Entering Link 1 = C:\G09W\l1.exe PID= 1780. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, 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 C.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, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 21-Nov-2012 ****************************************** %chk=\\ic.ac.uk\homes\ll4010\Courses\Year 3\Labs\Computational\3rdyearlab\Projec t\[N(CH3)3(CH2OH)]+\[N(CH3)3(CHOH)]+_OPT2.chk ----------------------------------------- # opt b3lyp/6-31+g(d,p) geom=connectivity ----------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=111,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=111,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(-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)3(CH2OH)]+_OPT --------------------- Charge = 1 Multiplicity = 1 Symbolic Z-Matrix: C 0.06042 0.5691 -1.26128 H -0.29624 0.06469 -2.13493 H -0.29625 1.5779 -1.26129 H 1.13042 0.5691 -1.26127 C -1.99292 -0.15684 -0.00388 H -2.3496 -0.66124 -0.87753 H -2.3496 -0.66124 0.86977 H -2.34958 0.85197 -0.00387 C 0.06039 -1.60879 -0.00388 H 1.13039 -1.6088 -0.00388 H -0.29628 -2.11319 0.86978 H -0.29628 -2.11319 -0.87753 C 0.06042 0.5691 1.25353 H -0.29623 1.57791 1.25353 H -0.29625 0.0647 2.12718 O 1.49042 0.56908 1.25353 H 1.81087 1.02306 2.03635 N -0.45292 -0.15686 -0.00388 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(1,18) 1.54 estimate D2E/DX2 ! ! R5 R(5,6) 1.07 estimate D2E/DX2 ! ! R6 R(5,7) 1.07 estimate D2E/DX2 ! ! R7 R(5,8) 1.07 estimate D2E/DX2 ! ! R8 R(5,18) 1.54 estimate D2E/DX2 ! ! R9 R(9,10) 1.07 estimate D2E/DX2 ! ! R10 R(9,11) 1.07 estimate D2E/DX2 ! ! R11 R(9,12) 1.07 estimate D2E/DX2 ! ! R12 R(9,18) 1.54 estimate D2E/DX2 ! ! R13 R(13,14) 1.07 estimate D2E/DX2 ! ! R14 R(13,15) 1.07 estimate D2E/DX2 ! ! R15 R(13,16) 1.43 estimate D2E/DX2 ! ! R16 R(13,18) 1.54 estimate D2E/DX2 ! ! R17 R(16,17) 0.96 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.4713 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,18) 109.4712 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.4712 estimate D2E/DX2 ! ! A5 A(3,1,18) 109.4712 estimate D2E/DX2 ! ! A6 A(4,1,18) 109.4712 estimate D2E/DX2 ! ! A7 A(6,5,7) 109.4713 estimate D2E/DX2 ! ! A8 A(6,5,8) 109.4712 estimate D2E/DX2 ! ! A9 A(6,5,18) 109.4712 estimate D2E/DX2 ! ! A10 A(7,5,8) 109.4712 estimate D2E/DX2 ! ! A11 A(7,5,18) 109.4712 estimate D2E/DX2 ! ! A12 A(8,5,18) 109.4712 estimate D2E/DX2 ! ! A13 A(10,9,11) 109.4713 estimate D2E/DX2 ! ! A14 A(10,9,12) 109.4712 estimate D2E/DX2 ! ! A15 A(10,9,18) 109.4712 estimate D2E/DX2 ! ! A16 A(11,9,12) 109.4712 estimate D2E/DX2 ! ! A17 A(11,9,18) 109.4712 estimate D2E/DX2 ! ! A18 A(12,9,18) 109.4712 estimate D2E/DX2 ! ! A19 A(14,13,15) 109.4713 estimate D2E/DX2 ! ! A20 A(14,13,16) 109.4712 estimate D2E/DX2 ! ! A21 A(14,13,18) 109.4712 estimate D2E/DX2 ! ! A22 A(15,13,16) 109.4712 estimate D2E/DX2 ! ! A23 A(15,13,18) 109.4712 estimate D2E/DX2 ! ! A24 A(16,13,18) 109.4712 estimate D2E/DX2 ! ! A25 A(13,16,17) 109.4995 estimate D2E/DX2 ! ! A26 A(1,18,5) 109.4712 estimate D2E/DX2 ! ! A27 A(1,18,9) 109.4712 estimate D2E/DX2 ! ! A28 A(1,18,13) 109.4713 estimate D2E/DX2 ! ! A29 A(5,18,9) 109.4712 estimate D2E/DX2 ! ! A30 A(5,18,13) 109.4712 estimate D2E/DX2 ! ! A31 A(9,18,13) 109.4712 estimate D2E/DX2 ! ! D1 D(2,1,18,5) -60.0011 estimate D2E/DX2 ! ! D2 D(2,1,18,9) 59.9989 estimate D2E/DX2 ! ! D3 D(2,1,18,13) 179.9989 estimate D2E/DX2 ! ! D4 D(3,1,18,5) 59.9989 estimate D2E/DX2 ! ! D5 D(3,1,18,9) 179.9989 estimate D2E/DX2 ! ! D6 D(3,1,18,13) -60.0011 estimate D2E/DX2 ! ! D7 D(4,1,18,5) 179.9989 estimate D2E/DX2 ! ! D8 D(4,1,18,9) -60.0011 estimate D2E/DX2 ! ! D9 D(4,1,18,13) 59.9989 estimate D2E/DX2 ! ! D10 D(6,5,18,1) 59.9999 estimate D2E/DX2 ! ! D11 D(6,5,18,9) -60.0001 estimate D2E/DX2 ! ! D12 D(6,5,18,13) 179.9999 estimate D2E/DX2 ! ! D13 D(7,5,18,1) 179.9999 estimate D2E/DX2 ! ! D14 D(7,5,18,9) 59.9999 estimate D2E/DX2 ! ! D15 D(7,5,18,13) -60.0001 estimate D2E/DX2 ! ! D16 D(8,5,18,1) -60.0001 estimate D2E/DX2 ! ! D17 D(8,5,18,9) 179.9999 estimate D2E/DX2 ! ! D18 D(8,5,18,13) 59.9999 estimate D2E/DX2 ! ! D19 D(10,9,18,1) 59.9999 estimate D2E/DX2 ! ! D20 D(10,9,18,5) 179.9999 estimate D2E/DX2 ! ! D21 D(10,9,18,13) -60.0002 estimate D2E/DX2 ! ! D22 D(11,9,18,1) 179.9999 estimate D2E/DX2 ! ! D23 D(11,9,18,5) -60.0001 estimate D2E/DX2 ! ! D24 D(11,9,18,13) 59.9999 estimate D2E/DX2 ! ! D25 D(12,9,18,1) -60.0001 estimate D2E/DX2 ! ! D26 D(12,9,18,5) 59.9999 estimate D2E/DX2 ! ! D27 D(12,9,18,13) 179.9999 estimate D2E/DX2 ! ! D28 D(14,13,16,17) 59.8889 estimate D2E/DX2 ! ! D29 D(15,13,16,17) -60.1112 estimate D2E/DX2 ! ! D30 D(18,13,16,17) 179.8888 estimate D2E/DX2 ! ! D31 D(14,13,18,1) 59.9999 estimate D2E/DX2 ! ! D32 D(14,13,18,5) -60.0001 estimate D2E/DX2 ! ! D33 D(14,13,18,9) 179.9999 estimate D2E/DX2 ! ! D34 D(15,13,18,1) 179.9999 estimate D2E/DX2 ! ! D35 D(15,13,18,5) 59.9999 estimate D2E/DX2 ! ! D36 D(15,13,18,9) -60.0001 estimate D2E/DX2 ! ! D37 D(16,13,18,1) -60.0001 estimate D2E/DX2 ! ! D38 D(16,13,18,5) 179.9999 estimate D2E/DX2 ! ! D39 D(16,13,18,9) 59.9999 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 97 maximum allowed number of steps= 108. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.060419 0.569098 -1.261281 2 1 0 -0.296238 0.064687 -2.134932 3 1 0 -0.296251 1.577902 -1.261291 4 1 0 1.130419 0.569102 -1.261272 5 6 0 -1.992923 -0.156840 -0.003876 6 1 0 -2.349595 -0.661236 -0.877529 7 1 0 -2.349595 -0.661240 0.869774 8 1 0 -2.349577 0.851970 -0.003874 9 6 0 0.060393 -1.608791 -0.003876 10 1 0 1.130393 -1.608803 -0.003879 11 1 0 -0.296278 -2.113188 0.869776 12 1 0 -0.296282 -2.113190 -0.877526 13 6 0 0.060419 0.569098 1.253529 14 1 0 -0.296234 1.577908 1.253528 15 1 0 -0.296255 0.064700 2.127180 16 8 0 1.490419 0.569078 1.253530 17 1 0 1.810872 1.023063 2.036351 18 7 0 -0.452923 -0.156859 -0.003876 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.747303 0.000000 4 H 1.070000 1.747303 1.747303 0.000000 5 C 2.514809 2.732986 2.732968 3.444314 0.000000 6 H 2.732976 2.514818 3.062228 3.710996 1.070000 7 H 3.444314 3.710998 3.710986 4.262112 1.070000 8 H 2.732979 3.062258 2.514801 3.710989 1.070000 9 C 2.514809 2.732968 3.444314 2.732986 2.514810 10 H 2.732976 3.062227 3.710996 2.514817 3.444314 11 H 3.444314 3.710986 4.262112 3.710999 2.732979 12 H 2.732979 2.514800 3.710989 3.062258 2.732977 13 C 2.514810 3.444314 2.732987 2.732969 2.514809 14 H 2.732977 3.710997 2.514819 3.062229 2.732978 15 H 3.444314 4.262112 3.710999 3.710987 2.732977 16 O 2.892953 3.863707 3.245649 2.540439 3.773818 17 H 3.760923 4.770534 3.952499 3.397559 4.474768 18 N 1.540000 2.148263 2.148263 2.148263 1.540000 6 7 8 9 10 6 H 0.000000 7 H 1.747303 0.000000 8 H 1.747303 1.747303 0.000000 9 C 2.732978 2.732977 3.444314 0.000000 10 H 3.710993 3.710993 4.262112 1.070000 0.000000 11 H 3.062246 2.514810 3.710993 1.070000 1.747303 12 H 2.514809 3.062240 3.710993 1.070000 1.747303 13 C 3.444314 2.732978 2.732977 2.514809 2.732978 14 H 3.710992 3.062245 2.514809 3.444314 3.710993 15 H 3.710992 2.514809 3.062241 2.732978 3.062245 16 O 4.560789 4.050514 4.050515 2.892950 2.540446 17 H 5.351359 4.637592 4.636931 3.762095 3.398869 18 N 2.148263 2.148263 2.148263 1.540000 2.148263 11 12 13 14 15 11 H 0.000000 12 H 1.747303 0.000000 13 C 2.732976 3.444314 0.000000 14 H 3.710992 4.262112 1.070000 0.000000 15 H 2.514808 3.710992 1.070000 1.747303 0.000000 16 O 3.245629 3.863712 1.430000 2.051796 2.051796 17 H 3.954371 4.771463 1.970527 2.315288 2.316612 18 N 2.148263 2.148263 1.540000 