of freedom 3 Full point group TD NOp 24 Largest Abelian subgroup D2 NOp 4 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.000000 2 6 0 0.871546 0.871546 0.871546 3 1 0 1.496358 1.496358 0.233006 4 1 0 0.233006 1.496358 1.496358 5 1 0 1.496358 0.233006 1.496358 6 6 0 -0.871546 -0.871546 0.871546 7 1 0 -1.496358 -0.233006 1.496358 8 1 0 -1.496358 -1.496358 0.233006 9 1 0 -0.233006 -1.496358 1.496358 10 6 0 -0.871546 0.871546 -0.871546 11 1 0 -0.233006 1.496358 -1.496358 12 1 0 -1.496358 0.233006 -1.496358 13 1 0 -1.496358 1.496358 -0.233006 14 6 0 0.871546 -0.871546 -0.871546 15 1 0 1.496358 -1.496358 -0.233006 16 1 0 0.233006 -1.496358 -1.496358 17 1 0 1.496358 -0.233006 -1.496358 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6168336 4.6168336 4.6168336 Standard basis: 6-31G(d,p) (6D, 7F) There are 36 symmetry adapted cartesian basis functions of A symmetry. There are 33 symmetry adapted cartesian basis functions of B1 symmetry. There are 33 symmetry adapted cartesian basis functions of B2 symmetry. There are 33 symmetry adapted cartesian basis functions of B3 symmetry. There are 36 symmetry adapted basis functions of A symmetry. There are 33 symmetry adapted basis functions of B1 symmetry. There are 33 symmetry adapted basis functions of B2 symmetry. There are 33 symmetry adapted basis functions of B3 symmetry. 135 basis functions, 224 primitive gaussians, 135 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 213.0776390448 Hartrees. NAtoms= 17 NActive= 17 NUniq= 3 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= 5.45D-03 NBF= 36 33 33 33 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 36 33 33 33 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sb1016\Desktop\yr2 lab inorganic\NR+\nr_optimization.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) (T2) (T2) (T2) (A1) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) Virtual (A1) (A1) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (E) (E) (E) (E) (A1) (A2) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (T2) (T2) (T2) (T2) (T1) (T2) (T2) (T1) (T2) (T2) (T2) (T1) (T1) (T2) (T1) (T2) (T1) (T2) (T2) (T2) (T1) (T2) (T2) (T2) (T1) (T2) (T1) (T2) (T2) (T2) (T2) (T2) (T1) (T2) (T2) (T1) (T2) (T2) (T2) (T1) (T1) (T2) (T1) (T2) (T1) (T2) (T2) (T2) (T1) (T2) (T2) (T2) (T1) (T2) (T1) (T2) (T2) (T2) (T2) (T2) (T1) (T2) (T2) (T1) (T2) (T2) (T2) (T1) (T1) (T2) (T1) (T2) (T1) (T2) (T2) (T2) (T1) (T2) (T2) (T2) (T1) (T2) (T1) (T2) Keep R1 ints in memory in symmetry-blocked form, NReq=52778759. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -214.181284164 A.U. after 6 cycles NFock= 6 Conv=0.45D-08 -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 7 0.000000000 0.000000000 0.000000000 2 6 -0.000038808 -0.000038808 -0.000038808 3 1 -0.000008066 -0.000008066 0.000016258 4 1 0.000016258 -0.000008066 -0.000008066 5 1 -0.000008066 0.000016258 -0.000008066 6 6 0.000038808 0.000038808 -0.000038808 7 1 0.000008066 -0.000016258 -0.000008066 8 1 0.000008066 0.000008066 0.000016258 9 1 -0.000016258 0.000008066 -0.000008066 10 6 0.000038808 -0.000038808 0.000038808 11 1 -0.000016258 -0.000008066 