2.148263 2.148263 16 17 18 16 O 0.000000 17 H 0.960000 0.000000 18 N 2.425826 3.267951 0.000000 Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.447588 -0.879114 1.260803 2 1 0 1.351936 -1.450997 1.263088 3 1 0 0.415642 -0.258822 2.132077 4 1 0 -0.393042 -1.541107 1.263262 5 6 0 1.611722 0.956784 -0.003529 6 1 0 2.516079 0.384915 -0.001232 7 1 0 1.579950 1.570367 -0.879546 8 1 0 1.579757 1.577076 0.867744 9 6 0 0.447864 -0.888766 -1.253987 10 1 0 -0.392754 -1.550775 -1.251537 11 1 0 0.416089 -0.275182 -2.130003 12 1 0 1.352222 -1.460633 -1.251694 13 6 0 -0.899739 0.827052 -0.003308 14 1 0 -0.931704 1.447342 0.867966 15 1 0 -0.931510 1.440637 -0.879324 16 8 0 -2.023183 -0.057686 -0.000038 17 1 0 -2.834821 0.454998 -0.000340 18 7 0 0.401859 0.003989 -0.000005 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4596150 2.5857897 2.5828412 Standard basis: 6-31+G(d,p) (6D, 7F) There are 174 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 174 basis functions, 276 primitive gaussians, 174 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 281.5055373328 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 174 RedAO= T NBF= 174 NBsUse= 174 1.00D-06 NBFU= 174 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.38D-02 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. 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) = -289.392106766 A.U. after 11 cycles Convg = 0.5044D-08 -V/T = 2.0094 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.34482 -14.65068 -10.47018 -10.41346 -10.40347 Alpha occ. eigenvalues -- -10.40346 -1.22593 -1.16596 -0.92388 -0.91921 Alpha occ. eigenvalues -- -0.91020 -0.80971 -0.72760 -0.70224 -0.70037 Alpha occ. eigenvalues -- -0.66255 -0.64265 -0.60970 -0.59642 -0.58827 Alpha occ. eigenvalues -- -0.58218 -0.57758 -0.57626 -0.54225 -0.46937 Alpha virt. eigenvalues -- -0.15027 -0.13555 -0.12639 -0.11325 -0.11218 Alpha virt. eigenvalues -- -0.10000 -0.09966 -0.09362 -0.07513 -0.06856 Alpha virt. eigenvalues -- -0.04774 -0.04068 -0.03175 -0.02845 -0.02517 Alpha virt. eigenvalues -- -0.02141 -0.01373 -0.00022 0.00864 0.01060 Alpha virt. eigenvalues -- 0.01205 0.01603 0.02999 0.03552 0.04973 Alpha virt. eigenvalues -- 0.06229 0.06991 0.10110 0.10641 0.11686 Alpha virt. eigenvalues -- 0.12252 0.12312 0.13290 0.14148 0.14808 Alpha virt. eigenvalues -- 0.17252 0.21443 0.21478 0.22286 0.23539 Alpha virt. eigenvalues -- 0.34687 0.41488 0.41935 0.45927 0.47741 Alpha virt. eigenvalues -- 0.48207 0.51011 0.56702 0.57420 0.61269 Alpha virt. eigenvalues -- 0.63532 0.63745 0.68728 0.72123 0.73313 Alpha virt. eigenvalues -- 0.73748 0.77091 0.79579 0.80797 0.81462 Alpha virt. eigenvalues -- 0.83255 0.83839 0.84951 0.86904 0.91981 Alpha virt. eigenvalues -- 0.95322 0.96536 0.97696 1.01954 1.02786 Alpha virt. eigenvalues -- 1.06287 1.09380 1.10419 1.16822 1.26846 Alpha virt. eigenvalues -- 1.27717 1.27865 1.29498 1.31239 1.37960 Alpha virt. eigenvalues -- 1.43484 1.48768 1.59445 1.63063 1.64840 Alpha virt. eigenvalues -- 1.64842 1.64881 1.67967 1.73194 1.75387 Alpha virt. eigenvalues -- 1.77118 1.78687 1.81191 1.83988 1.85446 Alpha virt. eigenvalues -- 1.86932 1.91202 1.91398 1.91530 1.96906 Alpha virt. eigenvalues -- 1.97529 1.98267 1.99245 1.99722 2.00737 Alpha virt. eigenvalues -- 2.17781 2.19628 2.20125 2.21499 2.23519 Alpha virt. eigenvalues -- 2.29223 2.37308 2.38641 2.43305 2.49843 Alpha virt. eigenvalues -- 2.50497 2.51842 2.52691 2.53491 2.55831 Alpha virt. eigenvalues -- 2.56361 2.60053 2.66128 2.71776 2.72571 Alpha virt. eigenvalues -- 2.73106 2.75153 2.78088 2.78546 2.82519 Alpha virt. eigenvalues -- 2.84804 3.14610 3.15601 3.15844 3.18230 Alpha virt. eigenvalues -- 3.26792 3.27715 3.28278 3.29960 3.30494 Alpha virt. eigenvalues -- 3.35435 3.36537 3.38030 3.98398 4.15471 Alpha virt. eigenvalues -- 4.39650 4.40341 4.41129 4.42432 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.272987 0.407274 0.399667 0.406297 -0.103918 -0.014515 2 H 0.407274 0.475559 -0.022939 -0.021645 -0.013958 0.001138 3 H 0.399667 -0.022939 0.474641 -0.020915 -0.013653 -0.000226 4 H 0.406297 -0.021645 -0.020915 0.438609 0.011527 0.000093 5 C -0.103918 -0.013958 -0.013653 0.011527 5.185578 0.405401 6 H -0.014515 0.001138 -0.000226 0.000093 0.405401 0.459652 7 H 0.013812 0.000087 0.000062 -0.000128 0.403056 -0.021874 8 H -0.015899 -0.000287 0.001031 0.000074 0.403045 -0.021875 9 C -0.139716 -0.017086 0.015982 -0.013695 -0.103837 -0.014512 10 H -0.013696 -0.000298 0.000073 0.000970 0.011526 0.000093 11 H 0.015982 0.000099 -0.000144 0.000073 -0.013646 -0.000226 12 H -0.017094 0.001014 0.000099 -0.000298 -0.013948 0.001139 13 C -0.112378 0.015829 -0.017975 -0.011845 -0.086520 0.013903 14 H -0.033091 0.000081 0.001057 -0.000148 -0.001908 0.000021 15 H 0.016167 -0.000101 0.000054 0.000040 -0.001933 0.000020 16 O -0.013862 0.000709 -0.000333 -0.000466 0.009736 -0.000111 17 H 0.001623 -0.000001 -0.000034 -0.000076 -0.000430 0.000003 18 N 0.184236 -0.032083 -0.021706 -0.023622 0.162368 -0.025241 7 8 9 10 11 12 1 C 0.013812 -0.015899 -0.139716 -0.013696 0.015982 -0.017094 2 H 0.000087 -0.000287 -0.017086 -0.000298 0.000099 0.001014 3 H 0.000062 0.001031 0.015982 0.000073 -0.000144 0.000099 4 H -0.000128 0.000074 -0.013695 0.000970 0.000073 -0.000298 5 C 0.403056 0.403045 -0.103837 0.011526 -0.013646 -0.013948 6 H -0.021874 -0.021875 -0.014512 0.000093 -0.000226 0.001139 7 H 0.471540 -0.023021 -0.015897 0.000074 0.001031 -0.000287 8 H -0.023021 0.471551 0.013813 -0.000128 0.000062 0.000087 9 C -0.015897 0.013813 5.273006 0.406281 0.399665 0.407282 10 H 0.000074 -0.000128 0.406281 0.438598 -0.020912 -0.021645 11 H 0.001031 0.000062 0.399665 -0.020912 0.474611 -0.022939 12 H -0.000287 0.000087 0.407282 -0.021645 -0.022939 0.475563 13 C -0.011003 -0.010997 -0.112601 -0.011825 -0.017996 0.015810 14 H -0.000301 0.001700 0.016170 0.000040 0.000054 -0.000101 15 H 0.001700 -0.000300 -0.033109 -0.000148 0.001058 0.000081 16 O -0.000286 -0.000286 -0.013809 -0.000467 -0.000339 0.000705 17 H -0.000008 -0.000008 0.001607 -0.000075 -0.000034 -0.000001 18 N -0.028256 -0.028253 0.184429 -0.023628 -0.021688 -0.032076 13 14 15 16 17 18 1 C -0.112378 -0.033091 0.016167 -0.013862 0.001623 0.184236 2 H 0.015829 0.000081 -0.000101 0.000709 -0.000001 -0.032083 3 H -0.017975 0.001057 0.000054 -0.000333 -0.000034 -0.021706 4 H -0.011845 -0.000148 0.000040 -0.000466 -0.000076 -0.023622 5 C -0.086520 -0.001908 -0.001933 0.009736 -0.000430 0.162368 6 H 0.013903 0.000021 0.000020 -0.000111 0.000003 -0.025241 7 H -0.011003 -0.000301 0.001700 -0.000286 -0.000008 -0.028256 8 H -0.010997 0.001700 -0.000300 -0.000286 -0.000008 -0.028253 9 C -0.112601 0.016170 -0.033109 -0.013809 0.001607 0.184429 10 H -0.011825 0.000040 -0.000148 -0.000467 -0.000075 -0.023628 11 H -0.017996 0.000054 0.001058 -0.000339 -0.000034 -0.021688 12 H 0.015810 -0.000101 0.000081 0.000705 -0.000001 -0.032076 13 C 5.041026 0.412567 0.412734 0.252960 -0.006160 0.120851 14 H 0.412567 0.537722 -0.044373 -0.047644 -0.003758 -0.026322 15 H 0.412734 -0.044373 0.537699 -0.047659 -0.003726 -0.026492 16 O 0.252960 -0.047644 -0.047659 8.241436 0.250455 -0.103337 17 H -0.006160 -0.003758 -0.003726 0.250455 0.347296 0.013650 18 N 0.120851 -0.026322 -0.026492 -0.103337 0.013650 7.273839 Mulliken atomic charges: 1 1 C -0.253876 2 H 0.206608 3 H 0.205259 4 H 0.235155 5 C -0.238486 6 H 0.217118 7 H 0.209697 8 H 0.209690 9 C -0.253971 10 H 0.235166 11 H 0.205287 12 H 0.206608 13 C 0.113619 14 H 0.188235 15 H 0.188286 16 O -0.527402 17 H 0.399676 18 N -0.546670 Sum of Mulliken atomic charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.393146 5 C 0.398019 9 C 0.393090 13 C 0.490141 16 O -0.127726 18 N -0.546670 Sum of Mulliken charges with hydrogens summed into heavy atoms = 1.00000 Electronic spatial extent (au): = 625.6377 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.3908 Y= 1.5524 Z= -0.0028 Tot= 2.0843 Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.1495 YY= -30.0886 ZZ= -31.1854 XY= -3.8354 XZ= 0.0043 YZ= -0.0025 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.6584 YY= -1.2808 ZZ= -2.3776 XY= -3.8354 XZ= 0.0043 YZ= -0.0025 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -19.4160 YYY= 0.5392 ZZZ= 0.0244 XYY= -0.3308 XXY= 12.4819 XXZ= -0.0170 XZZ= 1.5937 YZZ= -2.0990 YYZ= -0.0177 XYZ= 0.0035 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -261.1823 YYYY= -189.5022 ZZZZ= -180.8109 XXXY= -25.6425 XXXZ= 0.0085 YYYX= -1.2106 YYYZ= 0.0757 ZZZX= 0.0172 ZZZY= -0.0427 XXYY= -80.9988 XXZZ= -97.2865 YYZZ= -56.6020 XXYZ= -0.0497 YYXZ= -0.0147 ZZXY= -2.1428 N-N= 2.815055373328D+02 E-N=-1.225152566224D+03 KE= 2.866851718216D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004374947 -0.009226922 0.015900036 2 1 -0.007195304 -0.009484536 -0.009233664 3 1 -0.006546448 0.013264087 0.002956760 4 1 0.013615338 -0.001379905 0.003686410 5 6 0.023113105 0.002210339 0.003835538 6 1 -0.000663855 -0.007337636 -0.012711552 7 1 -0.002309013 -0.007739150 0.012733647 8 1 -0.002309331 0.014898213 -0.000334432 9 6 -0.004373149 0.018385616 -0.000039471 10 1 0.013618592 0.003879017 0.000648379 11 1 -0.006547029 -0.004071337 0.012968343 12 1 -0.007194753 -0.003256340 -0.012830354 13 6 0.028364816 -0.003484065 -0.006056332 14 1 -0.011542270 0.014306849 -0.006718146 15 1 -0.011537303 -0.012981032 0.009029546 16 8 -0.022129093 -0.010838974 -0.018720607 17 1 0.002472091 0.003915550 0.006742944 18 7 0.005538552 -0.001059775 -0.001857044 ------------------------------------------------------------------- Cartesian Forces: Max 0.028364816 RMS 0.010478372 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.021909402 RMS 0.007813269 Search for a local minimum. Step number 1 out of a maximum of 97 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 0.01295 Eigenvalues --- 0.04734 0.04734 0.04734 0.05135 0.05715 Eigenvalues --- 0.05715 0.05715 0.05715 0.05715 0.05715 Eigenvalues --- 0.05812 0.11238 0.13704 0.14384 0.14384 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.22071 0.28519 0.28519 0.28519 0.28519 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.40989 0.55473 RFO step: Lambda=-1.79083920D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.06067167 RMS(Int)= 0.00145628 Iteration 2 RMS(Cart)= 0.00118950 RMS(Int)= 0.00095274 Iteration 3 RMS(Cart)= 0.00000091 RMS(Int)= 0.00095274 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.01441 0.00000 0.03693 0.03693 2.05893 R2 2.02201 0.01469 0.00000 0.03764 0.03764 2.05965 R3 2.02201 0.01362 0.00000 0.03489 0.03489 2.05690 R4 2.91018 -0.01559 0.00000 -0.05142 -0.05142 2.85876 R5 2.02201 0.01406 0.00000 0.03603 0.03603 2.05804 R6 2.02201 0.01482 0.00000 0.03797 0.03797 2.05997 R7 2.02201 0.01482 0.00000 0.03797 0.03797 2.05998 R8 2.91018 -0.01783 0.00000 -0.05883 -0.05883 2.85135 R9 2.02201 0.01362 0.00000 0.03490 0.03490 2.05691 R10 2.02201 0.01469 0.00000 0.03765 0.03765 2.05965 R11 2.02201 0.01441 0.00000 0.03693 0.03693 2.05893 R12 2.91018 -0.01558 0.00000 -0.05141 -0.05141 2.85877 R13 2.02201 0.01734 0.00000 0.04443 0.04443 2.06643 R14 2.02201 0.01734 0.00000 0.04443 0.04443 2.06644 R15 2.70231 -0.01966 0.00000 -0.04595 -0.04595 2.65636 R16 2.91018 -0.02191 0.00000 -0.07228 -0.07228 2.83789 R17 1.81414 0.00818 0.00000 0.01428 0.01428 1.82841 A1 1.91063 0.00384 0.00000 0.02061 0.02029 1.93093 A2 1.91063 0.00447 0.00000 0.02631 0.02603 1.93666 A3 1.91063 -0.00471 0.00000 -0.02637 -0.02665 1.88398 A4 1.91063 0.00352 0.00000 0.01958 0.01935 1.92998 A5 1.91063 -0.00327 0.00000 -0.01896 -0.01922 1.89142 A6 1.91063 -0.00385 0.00000 -0.02118 -0.02142 1.88921 A7 1.91063 0.00349 0.00000 0.01784 0.01755 1.92818 A8 1.91063 0.00349 0.00000 0.01783 0.01754 1.92818 A9 1.91063 -0.00514 0.00000 -0.03066 -0.03093 1.87970 A10 1.91063 0.00298 0.00000 0.02027 0.02023 1.93087 A11 1.91063 -0.00241 0.00000 -0.01264 -0.01280 1.89784 A12 1.91063 -0.00241 0.00000 -0.01264 -0.01280 1.89784 A13 1.91063 0.00352 0.00000 0.01957 0.01933 1.92997 A14 1.91063 0.00447 0.00000 0.02631 0.02602 1.93666 A15 1.91063 -0.00385 0.00000 -0.02115 -0.02140 1.88924 A16 1.91063 0.00383 0.00000 0.02060 0.02029 1.93092 A17 1.91063 -0.00327 0.00000 -0.01898 -0.01924 1.89139 A18 1.91063 -0.00471 0.00000 -0.02635 -0.02663 1.88400 A19 1.91063 0.00256 0.00000 0.03564 0.03199 1.94262 A20 1.91063 0.01161 0.00000 0.06659 0.06280 1.97343 A21 1.91063 -0.00290 0.00000 -0.03979 -0.03907 1.87157 A22 1.91063 0.01160 0.00000 0.06651 0.06271 1.97335 A23 1.91063 -0.00290 0.00000 -0.03985 -0.03913 1.87150 A24 1.91063 -0.01997 0.00000 -0.08910 -0.08940 1.82124 A25 1.91113 -0.00049 0.00000 -0.00277 -0.00277 1.90835 A26 1.91063 0.00089 0.00000 0.00772 0.00767 1.91830 A27 1.91063 -0.00067 0.00000 0.00149 0.00143 1.91207 A28 1.91063 0.00041 0.00000 0.00031 0.00033 1.91096 A29 1.91063 0.00089 0.00000 0.00771 0.00766 1.91829 A30 1.91063 -0.00191 0.00000 -0.01746 -0.01744 1.89319 A31 1.91063 0.00040 0.00000 0.00024 0.00026 1.91089 D1 -1.04722 -0.00084 0.00000 -0.01164 -0.01165 -1.05887 D2 1.04718 0.00038 0.00000 0.00344 0.00343 1.05061 D3 3.14157 0.00070 0.00000 0.00483 0.00483 -3.13678 D4 1.04718 -0.00103 0.00000 -0.01416 -0.01414 1.03304 D5 3.14157 0.00019 0.00000 0.00092 0.00094 -3.14067 D6 -1.04722 0.00052 0.00000 0.00231 0.00234 -1.04487 D7 3.14157 -0.00108 0.00000 -0.01475 -0.01477 3.12680 D8 -1.04722 0.00014 0.00000 0.00033 0.00031 -1.04691 D9 1.04718 0.00047 0.00000 0.00172 0.00171 1.04889 D10 1.04720 0.00013 0.00000 0.00560 0.00563 1.05282 D11 -1.04720 -0.00013 0.00000 -0.00567 -0.00570 -1.05290 D12 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14159 D13 3.14159 -0.00022 0.00000 0.00093 0.00102 -3.14057 D14 1.04720 -0.00048 0.00000 -0.01035 -0.01031 1.03689 D15 -1.04720 -0.00035 0.00000 -0.00466 -0.00459 -1.05179 D16 -1.04720 0.00048 0.00000 0.01027 0.01023 -1.03697 D17 3.14159 0.00022 0.00000 -0.00100 -0.00110 3.14049 D18 1.04720 0.00035 0.00000 0.00469 0.00462 1.05181 D19 1.04720 -0.00014 0.00000 -0.00031 -0.00029 1.04690 D20 3.14159 0.00108 0.00000 0.01478 0.01480 -3.12680 D21 -1.04720 -0.00047 0.00000 -0.00175 -0.00174 -1.04894 D22 3.14159 -0.00019 0.00000 -0.00092 -0.00094 3.14065 D23 -1.04720 0.00103 0.00000 0.01417 0.01415 -1.03305 D24 1.04720 -0.00052 0.00000 -0.00235 -0.00238 1.04481 D25 -1.04720 -0.00038 0.00000 -0.00345 -0.00343 -1.05063 D26 1.04720 0.00084 0.00000 0.01164 0.01165 1.05885 D27 3.14159 -0.00071 0.00000 -0.00488 -0.00488 3.13671 D28 1.04526 0.00867 0.00000 0.06248 0.06648 1.11174 D29 -1.04914 -0.00868 0.00000 -0.06269 -0.06668 -1.11582 D30 3.13965 0.00000 0.00000 -0.00004 -0.00004 3.13961 D31 1.04720 0.00038 0.00000 0.00152 0.00218 1.04937 D32 -1.04720 0.00021 0.00000 0.00257 0.00321 -1.04399 D33 3.14159 0.00005 0.00000 0.00368 0.00429 -3.13730 D34 3.14159 -0.00004 0.00000 -0.00360 -0.00422 3.13738 D35 1.04720 -0.00021 0.00000 -0.00255 -0.00318 1.04401 D36 -1.04720 -0.00037 0.00000 -0.00144 -0.00210 -1.04930 D37 -1.04720 0.00016 0.00000 -0.00111 -0.00109 -1.04828 D38 3.14159 0.00000 0.00000 -0.00006 -0.00005 3.14154 D39 1.04720 -0.00017 0.00000 0.00105 0.00103 1.04823 Item Value Threshold Converged? Maximum Force 0.021909 0.000450 NO RMS Force 0.007813 