0.000008066 12 1 0.000008066 0.000016258 0.000008066 13 1 0.000008066 -0.000008066 -0.000016258 14 6 -0.000038808 0.000038808 0.000038808 15 1 -0.000008066 0.000008066 -0.000016258 16 1 0.000016258 0.000008066 0.000008066 17 1 -0.000008066 -0.000016258 0.000008066 ------------------------------------------------------------------- Cartesian Forces: Max 0.000038808 RMS 0.000021147 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000067000 RMS 0.000016850 Search for a local minimum. Step number 4 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -5.19D-06 DEPred=-4.75D-06 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 6.10D-03 DXNew= 8.4853D-01 1.8292D-02 Trust test= 1.09D+00 RLast= 6.10D-03 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.04734 Eigenvalues --- 0.04734 0.04734 0.05824 0.05824 0.05824 Eigenvalues --- 0.05824 0.05824 0.05824 0.05824 0.05824 Eigenvalues --- 0.14384 0.14384 0.14584 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.28519 Eigenvalues --- 0.28519 0.28519 0.33140 0.36937 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-4.48835911D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.10281 -0.10156 -0.00125 Iteration 1 RMS(Cart)= 0.00008101 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000004 ClnCor: largest displacement from symmetrization is 1.70D-08 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85266 -0.00007 -0.00025 0.00000 -0.00025 2.85241 R2 2.85266 -0.00007 -0.00025 0.00000 -0.00025 2.85241 R3 2.85266 -0.00007 -0.00025 0.00000 -0.00025 2.85241 R4 2.85266 -0.00007 -0.00025 0.00000 -0.00025 2.85241 R5 2.06016 -0.00002 -0.00005 0.00000 -0.00005 2.06011 R6 2.06016 -0.00002 -0.00005 0.00000 -0.00005 2.06011 R7 2.06016 -0.00002 -0.00005 0.00000 -0.00005 2.06011 R8 2.06016 -0.00002 -0.00005 0.00000 -0.00005 2.06011 R9 2.06016 -0.00002 -0.00005 0.00000 -0.00005 2.06011 R10 2.06016 -0.00002 -0.00005 0.00000 -0.00005 2.06011 R11 2.06016 -0.00002 -0.00005 0.00000 -0.00005 2.06011 R12 2.06016 -0.00002 -0.00005 0.00000 -0.00005 2.06011 R13 2.06016 -0.00002 -0.00005 0.00000 -0.00005 2.06011 R14 2.06016 -0.00002 -0.00005 0.00000 -0.00005 2.06011 R15 2.06016 -0.00002 -0.00005 0.00000 -0.00005 2.06011 R16 2.06016 -0.00002 -0.00005 0.00000 -0.00005 2.06011 A1 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A2 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A3 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A4 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A5 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A6 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A7 1.90035 0.00001 0.00008 0.00000 0.00008 1.90043 A8 1.90035 0.00001 0.00008 0.00000 0.00008 1.90043 A9 1.90035 0.00001 0.00008 0.00000 0.00008 1.90043 A10 1.92080 -0.00001 -0.00007 0.00000 -0.00007 1.92073 A11 1.92080 -0.00001 -0.00007 0.00000 -0.00007 1.92073 A12 1.92080 -0.00001 -0.00007 0.00000 -0.00007 1.92073 A13 1.90035 0.00001 0.00008 0.00000 0.00008 1.90043 A14 1.90035 0.00001 0.00008 0.00000 0.00008 1.90043 A15 1.90035 0.00001 0.00008 0.00000 0.00008 1.90043 A16 1.92080 -0.00001 -0.00007 0.00000 -0.00007 1.92073 A17 1.92080 -0.00001 -0.00007 