0.000300 NO Maximum Displacement 0.227136 0.001800 NO RMS Displacement 0.060977 0.001200 NO Predicted change in Energy=-9.665515D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.066532 0.566508 -1.222631 2 1 0 -0.298467 0.033470 -2.099981 3 1 0 -0.313671 1.587857 -1.208009 4 1 0 1.154481 0.562733 -1.189365 5 6 0 -1.956208 -0.149747 0.008392 6 1 0 -2.289226 -0.668177 -0.889602 7 1 0 -2.305434 -0.669710 0.900568 8 1 0 -2.305442 0.882881 0.004223 9 6 0 0.066528 -1.573970 0.013215 10 1 0 1.154483 -1.543308 0.026574 11 1 0 -0.313677 -2.071928 0.905074 12 1 0 -0.298482 -2.067311 -0.887052 13 6 0 0.031115 0.560566 1.238763 14 1 0 -0.363418 1.579616 1.198210 15 1 0 -0.363426 0.015806 2.100936 16 8 0 1.432974 0.508677 1.149024 17 1 0 1.819863 0.953636 1.916155 18 7 0 -0.447341 -0.151142 0.005962 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089540 0.000000 3 H 1.089918 1.792196 0.000000 4 H 1.088464 1.794547 1.790725 0.000000 5 C 2.473846 2.688291 2.682690 3.408613 0.000000 6 H 2.680476 2.433197 3.015608 3.669349 1.089066 7 H 3.415030 3.677726 3.675572 4.225843 1.090091 8 H 2.689149 3.029377 2.435908 3.673992 1.090093 9 C 2.471631 2.680052 3.410732 2.682413 2.473843 10 H 2.682438 3.019856 3.672038 2.431855 3.408627 11 H 3.410723 3.669235 4.226008 3.672003 2.682671 12 H 2.680085 2.425794 3.669264 3.019873 2.688295 13 C 2.461655 3.396125 2.675985 2.675399 2.442911 14 H 2.659269 3.643192 2.406747 3.006424 2.635023 15 H 3.396208 4.201456 3.663732 3.664595 2.634977 16 O 2.737746 3.712107 3.125860 2.355535 3.636085 17 H 3.616077 4.632858 3.835962 3.199968 4.372153 18 N 1.512788 2.119255 2.125021 2.122325 1.508869 6 7 8 9 10 6 H 0.000000 7 H 1.790245 0.000000 8 H 1.790242 1.792756 0.000000 9 C 2.680508 2.689105 3.415031 0.000000 10 H 3.669382 3.673971 4.225869 1.088468 0.000000 11 H 3.015655 2.435843 3.675534 1.089922 1.790724 12 H 2.433238 3.029312 3.677757 1.089541 1.794547 13 C 3.379902 2.662221 2.662231 2.461598 2.675377 14 H 3.622191 2.986551 2.383800 3.396200 3.664615 15 H 3.622134 2.383739 2.986544 2.659103 3.006303 16 O 4.404061 3.927597 3.927639 2.737637 2.355439 17 H 5.233275 4.548048 4.547376 3.617203 3.201246 18 N 2.112321 2.126438 2.126440 1.512796 2.122355 11 12 13 14 15 11 H 0.000000 12 H 1.792196 0.000000 13 C 2.675865 3.396096 0.000000 14 H 3.663629 4.201501 1.093510 0.000000 15 H 2.406490 3.643030 1.093512 1.805662 0.000000 16 O 3.125672 3.712043 1.405686 2.091973 2.091916 17 H 3.837749 4.633733 1.952686 2.382018 2.383363 18 N 2.125014 2.119277 1.501748 2.103336 2.103290 16 17 18 16 O 0.000000 17 H 0.967555 0.000000 18 N 2.297289 3.163793 0.000000 Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.378407 -0.872758 1.236946 2 1 0 1.276200 -1.489668 1.214848 3 1 0 0.379127 -0.224767 2.113319 4 1 0 -0.518345 -1.489379 1.217775 5 6 0 1.600957 0.885847 -0.001036 6 1 0 2.479057 0.241638 -0.000127 7 1 0 1.582974 1.504744 -0.898221 8 1 0 1.582838 1.507079 0.894533 9 6 0 0.378556 -0.875898 -1.234683 10 1 0 -0.518192 -1.492488 -1.214078 11 1 0 0.379361 -0.230111 -2.112686 12 1 0 1.276353 -1.492742 -1.210944 13 6 0 -0.841902 0.870099 -0.001215 14 1 0 -0.800868 1.486908 0.900797 15 1 0 -0.800670 1.484499 -0.904863 16 8 0 -1.916217 -0.036433 -0.000191 17 1 0 -2.749881 0.454653 0.000903 18 7 0 0.380811 -0.001806 0.000028 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5910974 2.7697448 2.7643538 Standard basis: 6-31+G(d,p) (6D, 7F) There are 174 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 174 basis functions, 276 primitive gaussians, 174 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 286.8969539325 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 174 RedAO= T NBF= 174 NBsUse= 174 1.00D-06 NBFU= 174 Initial guess read from the read-write file. 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.38D-02 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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) = -289.399730762 A.U. after 10 cycles Convg = 0.5981D-08 -V/T = 2.0095 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000122645 -0.001553259 0.000099723 2 1 0.000001711 0.000719173 -0.000736538 3 1 0.000155671 0.000471184 -0.001040453 4 1 -0.000762699 0.000716950 -0.001088618 5 6 0.003344149 -0.000471700 -0.000815439 6 1 -0.002138265 0.000137241 0.000237062 7 1 -0.001248689 -0.000158806 -0.000254783 8 1 -0.001248025 -0.000141545 -0.000264315 9 6 -0.000121992 0.000859029 -0.001293113 10 1 -0.000763307 -0.001300634 0.000075954 11 1 0.000158152 -0.001136890 -0.000114366 12 1 0.000001553 -0.000996330 0.000253743 13 6 0.012041765 -0.001635909 -0.002823698 14 1 -0.000534576 0.001325391 0.001355668 15 1 -0.000538045 0.000512574 0.001827766 16 8 -0.006673279 0.004575920 0.007910780 17 1 0.002983908 -0.000034882 -0.000054045 18 7 -0.004535387 -0.001887506 -0.003275330 ------------------------------------------------------------------- Cartesian Forces: Max 0.012041765 RMS 0.002615698 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.012571002 RMS 0.002292317 Search for a local minimum. Step number 2 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -7.62D-03 DEPred=-9.67D-03 R= 7.89D-01 SS= 1.41D+00 RLast= 2.68D-01 DXNew= 5.0454D-01 8.0251D-01 Trust test= 7.89D-01 RLast= 2.68D-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 0.01295 Eigenvalues --- 0.04644 0.04726 0.04843 0.05847 0.05855 Eigenvalues --- 0.05938 0.05938 0.05965 0.05968 0.05975 Eigenvalues --- 0.06290 0.10852 0.13214 0.14297 0.14441 Eigenvalues --- 0.15820 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16653 Eigenvalues --- 0.23723 0.27880 0.28519 0.28519 0.32367 Eigenvalues --- 0.36433 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37987 0.40754 0.55360 RFO step: Lambda=-1.24261499D-03 EMin= 2.29999999D-03 Quartic linear search produced a step of -0.13985. Iteration 1 RMS(Cart)= 0.02853159 RMS(Int)= 0.00035776 Iteration 2 RMS(Cart)= 0.00042011 RMS(Int)= 0.00013002 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00013002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05893 0.00024 -0.00516 0.00887 0.00371 2.06264 R2 2.05965 0.00037 -0.00526 0.00934 0.00407 2.06372 R3 2.05690 -0.00080 -0.00488 0.00602 0.00114 2.05804 R4 2.85876 0.00217 0.00719 -0.00527 0.00192 2.86068 R5 2.05804 0.00039 -0.00504 0.00902 0.00398 2.06201 R6 2.05997 0.00027 -0.00531 0.00917 0.00386 2.06383 R7 2.05998 0.00027 -0.00531 0.00917 0.00386 2.06383 R8 2.85135 0.00129 0.00823 -0.00960 -0.00138 2.84997 R9 2.05691 -0.00080 -0.00488 0.00602 0.00114 2.05805 R10 2.05965 0.00037 -0.00527 0.00933 0.00407 2.06372 R11 2.05893 0.00024 -0.00516 0.00887 0.00371 2.06264 R12 2.85877 0.00217 0.00719 -0.00526 0.00193 2.86070 R13 2.06643 0.00138 -0.00621 0.01318 0.00696 2.07340 R14 2.06644 0.00138 -0.00621 0.01318 0.00697 2.07341 R15 2.65636 -0.00435 0.00643 -0.01939 -0.01296 2.64340 R16 2.83789 0.01131 0.01011 0.01740 0.02751 2.86540 R17 1.82841 0.00113 -0.00200 0.00491 0.00291 1.83133 A1 1.93093 -0.00120 -0.00284 -0.00387 -0.00666 1.92426 A2 1.93666 -0.00098 -0.00364 0.00239 -0.00122 1.93544 A3 1.88398 0.00083 0.00373 -0.00249 0.00127 1.88526 A4 1.92998 -0.00115 -0.00271 -0.00067 -0.00336 1.92662 A5 1.89142 0.00106 0.00269 0.00029 0.00301 1.89442 A6 1.88921 0.00162 0.00300 0.00445 0.00747 1.89668 A7 1.92818 -0.00179 -0.00245 -0.00541 -0.00785 1.92033 A8 1.92818 -0.00179 -0.00245 -0.00541 -0.00785 1.92032 A9 1.87970 0.00265 0.00433 0.00656 0.01089 1.89059 A10 1.93087 -0.00113 -0.00283 -0.00110 -0.00393 1.92693 A11 1.89784 0.00113 0.00179 0.00293 0.00472 1.90255 A12 1.89784 0.00113 0.00179 0.00292 0.00471 1.90255 A13 1.92997 -0.00115 -0.00270 -0.00067 -0.00336 1.92660 A14 1.93666 -0.00098 -0.00364 0.00239 -0.00122 1.93543 A15 1.88924 0.00161 0.00299 0.00445 0.00746 1.89670 A16 1.93092 -0.00120 -0.00284 -0.00387 -0.00666 1.92426 A17 1.89139 0.00106 0.00269 0.00030 0.00302 1.89441 A18 1.88400 0.00083 0.00372 -0.00249 0.00127 1.88527 A19 1.94262 0.00006 -0.00447 -0.01106 -0.01520 1.92742 A20 1.97343 -0.00371 -0.00878 0.00353 -0.00483 1.96860 A21 1.87157 -0.00213 0.00546 -0.01400 -0.00877 1.86279 A22 1.97335 -0.00371 -0.00877 0.00352 -0.00483 1.96852 A23 1.87150 -0.00213 0.00547 -0.01401 -0.00878 1.86272 A24 1.82124 0.01257 0.01250 0.03266 0.04510 1.86633 A25 1.90835 0.00505 0.00039 0.02625 0.02664 1.93499 A26 1.91830 -0.00049 -0.00107 -0.00876 -0.00981 1.90849 A27 1.91207 -0.00018 -0.00020 0.00156 0.00114 1.91321 A28 1.91096 0.00083 -0.00005 0.01277 0.01264 1.92360 A29 1.91829 -0.00049 -0.00107 -0.00876 -0.00981 1.90848 A30 1.89319 -0.00049 0.00244 -0.00947 -0.00695 1.88624 A31 1.91089 0.00083 -0.00004 0.01276 0.01263 1.92352 D1 -1.05887 0.00042 0.00163 0.00431 0.00594 -1.05293 D2 1.05061 -0.00061 -0.00048 -0.01105 -0.01152 1.03909 D3 -3.13678 0.00081 -0.00068 0.01341 0.01275 -3.12403 D4 1.03304 0.00006 0.00198 -0.00157 0.00039 1.03343 D5 -3.14067 -0.00098 -0.00013 -0.01693 -0.01707 3.12545 D6 -1.04487 0.00045 -0.00033 0.00753 0.00721 -1.03767 D7 3.12680 0.00021 0.00207 0.00035 0.00241 3.12921 D8 -1.04691 -0.00083 -0.00004 -0.01501 -0.01505 -1.06196 D9 1.04889 0.00060 -0.00024 0.00945 0.00922 1.05811 D10 1.05282 -0.00043 -0.00079 -0.00467 -0.00546 1.04736 D11 -1.05290 0.00043 0.00080 0.00454 0.00534 -1.04756 D12 -3.14159 0.00000 0.00000 -0.00005 -0.00005 3.14155 D13 -3.14057 -0.00041 -0.00014 -0.00574 -0.00589 3.13673 D14 1.03689 0.00044 0.00144 0.00347 0.00491 1.04180 D15 -1.05179 0.00001 0.00064 -0.00112 -0.00049 -1.05228 D16 -1.03697 -0.00044 -0.00143 -0.00359 -0.00502 -1.04199 D17 3.14049 0.00041 0.00015 0.00562 0.00578 -3.13691 D18 1.05181 -0.00001 -0.00065 0.00102 0.00038 1.05220 D19 1.04690 0.00083 0.00004 0.01495 0.01499 1.06189 D20 -3.12680 -0.00021 -0.00207 -0.00041 -0.00247 -3.12927 D21 -1.04894 -0.00060 0.00024 -0.00952 -0.00929 -1.05823 D22 3.14065 0.00098 0.00013 0.01687 0.01700 -3.12553 D23 -1.03305 -0.00006 -0.00198 0.00150 -0.00046 -1.03351 D24 1.04481 -0.00045 0.00033 -0.00761 -0.00728 1.03753 D25 -1.05063 0.00061 0.00048 0.01099 0.01147 -1.03917 D26 1.05885 -0.00042 -0.00163 -0.00437 -0.00599 1.05286 D27 3.13671 -0.00081 0.00068 -0.01348 -0.01281 3.12390 D28 1.11174 -0.00317 -0.00930 -0.00457 -0.01446 1.09727 D29 -1.11582 0.00317 0.00933 0.00469 0.01461 -1.10121 D30 3.13961 0.00000 0.00001 0.00008 0.00008 3.13969 D31 1.04937 0.00070 -0.00030 0.00501 0.00454 1.05391 D32 -1.04399 0.00110 -0.00045 0.01381 0.01324 -1.03075 D33 -3.13730 0.00150 -0.00060 0.02261 0.02195 -3.11535 D34 3.13738 -0.00150 0.00059 -0.02292 -0.02227 3.11510 D35 1.04401 -0.00110 0.00045 -0.01413 -0.01357 1.03044 D36 -1.04930 -0.00070 0.00029 -0.00533 -0.00486 -1.05416 D37 -1.04828 -0.00040 0.00015 -0.00897 -0.00887 -1.05716 D38 3.14154 0.00000 0.00001 -0.00017 -0.00017 3.14137 D39 1.04823 0.00040 -0.00014 0.00863 0.00854 1.05677 Item Value Threshold Converged? Maximum Force 0.012571 0.000450 NO RMS Force 0.002292 0.000300 NO Maximum Displacement 0.132503 0.001800 NO RMS Displacement 0.028379 0.001200 NO Predicted change in Energy=-8.532037D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.061483 0.558118 -1.239859 2 1 0 -0.319816 0.023186 -2.111544 3 1 0 -0.319296 1.581587 -1.228025 4 1 0 1.150507 0.558349 -1.230053 5 6 0 -1.942277 -0.148195 0.011118 6 1 0 -2.293741 -0.664654 -0.883532 7 1 0 -2.293783 -0.667604 0.905214 8 1 0 -2.293826 0.885808 0.008476 9 6 0 0.061543 -1.584648 -0.002647 10 1 0 1.150571 -1.576252 0.002359 11 1 0 -0.319130 -2.086059 0.889709 12 1 0 -0.319819 -2.072194 -0.901668 13 6 0 0.047967 0.564489 1.245462 14 1 0 -0.363854 1.580577 1.202992 15 1 0 -0.364104 0.019748 2.104123 16 8 0 1.446244 0.544643 1.211605 17 1 0 1.816701 0.993862 1.986273 18 7 0 -0.434186 -0.154302 0.000452 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091502 0.000000 3 H 1.092073 1.791430 0.000000 4 H 1.089068 1.795905 1.790905 0.000000 5 C 2.465538 2.677208 2.676133 3.406615 0.000000 6 H 2.677540 2.424359 3.010433 3.671329 1.091171 7 H 3.413358 3.670772 3.675346 4.233847 1.092132 8 H 2.685741 3.022469 2.431422 3.674862 1.092133 9 C 2.474295 2.679180 3.416377 2.699037 2.465539 10 H 2.699028 3.031307 3.694090 2.464824 3.406631 11 H 3.416372 3.668301 4.235142 3.694065 2.676163 12 H 2.679236 2.419590 3.668327 3.031411 2.677185 13 C 2.485366 3.420199 2.699538 2.709946 2.447978 14 H 2.682136 3.662452 2.431425 3.042687 2.626906 15 H 3.413676 4.215901 3.680294 3.701468 2.626691 16 O 2.815567 3.799237 3.184992 2.459540 3.661047 17 H 3.698458 4.722184 3.903795 3.313342 4.397210 18 N 1.513804 2.122525 2.129711 2.129147 1.508141 6 7 8 9 10 6 H 0.000000 7 H 1.788749 0.000000 8 H 1.788745 1.793663 0.000000 9 C 2.677632 2.685655 3.413361 0.000000 10 H 3.671390 3.674828 4.233869 1.089072 0.000000 11 H 3.010625 2.431359 3.675321 1.092074 1.790898 12 H 2.424431 3.022289 3.670809 1.091502 1.795904 13 C 3.395144 2.667886 2.667840 2.485307 2.709948 14 H 3.622031 2.977854 2.373681 3.413675 3.701429 15 H 3.621876 2.373498 2.977519 2.682115 3.042839 16 O 4.454153 3.943503 3.943606 2.815258 2.459246 17 H 5.280359 4.563468 4.562871 3.699337 3.314382 18 N 2.121281 2.130768 2.130763 1.513818 2.129178 11 12 13 14 15 11 H 0.000000 12 H 1.791431 0.000000 13 C 2.699394 3.420166 0.000000 14 H 3.680268 4.215954 1.097194 0.000000 15 H 2.431306 3.662371 1.097199 1.802284 0.000000 16 O 3.184455 3.799044 1.398827 2.085591 2.085537 17 H 3.905143 4.722883 1.965091 2.390102 2.391380 18 N 2.129718 2.122548 1.516305 2.112074 2.112022 16 17 18 16 O 0.000000 17 H 0.969096 0.000000 18 N 2.343380 3.213761 0.000000 Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.437038 -0.871308 1.237814 2 1 0 1.369021 -1.438807 1.210810 3 1 0 0.413377 -0.224966 2.117759 4 1 0 -0.423990 -1.538153 1.233623 5 6 0 1.559814 0.940939 -0.000739 6 1 0 2.474942 0.346637 -0.000242 7 1 0 1.517696 1.562035 -0.898079 8 1 0 1.517681 1.563501 0.895584 9 6 0 0.436920 -0.873155 -1.236481 10 1 0 -0.424064 -1.540055 -1.231201 11 1 0 0.413088 -0.228118 -2.117381 12 1 0 1.368941 -1.440558 -1.208779 13 6 0 -0.885642 0.829837 -0.000601 14 1 0 -0.853539 1.455542 0.900120 15 1 0 -0.853353 1.454326 -0.902164 16 8 0 -1.960067 -0.065891 -0.000172 17 1 0 -2.805053 0.408602 0.001179 18 7 0 0.382429 -0.001534 0.000027 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5619508 2.7128921 2.7027398 Standard basis: 6-31+G(d,p) (6D, 7F) There are 174 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 174 basis functions, 276 primitive gaussians, 174 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 285.3156897963 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 174 RedAO= T NBF= 174 NBsUse= 174 1.00D-06 NBFU= 174 Initial guess read from the read-write file. 