0.00000 -0.00007 1.92073 A18 1.92080 -0.00001 -0.00007 0.00000 -0.00007 1.92073 A19 1.90035 0.00001 0.00008 0.00000 0.00008 1.90043 A20 1.90035 0.00001 0.00008 0.00000 0.00008 1.90043 A21 1.90035 0.00001 0.00008 0.00000 0.00008 1.90043 A22 1.92080 -0.00001 -0.00007 0.00000 -0.00007 1.92073 A23 1.92080 -0.00001 -0.00007 0.00000 -0.00007 1.92073 A24 1.92080 -0.00001 -0.00007 0.00000 -0.00007 1.92073 A25 1.90035 0.00001 0.00008 0.00000 0.00008 1.90043 A26 1.90035 0.00001 0.00008 0.00000 0.00008 1.90043 A27 1.90035 0.00001 0.00008 0.00000 0.00008 1.90043 A28 1.92080 -0.00001 -0.00007 0.00000 -0.00007 1.92073 A29 1.92080 -0.00001 -0.00007 0.00000 -0.00007 1.92073 A30 1.92080 -0.00001 -0.00007 0.00000 -0.00007 1.92073 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D3 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D4 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D5 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D10 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D13 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D14 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D18 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D19 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D24 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D25 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D26 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 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 0.000067 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.000146 0.001800 YES RMS Displacement 0.000081 0.001200 YES Predicted change in Energy=-4.535527D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5096 -DE/DX = -0.0001 ! ! R2 R(1,6) 1.5096 -DE/DX = -0.0001 ! ! R3 R(1,10) 1.5096 -DE/DX = -0.0001 ! ! R4 R(1,14) 1.5096 -DE/DX = -0.0001 ! ! R5 R(2,3) 1.0902 -DE/DX = 0.0 ! ! R6 R(2,4) 1.0902 -DE/DX = 0.0 ! ! R7 R(2,5) 1.0902 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0902 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0902 -DE/DX = 0.0 ! ! R10 R(6,9) 1.0902 -DE/DX = 0.0 ! ! R11 R(10,11) 1.0902 -DE/DX = 0.0 ! ! R12 R(10,12) 1.0902 -DE/DX = 0.0 ! ! R13 R(10,13) 1.0902 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0902 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0902 -DE/DX = 0.0 ! ! R16 R(14,17) 1.0902 -DE/DX = 0.0 ! ! A1 A(2,1,6) 109.4712 -DE/DX = 0.0 ! ! A2 A(2,1,10) 109.4712 -DE/DX = 0.0 ! ! A3 A(2,1,14) 109.4712 -DE/DX = 0.0 ! ! A4 A(6,1,10) 109.4712 -DE/DX = 0.0 ! ! A5 A(6,1,14) 109.4712 -DE/DX = 0.0 ! ! A6 A(10,1,14) 109.4712 -DE/DX = 0.0 ! ! A7 A(1,2,3) 108.8821 -DE/DX = 0.0 ! ! A8 A(1,2,4) 108.8821 -DE/DX = 0.0 ! ! A9 A(1,2,5) 108.8821 -DE/DX = 0.0 ! ! A10 A(3,2,4) 110.0538 -DE/DX = 0.0 ! ! A11 A(3,2,5) 110.0538 -DE/DX = 0.0 ! ! A12 A(4,2,5) 110.0538 -DE/DX = 0.0 ! ! A13 A(1,6,7) 108.8821 -DE/DX = 0.0 ! ! A14 A(1,6,8) 108.8821 -DE/DX = 0.0 ! ! A15 A(1,6,9) 108.8821 -DE/DX = 0.0 ! ! A16 A(7,6,8) 110.0538 -DE/DX = 0.0 ! ! A17 A(7,6,9) 110.0538 -DE/DX = 0.0 ! ! A18 A(8,6,9) 110.0538 -DE/DX = 0.0 ! ! A19 A(1,10,11) 108.8821 -DE/DX = 0.0 ! ! A20 A(1,10,12) 108.8821 -DE/DX = 0.0 ! ! A21 A(1,10,13) 108.8821 -DE/DX = 0.0 ! ! A22 A(11,10,12) 110.0538 -DE/DX = 0.0 ! ! A23 A(11,10,13) 110.0538 -DE/DX = 0.0 ! ! A24 A(12,10,13) 110.0538 -DE/DX = 0.0 ! ! A25 A(1,14,15) 108.8821 -DE/DX = 0.0 ! ! A26 A(1,14,16) 108.8821 -DE/DX = 0.0 ! ! A27 A(1,14,17) 108.8821 -DE/DX = 0.0 ! ! A28 A(15,14,16) 110.0538 -DE/DX = 0.0 ! ! A29 A(15,14,17) 110.0538 -DE/DX = 0.0 ! ! A30 A(16,14,17) 110.0538 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) -60.0 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) 60.0 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) -60.0 -DE/DX = 0.0 ! ! D5 D(10,1,2,4) 60.0 -DE/DX = 0.0 ! ! D6 D(10,1,2,5) 180.0 -DE/DX = 0.0 ! ! D7 D(14,1,2,3) 60.0 -DE/DX = 0.0 ! ! D8 D(14,1,2,4) 180.0 -DE/DX = 0.0 ! ! D9 D(14,1,2,5) -60.0 -DE/DX = 0.0 ! ! D10 D(2,1,6,7) 60.0 -DE/DX = 0.0 ! ! D11 D(2,1,6,8) 180.0 -DE/DX = 0.0 ! ! D12 D(2,1,6,9) -60.0 -DE/DX = 0.0 ! ! D13 D(10,1,6,7) -60.0 -DE/DX = 0.0 ! ! D14 D(10,1,6,8) 60.0 -DE/DX = 0.0 ! ! D15 D(10,1,6,9) 180.0 -DE/DX = 0.0 ! ! D16 D(14,1,6,7) 180.0 -DE/DX = 0.0 ! ! D17 D(14,1,6,8) -60.0 -DE/DX = 0.0 ! ! D18 D(14,1,6,9) 60.0 -DE/DX = 0.0 ! ! D19 D(2,1,10,11) 60.0 -DE/DX = 0.0 ! ! D20 D(2,1,10,12) 180.0 -DE/DX = 0.0 ! ! D21 D(2,1,10,13) -60.0 -DE/DX = 0.0 ! ! D22 D(6,1,10,11) 180.0 -DE/DX = 0.0 ! ! D23 D(6,1,10,12) -60.0 -DE/DX = 0.0 ! ! D24 D(6,1,10,13) 60.0 -DE/DX = 0.0 ! ! D25 D(14,1,10,11) -60.0 -DE/DX = 0.0 ! ! D26 D(14,1,10,12) 60.0 -DE/DX = 0.0 ! ! D27 D(14,1,10,13) 180.0 -DE/DX = 0.0 ! ! D28 D(2,1,14,15) 60.0 -DE/DX = 0.0 ! ! D29 D(2,1,14,16) 180.0 -DE/DX = 0.0 ! ! D30 D(2,1,14,17) -60.0 -DE/DX = 0.0 ! ! D31 D(6,1,14,15) -60.0 -DE/DX = 0.0 ! ! D32 D(6,1,14,16) 60.0 -DE/DX = 0.0 ! ! D33 D(6,1,14,17) 180.0 -DE/DX = 0.0 ! ! D34 D(10,1,14,15) 180.0 -DE/DX = 0.0 ! ! D35 D(10,1,14,16) -60.0 -DE/DX = 0.0 ! ! D36 D(10,1,14,17) 60.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.000000 2 6 0 0.871546 0.871546 0.871546 3 1 0 1.496358 1.496358 0.233006 4 1 0 0.233006 1.496358 1.496358 5 1 0 1.496358 0.233006 1.496358 6 6 0 -0.871546 -0.871546 0.871546 7 1 0 -1.496358 -0.233006 1.496358 8 1 0 -1.496358 -1.496358 0.233006 9 1 0 -0.233006 -1.496358 1.496358 10 6 0 -0.871546 0.871546 -0.871546 11 1 0 -0.233006 1.496358 -1.496358 12 1 0 -1.496358 0.233006 -1.496358 13 1 0 -1.496358 1.496358 -0.233006 14 6 0 0.871546 -0.871546 -0.871546 15 1 0 1.496358 -1.496358 -0.233006 16 1 0 0.233006 -1.496358 -1.496358 17 1 0 1.496358 -0.233006 -1.496358 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.509563 0.000000 3 H 2.128960 1.090190 0.000000 4 H 2.128960 1.090190 1.786650 0.000000 5 H 2.128960 1.090190 1.786650 1.786650 0.000000 6 C 1.509563 2.465105 3.409058 2.686522 2.686522 7 H 2.128960 2.686522 3.680097 2.445691 3.028782 8 H 2.128960 3.409058 4.232341 3.680097 3.680097 9 H 2.128960 2.686522 3.680097 3.028782 2.445691 10 C 1.509563 2.465105 2.686522 2.686522 3.409058 11 H 2.128960 2.686522 2.445691 3.028782 3.680097 12 H 2.128960 3.409058 3.680097 3.680097 4.232341 13 H 2.128960 2.686522 3.028782 2.445691 3.680097 14 C 1.509563 2.465105 2.686522 3.409058 2.686522 15 H 2.128960 2.686522 3.028782 3.680097 2.445691 16 H 2.128960 3.409058 