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.38D-02 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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) = -289.400385328 A.U. after 10 cycles Convg = 0.4259D-08 -V/T = 2.0098 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000298659 0.000089216 0.000507524 2 1 0.000690636 0.000871740 0.000542274 3 1 0.000638242 -0.000834495 -0.000393354 4 1 -0.000568648 0.000218159 -0.000190722 5 6 -0.000262813 0.000359539 0.000621233 6 1 -0.000243435 0.000533748 0.000925235 7 1 -0.000292790 0.000549610 -0.001024184 8 1 -0.000293029 -0.001161592 -0.000036123 9 6 0.000299507 0.000391336 0.000330099 10 1 -0.000571114 -0.000272958 0.000093742 11 1 0.000639377 0.000077410 -0.000919939 12 1 0.000689356 0.000035662 0.001025082 13 6 0.004791147 0.001181320 0.002052289 14 1 -0.000121542 -0.000773232 0.000158036 15 1 -0.000123247 0.000524524 -0.000589711 16 8 -0.004783267 -0.000545942 -0.000954622 17 1 -0.000467786 -0.000531845 -0.000918428 18 7 -0.000319252 -0.000712200 -0.001228429 ------------------------------------------------------------------- Cartesian Forces: Max 0.004791147 RMS 0.001131612 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005197071 RMS 0.000919279 Search for a local minimum. Step number 3 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -6.55D-04 DEPred=-8.53D-04 R= 7.67D-01 SS= 1.41D+00 RLast= 9.77D-02 DXNew= 8.4853D-01 2.9315D-01 Trust test= 7.67D-01 RLast= 9.77D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.01295 Eigenvalues --- 0.04736 0.04890 0.05045 0.05543 0.05791 Eigenvalues --- 0.05874 0.05878 0.05889 0.05945 0.05958 Eigenvalues --- 0.06281 0.10933 0.13429 0.14264 0.14449 Eigenvalues --- 0.15245 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16057 0.16342 Eigenvalues --- 0.26407 0.27797 0.28519 0.28615 0.31543 Eigenvalues --- 0.36827 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37281 Eigenvalues --- 0.38238 0.44484 0.55817 RFO step: Lambda=-1.89772870D-04 EMin= 2.29959368D-03 Quartic linear search produced a step of -0.16790. Iteration 1 RMS(Cart)= 0.01008158 RMS(Int)= 0.00004916 Iteration 2 RMS(Cart)= 0.00005712 RMS(Int)= 0.00000868 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000868 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06264 -0.00110 -0.00062 -0.00143 -0.00205 2.06059 R2 2.06372 -0.00101 -0.00068 -0.00111 -0.00180 2.06192 R3 2.05804 -0.00057 -0.00019 -0.00104 -0.00123 2.05681 R4 2.86068 0.00013 -0.00032 0.00119 0.00087 2.86154 R5 2.06201 -0.00093 -0.00067 -0.00096 -0.00163 2.06039 R6 2.06383 -0.00101 -0.00065 -0.00118 -0.00182 2.06200 R7 2.06383 -0.00101 -0.00065 -0.00118 -0.00182 2.06201 R8 2.84997 0.00110 0.00023 0.00297 0.00320 2.85318 R9 2.05805 -0.00057 -0.00019 -0.00104 -0.00123 2.05681 R10 2.06372 -0.00101 -0.00068 -0.00112 -0.00180 2.06192 R11 2.06264 -0.00110 -0.00062 -0.00143 -0.00205 2.06059 R12 2.86070 0.00013 -0.00032 0.00119 0.00086 2.86157 R13 2.07340 -0.00067 -0.00117 0.00047 -0.00070 2.07270 R14 2.07341 -0.00067 -0.00117 0.00047 -0.00070 2.07271 R15 2.64340 -0.00520 0.00218 -0.01405 -0.01188 2.63152 R16 2.86540 -0.00050 -0.00462 0.00727 0.00265 2.86805 R17 1.83133 -0.00116 -0.00049 -0.00085 -0.00134 1.82999 A1 1.92426 -0.00050 0.00112 -0.00376 -0.00266 1.92161 A2 1.93544 -0.00042 0.00021 -0.00273 -0.00253 1.93291 A3 1.88526 0.00072 -0.00021 0.00456 0.00434 1.88960 A4 1.92662 -0.00044 0.00056 -0.00411 -0.00354 1.92308 A5 1.89442 0.00055 -0.00050 0.00385 0.00334 1.89777 A6 1.89668 0.00014 -0.00125 0.00264 0.00139 1.89807 A7 1.92033 -0.00064 0.00132 -0.00587 -0.00456 1.91577 A8 1.92032 -0.00064 0.00132 -0.00587 -0.00455 1.91577 A9 1.89059 0.00055 -0.00183 0.00606 0.00423 1.89482 A10 1.92693 -0.00065 0.00066 -0.00427 -0.00362 1.92331 A11 1.90255 0.00072 -0.00079 0.00519 0.00439 1.90694 A12 1.90255 0.00072 -0.00079 0.00519 0.00439 1.90693 A13 1.92660 -0.00044 0.00056 -0.00411 -0.00354 1.92306 A14 1.93543 -0.00042 0.00021 -0.00273 -0.00252 1.93291 A15 1.89670 0.00014 -0.00125 0.00263 0.00138 1.89808 A16 1.92426 -0.00049 0.00112 -0.00375 -0.00265 1.92161 A17 1.89441 0.00055 -0.00051 0.00386 0.00335 1.89776 A18 1.88527 0.00072 -0.00021 0.00455 0.00433 1.88960 A19 1.92742 -0.00055 0.00255 -0.00429 -0.00172 1.92570 A20 1.96860 0.00136 0.00081 0.00320 0.00403 1.97263 A21 1.86279 0.00093 0.00147 -0.00014 0.00137 1.86416 A22 1.96852 0.00136 0.00081 0.00324 0.00406 1.97258 A23 1.86272 0.00093 0.00147 -0.00012 0.00139 1.86411 A24 1.86633 -0.00421 -0.00757 -0.00218 -0.00973 1.85661 A25 1.93499 -0.00006 -0.00447 0.00763 0.00316 1.93815 A26 1.90849 0.00035 0.00165 0.00441 0.00606 1.91455 A27 1.91321 0.00004 -0.00019 -0.00132 -0.00154 1.91167 A28 1.92360 -0.00050 -0.00212 -0.00446 -0.00660 1.91701 A29 1.90848 0.00035 0.00165 0.00441 0.00606 1.91454 A30 1.88624 0.00029 0.00117 0.00158 0.00276 1.88901 A31 1.92352 -0.00050 -0.00212 -0.00444 -0.00657 1.91695 D1 -1.05293 -0.00019 -0.00100 -0.00667 -0.00767 -1.06060 D2 1.03909 0.00046 0.00193 0.00063 0.00256 1.04164 D3 -3.12403 -0.00046 -0.00214 -0.00862 -0.01076 -3.13479 D4 1.03343 -0.00006 -0.00007 -0.00640 -0.00647 1.02696 D5 3.12545 0.00059 0.00287 0.00090 0.00376 3.12921 D6 -1.03767 -0.00033 -0.00121 -0.00835 -0.00956 -1.04722 D7 3.12921 -0.00019 -0.00040 -0.00756 -0.00797 3.12124 D8 -1.06196 0.00047 0.00253 -0.00027 0.00226 -1.05970 D9 1.05811 -0.00046 -0.00155 -0.00952 -0.01106 1.04705 D10 1.04736 0.00023 0.00092 0.00195 0.00287 1.05023 D11 -1.04756 -0.00023 -0.00090 -0.00181 -0.00271 -1.05028 D12 3.14155 0.00000 0.00001 0.00005 0.00006 -3.14158 D13 3.13673 0.00020 0.00099 0.00142 0.00241 3.13913 D14 1.04180 -0.00027 -0.00082 -0.00234 -0.00317 1.03863 D15 -1.05228 -0.00003 0.00008 -0.00048 -0.00040 -1.05267 D16 -1.04199 0.00027 0.00084 0.00247 0.00332 -1.03866 D17 -3.13691 -0.00020 -0.00097 -0.00129 -0.00226 -3.13917 D18 1.05220 0.00003 -0.00006 0.00058 0.00052 1.05271 D19 1.06189 -0.00047 -0.00252 0.00022 -0.00229 1.05960 D20 -3.12927 0.00019 0.00042 0.00752 0.00793 -3.12134 D21 -1.05823 0.00046 0.00156 0.00948 0.01104 -1.04719 D22 -3.12553 -0.00060 -0.00285 -0.00094 -0.00380 -3.12933 D23 -1.03351 0.00006 0.00008 0.00635 0.00643 -1.02708 D24 1.03753 0.00033 0.00122 0.00832 0.00953 1.04707 D25 -1.03917 -0.00046 -0.00193 -0.00067 -0.00259 -1.04176 D26 1.05286 0.00019 0.00101 0.00663 0.00764 1.06050 D27 3.12390 0.00046 0.00215 0.00860 0.01075 3.13464 D28 1.09727 0.00075 0.00243 -0.00027 0.00217 1.09944 D29 -1.10121 -0.00075 -0.00245 0.00027 -0.00220 -1.10341 D30 3.13969 0.00000 -0.00001 -0.00002 -0.00004 3.13965 D31 1.05391 0.00016 -0.00076 0.00641 0.00565 1.05956 D32 -1.03075 -0.00015 -0.00222 0.00270 0.00048 -1.03027 D33 -3.11535 -0.00045 -0.00369 -0.00104 -0.00471 -3.12006 D34 3.11510 0.00045 0.00374 0.00131 0.00504 3.12015 D35 1.03044 0.00015 0.00228 -0.00240 -0.00013 1.03031 D36 -1.05416 -0.00016 0.00082 -0.00614 -0.00532 -1.05948 D37 -1.05716 0.00031 0.00149 0.00389 0.00538 -1.05178 D38 3.14137 0.00000 0.00003 0.00017 0.00020 3.14157 D39 1.05677 -0.00030 -0.00143 -0.00356 -0.00499 1.05178 Item Value Threshold Converged? Maximum Force 0.005197 0.000450 NO RMS Force 0.000919 0.000300 NO Maximum Displacement 0.040987 0.001800 NO RMS Displacement 0.010087 0.001200 NO Predicted change in Energy=-1.191117D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.064444 0.560052 -1.235863 2 1 0 -0.305336 0.027857 -2.112813 3 1 0 -0.316373 1.582541 -1.229555 4 1 0 1.152707 0.564501 -1.218019 5 6 0 -1.949528 -0.147815 0.011729 6 1 0 -2.305584 -0.663072 -0.880745 7 1 0 -2.305028 -0.666217 0.903649 8 1 0 -2.305017 0.883817 0.008750 9 6 0 0.064429 -1.582222 0.001005 10 1 0 1.152694 -1.569022 0.013680 11 1 0 -0.316304 -2.087939 0.889734 12 1 0 -0.305448 -2.075634 -0.898298 13 6 0 0.047533 0.564302 1.245235 14 1 0 -0.362320 1.580895 1.205485 15 1 0 -0.362321 0.021481 2.105699 16 8 0 1.438902 0.535704 1.195771 17 1 0 1.823482 0.981574 1.964584 18 7 0 -0.439749 -0.154344 0.000429 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090417 0.000000 3 H 1.091121 1.788102 0.000000 4 H 1.088418 1.792912 1.787383 0.000000 5 C 2.472579 2.692194 2.683675 3.412263 0.000000 6 H 2.690571 2.448748 3.020166 3.685168 