3.680097 4.232341 3.680097 17 H 2.128960 2.686522 2.445691 3.680097 3.028782 6 7 8 9 10 6 C 0.000000 7 H 1.090190 0.000000 8 H 1.090190 1.786650 0.000000 9 H 1.090190 1.786650 1.786650 0.000000 10 C 2.465105 2.686522 2.686522 3.409058 0.000000 11 H 3.409058 3.680097 3.680097 4.232341 1.090190 12 H 2.686522 3.028782 2.445691 3.680097 1.090190 13 H 2.686522 2.445691 3.028782 3.680097 1.090190 14 C 2.465105 3.409058 2.686522 2.686522 2.465105 15 H 2.686522 3.680097 3.028782 2.445691 3.409058 16 H 2.686522 3.680097 2.445691 3.028782 2.686522 17 H 3.409058 4.232341 3.680097 3.680097 2.686522 11 12 13 14 15 11 H 0.000000 12 H 1.786650 0.000000 13 H 1.786650 1.786650 0.000000 14 C 2.686522 2.686522 3.409058 0.000000 15 H 3.680097 3.680097 4.232341 1.090190 0.000000 16 H 3.028782 2.445691 3.680097 1.090190 1.786650 17 H 2.445691 3.028782 3.680097 1.090190 1.786650 16 17 16 H 0.000000 17 H 1.786650 0.000000 Stoichiometry C4H12N(1+) Framework group TD[O(N),4C3(C),6SGD(H2)] Deg. of freedom 3 Full point group TD NOp 24 Largest Abelian subgroup D2 NOp 4 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.000000 2 6 0 0.871546 0.871546 0.871546 3 1 0 1.496358 1.496358 0.233006 4 1 0 0.233006 1.496358 1.496358 5 1 0 1.496358 0.233006 1.496358 6 6 0 -0.871546 -0.871546 0.871546 7 1 0 -1.496358 -0.233006 1.496358 8 1 0 -1.496358 -1.496358 0.233006 9 1 0 -0.233006 -1.496358 1.496358 10 6 0 -0.871546 0.871546 -0.871546 11 1 0 -0.233006 1.496358 -1.496358 12 1 0 -1.496358 0.233006 -1.496358 13 1 0 -1.496358 1.496358 -0.233006 14 6 0 0.871546 -0.871546 -0.871546 15 1 0 1.496358 -1.496358 -0.233006 16 1 0 0.233006 -1.496358 -1.496358 17 1 0 1.496358 -0.233006 -1.496358 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6168336 4.6168336 4.6168336 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (T2) (T2) (T2) (A1) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) Virtual (A1) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T1) (T1) (T1) (T1) (T1) (A1) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (A2) (T2) (T2) (T2) (A1) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (A1) (T2) (T2) (T2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -14.64878 -10.41436 -10.41436 -10.41436 -10.41434 Alpha occ. eigenvalues -- -1.19636 -0.92552 -0.92552 -0.92552 -0.80743 Alpha occ. eigenvalues -- -0.69891 -0.69891 -0.69891 -0.62246 -0.62246 Alpha occ. eigenvalues -- -0.58035 -0.58035 -0.58035 -0.57932 -0.57932 Alpha occ. eigenvalues -- -0.57932 Alpha virt. eigenvalues -- -0.13305 -0.06866 -0.06664 -0.06664 -0.06664 Alpha virt. eigenvalues -- -0.02633 -0.02633 -0.02633 -0.01160 -0.01160 Alpha virt. eigenvalues -- -0.00429 -0.00429 -0.00429 0.03886 0.03886 Alpha virt. eigenvalues -- 0.03886 0.29164 0.29164 0.29164 0.29679 Alpha virt. eigenvalues -- 0.29679 0.37125 0.44839 0.44839 0.44839 Alpha virt. eigenvalues -- 0.54824 0.54824 0.54824 0.62477 0.62477 Alpha virt. eigenvalues -- 0.62477 0.67851 0.67851 0.67851 0.67959 Alpha virt. eigenvalues -- 0.72999 0.73116 0.73116 0.73116 0.73827 Alpha virt. eigenvalues -- 0.73827 0.77915 0.77915 0.77915 1.03590 Alpha virt. eigenvalues -- 1.03590 1.27491 