1.090309 7 H 3.419890 3.685044 3.682692 4.239348 1.091166 8 H 2.695966 3.038490 2.444651 3.682768 1.091167 9 C 2.473697 2.682779 3.416872 2.697923 2.472582 10 H 2.697888 3.032795 3.692715 2.463534 3.412275 11 H 3.416868 3.673145 4.238373 3.692702 2.683728 12 H 2.682836 2.428934 3.673159 3.032944 2.692143 13 C 2.481159 3.418885 2.700708 2.699820 2.452937 14 H 2.680379 3.664189 2.435475 3.033437 2.633007 15 H 3.411484 4.218901 3.682790 3.692869 2.632982 16 O 2.793308 3.774520 3.171603 2.430868 3.653849 17 H 3.676242 4.697510 3.891358 3.279154 4.395995 18 N 1.514262 2.125336 2.131866 2.130087 1.509836 6 7 8 9 10 6 H 0.000000 7 H 1.784398 0.000000 8 H 1.784395 1.789819 0.000000 9 C 2.690591 2.695952 3.419895 0.000000 10 H 3.685164 3.682790 4.239364 1.088419 0.000000 11 H 3.020278 2.444690 3.682723 1.091121 1.787372 12 H 2.448711 3.038387 3.685019 1.090418 1.792914 13 C 3.400499 2.676827 2.676840 2.481120 2.699848 14 H 3.628225 2.985755 2.385826 3.411480 3.692919 15 H 3.628185 2.385783 2.985780 2.680244 3.033399 16 O 4.446364 3.942963 3.942985 2.793251 2.430869 17 H 5.277304 4.570054 4.569392 3.677357 3.280476 18 N 2.125232 2.134733 2.134730 1.514275 2.130109 11 12 13 14 15 11 H 0.000000 12 H 1.788107 0.000000 13 C 2.700582 3.418858 0.000000 14 H 3.682684 4.218927 1.096823 0.000000 15 H 2.435229 3.664031 1.096829 1.800599 0.000000 16 O 3.171421 3.774516 1.392542 2.082527 2.082498 17 H 3.893058 4.698400 1.961014 2.390219 2.391533 18 N 2.131875 2.125348 1.517708 2.114051 2.114017 16 17 18 16 O 0.000000 17 H 0.968388 0.000000 18 N 2.331167 3.204751 0.000000 Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.419389 -0.874273 1.237626 2 1 0 1.337600 -1.462000 1.215797 3 1 0 0.406320 -0.231750 2.119408 4 1 0 -0.454173 -1.523521 1.233058 5 6 0 1.573407 0.928073 -0.000694 6 1 0 2.483767 0.328057 -0.000081 7 1 0 1.542531 1.550841 -0.896155 8 1 0 1.542371 1.552419 0.893663 9 6 0 0.419586 -0.876423 -1.236070 10 1 0 -0.453917 -1.525743 -1.230475 11 1 0 0.406534 -0.235428 -2.118964 12 1 0 1.337850 -1.464025 -1.213135 13 6 0 -0.877954 0.840141 -0.000855 14 1 0 -0.841898 1.466416 0.898867 15 1 0 -0.841692 1.464754 -0.901732 16 8 0 -1.946226 -0.053148 -0.000189 17 1 0 -2.792786 0.417074 0.001057 18 7 0 0.384389 -0.002432 0.000025 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5589357 2.7258946 2.7147419 Standard basis: 6-31+G(d,p) (6D, 7F) There are 174 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 174 basis functions, 276 primitive gaussians, 174 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 285.5844225263 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 174 RedAO= T NBF= 174 NBsUse= 174 1.00D-06 NBFU= 174 Initial guess read from the read-write file. 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.38D-02 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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) = -289.400509042 A.U. after 9 cycles Convg = 0.5172D-08 -V/T = 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000185570 0.000057259 0.000048217 2 1 0.000097739 0.000137750 0.000252415 3 1 0.000069302 -0.000300864 0.000040463 4 1 -0.000251260 -0.000089098 0.000055445 5 6 0.000280420 0.000002671 0.000004877 6 1 0.000244634 0.000082257 0.000142580 7 1 0.000277641 0.000118873 -0.000205503 8 1 0.000277647 -0.000238209 0.000000689 9 6 -0.000185709 0.000014009 0.000072986 10 1 -0.000249939 0.000093309 -0.000049582 11 1 0.000068912 0.000185482 -0.000240653 12 1 0.000098714 0.000149588 0.000245489 13 6 0.001236408 0.000518160 0.000893445 14 1 -0.000242959 -0.000392199 0.000006247 15 1 -0.000243221 0.000201281 -0.000337256 16 8 -0.000533226 0.000146384 0.000256067 17 1 -0.000071232 -0.000253366 -0.000436160 18 7 -0.000688301 -0.000433287 -0.000749764 ------------------------------------------------------------------- Cartesian Forces: Max 0.001236408 RMS 0.000330980 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001081852 RMS 0.000222964 Search for a local minimum. Step number 4 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.24D-04 DEPred=-1.19D-04 R= 1.04D+00 SS= 1.41D+00 RLast= 4.46D-02 DXNew= 8.4853D-01 1.3374D-01 Trust test= 1.04D+00 RLast= 4.46D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00230 0.00230 0.00230 0.00232 0.01295 Eigenvalues --- 0.04716 0.04866 0.04973 0.05600 0.05738 Eigenvalues --- 0.05845 0.05847 0.05855 0.05904 0.05908 Eigenvalues --- 0.06207 0.10481 0.13385 0.14272 0.14479 Eigenvalues --- 0.15117 0.15976 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16050 0.17451 Eigenvalues --- 0.24890 0.27648 0.28519 0.29058 0.33557 Eigenvalues --- 0.36832 0.37187 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37259 Eigenvalues --- 0.37581 0.42368 0.55376 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-8.73451663D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.04040 -0.04040 Iteration 1 RMS(Cart)= 0.00199360 RMS(Int)= 0.00000290 Iteration 2 RMS(Cart)= 0.00000259 RMS(Int)= 0.00000149 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000149 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06059 -0.00030 -0.00008 -0.00083 -0.00091 2.05968 R2 2.06192 -0.00031 -0.00007 -0.00081 -0.00088 2.06104 R3 2.05681 -0.00025 -0.00005 -0.00071 -0.00076 2.05605 R4 2.86154 -0.00050 0.00003 -0.00178 -0.00175 2.85979 R5 2.06039 -0.00023 -0.00007 -0.00060 -0.00066 2.05972 R6 2.06200 -0.00032 -0.00007 -0.00085 -0.00092 2.06108 R7 2.06201 -0.00032 -0.00007 -0.00085 -0.00092 2.06108 R8 2.85318 -0.00108 0.00013 -0.00388 -0.00376 2.84942 R9 2.05681 -0.00025 -0.00005 -0.00071 -0.00076 2.05606 R10 2.06192 -0.00031 -0.00007 -0.00081 -0.00088 2.06104 R11 2.06059 -0.00030 -0.00008 -0.00083 -0.00091 2.05968 R12 2.86157 -0.00051 0.00003 -0.00178 -0.00175 2.85982 R13 2.07270 -0.00027 -0.00003 -0.00057 -0.00059 2.07210 R14 2.07271 -0.00027 -0.00003 -0.00057 -0.00060 2.07211 R15 2.63152 -0.00060 -0.00048 -0.00258 -0.00306 2.62847 R16 2.86805 0.00047 0.00011 0.00264 0.00274 2.87080 R17 1.82999 -0.00049 -0.00005 -0.00090 -0.00095 1.82904 A1 1.92161 0.00003 -0.00011 0.00000 -0.00011 1.92150 A2 1.93291 0.00004 -0.00010 -0.00004 -0.00015 1.93276 A3 1.88960 0.00001 0.00018 0.00030 0.00048 1.89008 A4 1.92308 0.00010 -0.00014 0.00039 0.00024 1.92332 A5 1.89777 -0.00005 0.00014 -0.00002 0.00012 1.89788 A6 1.89807 -0.00013 0.00006 -0.00064 -0.00058 1.89749 A7 1.91577 0.00019 -0.00018 0.00076 0.00057 1.91634 A8 1.91577 0.00019 -0.00018 0.00076 0.00057 1.91634 A9 1.89482 -0.00019 0.00017 -0.00071 -0.00054 1.89428 A10 1.92331 0.00019 -0.00015 0.00095 0.00081 1.92412 A11 1.90694 -0.00019 0.00018 -0.00090 -0.00073 1.90621 A12 1.90693 -0.00019 0.00018 -0.00090 -0.00072 1.90621 A13 1.92306 0.00010 -0.00014 0.00039 0.00025 1.92331 A14 1.93291 0.00004 -0.00010 -0.00005 -0.00015 1.93276 A15 1.89808 -0.00013 0.00006 -0.00064 -0.00059 1.89749 A16 1.92161 0.00003 -0.00011 0.00000 -0.00011 1.92151 A17 1.89776 -0.00005 0.00014 -0.00002 0.00011 1.89787 A18 1.88960 0.00001 0.00017 0.00031 0.00049 1.89008 A19 1.92570 -0.00011 -0.00007 -0.00227 -0.00235 1.92335 A20 1.97263 0.00033 0.00016 0.00319 0.00335 1.97598 A21 1.86416 -0.00011 0.00006 -0.00191 -0.00186 1.86230 A22 1.97258 0.00033 0.00016 0.00316 0.00332 1.97590 A23 1.86411 -0.00011 0.00006 -0.00193 -0.00188 1.86223 A24 1.85661 -0.00039 -0.00039 -0.00080 -0.00119 1.85542 A25 1.93815 0.00024 0.00013 0.00250 0.00263 1.94078 A26 1.91455 -0.00004 0.00024 -0.00039 -0.00015 1.91440 A27 1.91167 0.00007 -0.00006 0.00052 0.00045 1.91212 A28 1.91701 -0.00002 -0.00027 0.00001 -0.00026 1.91675 A29 1.91454 -0.00004 0.00024 -0.00039 -0.00015 1.91439 A30 