1.27491 1.27491 1.30284 Alpha virt. eigenvalues -- 1.30284 1.30284 1.58810 1.61871 1.61871 Alpha virt. eigenvalues -- 1.61871 1.63909 1.63909 1.69273 1.69273 Alpha virt. eigenvalues -- 1.69273 1.82221 1.82221 1.82221 1.83656 Alpha virt. eigenvalues -- 1.86845 1.86845 1.86845 1.90598 1.91310 Alpha virt. eigenvalues -- 1.91310 1.91310 1.92349 1.92349 2.10500 Alpha virt. eigenvalues -- 2.10500 2.10500 2.21824 2.21824 2.21824 Alpha virt. eigenvalues -- 2.40722 2.40722 2.44136 2.44136 2.44136 Alpha virt. eigenvalues -- 2.47214 2.47826 2.47826 2.47826 2.66401 Alpha virt. eigenvalues -- 2.66401 2.66401 2.71255 2.71255 2.75259 Alpha virt. eigenvalues -- 2.75259 2.75259 2.95979 3.03759 3.03759 Alpha virt. eigenvalues -- 3.03759 3.20517 3.20517 3.20517 3.23322 Alpha virt. eigenvalues -- 3.23322 3.23322 3.32433 3.32433 3.96302 Alpha virt. eigenvalues -- 4.31121 4.33170 4.33170 4.33170 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.780791 0.240630 -0.028842 -0.028842 -0.028842 0.240630 2 C 0.240630 4.928632 0.390117 0.390117 0.390117 -0.045902 3 H -0.028842 0.390117 0.499903 -0.023033 -0.023033 0.003861 4 H -0.028842 0.390117 -0.023033 0.499903 -0.023033 -0.002989 5 H -0.028842 0.390117 -0.023033 -0.023033 0.499903 -0.002989 6 C 0.240630 -0.045902 0.003861 -0.002989 -0.002989 4.928632 7 H -0.028842 -0.002989 0.000010 0.003156 -0.000389 0.390117 8 H -0.028842 0.003861 -0.000192 0.000010 0.000010 0.390117 9 H -0.028842 -0.002989 0.000010 -0.000389 0.003156 0.390117 10 C 0.240630 -0.045902 -0.002989 -0.002989 0.003861 -0.045902 11 H -0.028842 -0.002989 0.003156 -0.000389 0.000010 0.003861 12 H -0.028842 0.003861 0.000010 0.000010 -0.000192 -0.002989 13 H -0.028842 -0.002989 -0.000389 0.003156 0.000010 -0.002989 14 C 0.240630 -0.045902 -0.002989 0.003861 -0.002989 -0.045902 15 H -0.028842 -0.002989 -0.000389 0.000010 0.003156 -0.002989 16 H -0.028842 0.003861 0.000010 -0.000192 0.000010 -0.002989 17 H -0.028842 -0.002989 0.003156 0.000010 -0.000389 0.003861 7 8 9 10 11 12 1 N -0.028842 -0.028842 -0.028842 0.240630 -0.028842 -0.028842 2 C -0.002989 0.003861 -0.002989 -0.045902 -0.002989 0.003861 3 H 0.000010 -0.000192 0.000010 -0.002989 0.003156 0.000010 4 H 0.003156 0.000010 -0.000389 -0.002989 -0.000389 0.000010 5 H -0.000389 0.000010 0.003156 0.003861 0.000010 -0.000192 6 C 0.390117 0.390117 0.390117 -0.045902 0.003861 -0.002989 7 H 0.499903 -0.023033 -0.023033 -0.002989 0.000010 -0.000389 8 H -0.023033 0.499903 -0.023033 -0.002989 0.000010 0.003156 9 H -0.023033 -0.023033 0.499903 0.003861 -0.000192 0.000010 10 C -0.002989 -0.002989 0.003861 4.928632 0.390117 0.390117 11 H 0.000010 0.000010 -0.000192 0.390117 0.499903 -0.023033 12 H -0.000389 0.003156 0.000010 0.390117 -0.023033 0.499903 13 H 0.003156 -0.000389 0.000010 0.390117 -0.023033 -0.023033 14 C 0.003861 -0.002989 -0.002989 -0.045902 -0.002989 -0.002989 15 H 0.000010 -0.000389 0.003156 0.003861 0.000010 0.000010 16 H 0.000010 0.003156 -0.000389 -0.002989 -0.000389 0.003156 17 H -0.000192 0.000010 0.000010 -0.002989 0.003156 -0.000389 13 14 15 16 17 1 N -0.028842 0.240630 -0.028842 -0.028842 -0.028842 2 C -0.002989 -0.045902 -0.002989 0.003861 -0.002989 3 H -0.000389 -0.002989 -0.000389 0.000010 0.003156 4 H 0.003156 0.003861 0.000010 -0.000192 0.000010 5 H 0.000010 -0.002989 0.003156 0.000010 -0.000389 6 C -0.002989 -0.045902 -0.002989 -0.002989 0.003861 7 H 0.003156 0.003861 0.000010 0.000010 -0.000192 8 H -0.000389 -0.002989 -0.000389 0.003156 0.000010 9 H 0.000010 -0.002989 0.003156 -0.000389 0.000010 10 C 0.390117 -0.045902 0.003861 -0.002989 -0.002989 11 H -0.023033 -0.002989 0.000010 -0.000389 0.003156 12 H -0.023033 -0.002989 0.000010 0.003156 -0.000389 13 H 0.499903 0.003861 -0.000192 0.000010 0.000010 14 C 0.003861 4.928632 0.390117 0.390117 0.390117 15 H -0.000192 0.390117 0.499903 -0.023033 -0.023033 16 H 0.000010 0.390117 -0.023033 0.499903 -0.023033 17 H 0.000010 0.390117 -0.023033 -0.023033 0.499903 Mulliken charges: 1 1 N -0.397214 2 C -0.195557 3 H 0.181620 4 H 0.181620 5 H 0.181620 6 C -0.195557 7 H 0.181620 8 H 0.181620 9 H 0.181620 10 C -0.195557 11 H 0.181620 12 H 0.181620 13 H 0.181620 14 C -0.195557 15 H 0.181620 16 H 0.181620 17 H 0.181620 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.397214 2 C 0.349304 6 C 0.349304 10 C 0.349304 14 C 0.349304 Electronic spatial extent (au): = 447.1622 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= -25.8378 YY= -25.8378 ZZ= -25.8378 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0000 YY= 0.0000 ZZ= 0.0000 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.9835 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -181.1136 YYYY= -181.1136 ZZZZ= -181.1136 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -53.9905 XXZZ= -53.9905 YYZZ= -53.9905 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.130776390448D+02 E-N=-9.116156852089D+02 KE= 2.120108954926D+02 Symmetry A KE= 8.621757025742D+01 Symmetry B1 KE= 4.193110841172D+01 Symmetry B2 KE= 4.193110841172D+01 Symmetry B3 KE= 4.193110841172D+01 1|1| IMPERIAL COLLEGE-CHWS-115|FOpt|RB3LYP|6-31G(d,p)|C4H12N1(1+)|SB10 16|24-May-2018|0||# opt b3lyp/6-31g(d,p) geom=connectivity integral=gr id=ultrafine||NR+_optimization||1,1|N,0.,0.,0.|C,0.8715463632,0.871546 3632,0.8715463632|H,1.4963583665,1.4963583665,0.2330063309|H,0.2330063 309,1.4963583665,1.4963583665|H,1.4963583665,0.2330063309,1.4963583665 |C,-0.8715463632,-0.8715463632,0.8715463632|H,-1.4963583665,-0.2330063 309,1.4963583665|H,-1.4963583665,-1.4963583665,0.2330063309|H,-0.23300 63309,-1.4963583665,1.4963583665|C,-0.8715463632,0.8715463632,-0.87154 63632|H,-0.2330063309,1.4963583665,-1.4963583665|H,-1.4963583665,0.233 0063309,-1.4963583665|H,-1.4963583665,1.4963583665,-0.2330063309|C,0.8 715463632,-0.8715463632,-0.8715463632|H,1.4963583665,-1.4963583665,-0. 2330063309|H,0.2330063309,-1.4963583665,-1.4963583665|H,1.4963583665,- 0.2330063309,-1.4963583665||Version=EM64W-G09RevD.01|State=1-A1|HF=-21 4.1812842|RMSD=4.497e-009|RMSF=2.115e-005|Dipole=0.,0.,0.|Quadrupole=0 .,0.,0.,0.,0.,0.|PG=TD [O(N1),4C3(C1),6SGD(H2)]||@ LAWS OF PROGRAMMING DEFINITION: A WORKING PROGRAM IS ONE THAT HAS ONLY UNOBSERVED BUGS. Job cpu time: 0 days 0 hours 1 minutes 47.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu May 24 14:57:12 2018.