1.88901 0.00005 0.00011 0.00026 0.00037 1.88937 A31 1.91695 -0.00002 -0.00027 -0.00001 -0.00027 1.91668 D1 -1.06060 0.00001 -0.00031 0.00263 0.00232 -1.05829 D2 1.04164 -0.00002 0.00010 0.00222 0.00232 1.04397 D3 -3.13479 -0.00001 -0.00043 0.00255 0.00211 -3.13268 D4 1.02696 0.00003 -0.00026 0.00279 0.00253 1.02949 D5 3.12921 0.00000 0.00015 0.00238 0.00254 3.13175 D6 -1.04722 0.00000 -0.00039 0.00271 0.00233 -1.04490 D7 3.12124 0.00003 -0.00032 0.00287 0.00255 3.12379 D8 -1.05970 0.00000 0.00009 0.00247 0.00256 -1.05714 D9 1.04705 0.00001 -0.00045 0.00279 0.00235 1.04940 D10 1.05023 0.00002 0.00012 0.00006 0.00017 1.05040 D11 -1.05028 -0.00002 -0.00011 -0.00009 -0.00020 -1.05047 D12 -3.14158 0.00000 0.00000 -0.00001 0.00000 -3.14158 D13 3.13913 0.00002 0.00010 0.00002 0.00012 3.13925 D14 1.03863 -0.00002 -0.00013 -0.00012 -0.00025 1.03838 D15 -1.05267 0.00000 -0.00002 -0.00004 -0.00006 -1.05273 D16 -1.03866 0.00002 0.00013 0.00009 0.00022 -1.03844 D17 -3.13917 -0.00002 -0.00009 -0.00006 -0.00015 -3.13932 D18 1.05271 0.00000 0.00002 0.00002 0.00004 1.05276 D19 1.05960 0.00000 -0.00009 -0.00237 -0.00246 1.05713 D20 -3.12134 -0.00003 0.00032 -0.00278 -0.00246 -3.12379 D21 -1.04719 -0.00001 0.00045 -0.00271 -0.00226 -1.04945 D22 -3.12933 0.00000 -0.00015 -0.00229 -0.00245 -3.13178 D23 -1.02708 -0.00003 0.00026 -0.00270 -0.00244 -1.02952 D24 1.04707 0.00000 0.00039 -0.00263 -0.00224 1.04482 D25 -1.04176 0.00002 -0.00010 -0.00212 -0.00223 -1.04398 D26 1.06050 -0.00001 0.00031 -0.00253 -0.00222 1.05827 D27 3.13464 0.00001 0.00043 -0.00246 -0.00203 3.13262 D28 1.09944 0.00020 0.00009 0.00111 0.00120 1.10065 D29 -1.10341 -0.00020 -0.00009 -0.00110 -0.00119 -1.10460 D30 3.13965 0.00000 0.00000 0.00003 0.00003 3.13968 D31 1.05956 0.00009 0.00023 0.00161 0.00184 1.06140 D32 -1.03027 0.00012 0.00002 0.00193 0.00195 -1.02833 D33 -3.12006 0.00015 -0.00019 0.00226 0.00206 -3.11800 D34 3.12015 -0.00015 0.00020 -0.00296 -0.00275 3.11739 D35 1.03031 -0.00012 -0.00001 -0.00264 -0.00265 1.02767 D36 -1.05948 -0.00009 -0.00022 -0.00231 -0.00253 -1.06201 D37 -1.05178 -0.00003 0.00022 -0.00070 -0.00048 -1.05226 D38 3.14157 0.00000 0.00001 -0.00038 -0.00037 3.14120 D39 1.05178 0.00003 -0.00020 -0.00005 -0.00025 1.05153 Item Value Threshold Converged? Maximum Force 0.001082 0.000450 NO RMS Force 0.000223 0.000300 YES Maximum Displacement 0.005431 0.001800 NO RMS Displacement 0.001993 0.001200 NO Predicted change in Energy=-9.651176D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.063795 0.559889 -1.235121 2 1 0 -0.307236 0.029684 -2.112147 3 1 0 -0.314997 1.582623 -1.227503 4 1 0 1.151672 0.562074 -1.217864 5 6 0 -1.947872 -0.148263 0.011058 6 1 0 -2.302878 -0.663539 -0.881393 7 1 0 -2.302605 -0.666690 0.902673 8 1 0 -2.302697 0.883081 0.007913 9 6 0 0.063917 -1.581392 0.001235 10 1 0 1.151796 -1.567454 0.011692 11 1 0 -0.314768 -2.086121 0.890827 12 1 0 -0.307128 -2.075918 -0.896388 13 6 0 0.047669 0.564941 1.246190 14 1 0 -0.364689 1.580152 1.205697 15 1 0 -0.365195 0.022562 2.105090 16 8 0 1.437354 0.535190 1.195566 17 1 0 1.825123 0.980069 1.962715 18 7 0 -0.440075 -0.154431 0.000214 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089934 0.000000 3 H 1.090654 1.787254 0.000000 4 H 1.088016 1.792092 1.786821 0.000000 5 C 2.470070 2.689117 2.682588 3.409106 0.000000 6 H 2.687571 2.444974 3.019388 3.680931 1.089958 7 H 3.416798 3.681789 3.680712 4.235395 1.090678 8 H 2.692558 3.033942 2.442655 3.679435 1.090679 9 C 2.472582 2.683227 3.415314 2.695156 2.470071 10 H 2.695158 3.031553 3.689183 2.459004 3.409112 11 H 3.415308 3.673491 4.236390 3.689168 2.682595 12 H 2.683245 2.431384 3.673502 3.031575 2.689118 13 C 2.481368 3.419193 2.699325 2.700072 2.452834 14 H 2.679949 3.662695 2.433708 3.034712 2.630789 15 H 3.410244 4.217641 3.680011 3.692422 2.630403 16 O 2.792045 3.773605 3.168456 2.430428 3.651017 17 H 3.674913 4.696242 3.888531 3.277856 4.395178 18 N 1.513338 2.124527 2.130796 2.128557 1.507849 6 7 8 9 10 6 H 0.000000 7 H 1.784069 0.000000 8 H 1.784067 1.789521 0.000000 9 C 2.687602 2.692526 3.416802 0.000000 10 H 3.680956 3.679417 4.235405 1.088019 0.000000 11 H 3.019451 2.442626 3.680700 1.090653 1.786813 12 H 2.445007 3.033888 3.681811 1.089934 1.792095 13 C 3.400124 2.675576 2.675587 2.481315 2.700035 14 H 3.625834 2.982556 2.382535 3.410248 3.692261 15 H 3.625525 2.382107 2.982039 2.680114 3.035083 16 O 4.442977 3.939238 3.939484 2.791536 2.429858 17 H 5.275490 4.568768 4.568321 3.675641 3.278679 18 N 2.122842 2.132102 2.132100 1.513350 2.128572 11 12 13 14 15 11 H 0.000000 12 H 1.787260 0.000000 13 C 2.699217 3.419160 0.000000 14 H 3.680107 4.217691 1.096508 0.000000 15 H 2.433829 3.662767 1.096514 1.798608 0.000000 16 O 3.167659 3.773244 1.390925 2.083124 2.083076 17 H 3.889679 4.696810 1.960888 2.393418 2.394699 18 N 2.130802 2.124543 1.519160 2.113681 2.113631 16 17 18 16 O 0.000000 17 H 0.967885 0.000000 18 N 2.330061 3.204626 0.000000 Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.420488 -0.873367 1.236956 2 1 0 1.339681 -1.458711 1.216656 3 1 0 0.404576 -0.231219 2.118386 4 1 0 -0.451147 -1.524515 1.230774 5 6 0 1.571585 0.927766 -0.000841 6 1 0 2.481681 0.327989 -0.000488 7 1 0 1.539529 1.549941 -0.896078 8 1 0 1.539749 1.551324 0.893442 9 6 0 0.420142 -0.875214 -1.235626 10 1 0 -0.451485 -1.526363 -1.228229 11 1 0 0.403952 -0.234376 -2.118003 12 1 0 1.339348 -1.460518 -1.214727 13 6 0 -0.879677 0.839961 -0.000487 14 1 0 -0.841274 1.466616 0.898490 15 1 0 -0.841084 1.465674 -0.900119 16 8 0 -1.944794 -0.054575 -0.000191 17 1 0 -2.793149 0.411357 0.001236 18 7 0 0.384678 -0.002211 0.000025 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5641603 2.7285338 2.7177249 Standard basis: 6-31+G(d,p) (6D, 7F) There are 174 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 174 basis functions, 276 primitive gaussians, 174 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 285.7298179156 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 174 RedAO= T NBF= 174 NBsUse= 174 1.00D-06 NBFU= 174 Initial guess read from the read-write file. 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -289.400518971 A.U. after 8 cycles Convg = 0.3972D-08 -V/T = 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000029799 0.000056470 0.000062859 2 1 -0.000012055 -0.000048706 -0.000010981 3 1 -0.000018635 0.000000697 0.000022617 4 1 0.000025954 -0.000003319 -0.000024878 5 6 -0.000011184 0.000015878 0.000026407 6 1 0.000005776 -0.000001413 -0.000003276 7 1 -0.000019265 0.000001010 0.000014673 8 1 -0.000019296 0.000013228 0.000009057 9 6 0.000031866 0.000023332 0.000078670 10 1 0.000023074 -0.000021492 -0.000015513 11 1 -0.000017531 0.000019582 0.000012567 12 1 -0.000014225 0.000015960 -0.000047961 13 6 0.000076742 0.000104687 0.000188655 14 1 -0.000001756 -0.000016675 -0.000017694 15 1 -0.000001735 -0.000007043 -0.000022453 16 8 0.000059284 0.000023407 0.000032681 17 1 0.000007309 -0.000008755 -0.000016450 18 7 -0.000144122 -0.000166849 -0.000288980 ------------------------------------------------------------------- Cartesian Forces: Max 0.000288980 RMS 0.000063683 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000227754 RMS 0.000032007 Search for a local minimum. Step number 5 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -9.93D-06 DEPred=-9.65D-06 R= 1.03D+00 SS= 1.41D+00 RLast= 1.51D-02 DXNew= 8.4853D-01 4.5402D-02 Trust test= 1.03D+00 RLast= 1.51D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00230 0.00230 0.00230 0.00234 0.01295 Eigenvalues --- 0.04701 0.04847 0.04866 0.05607 0.05744 Eigenvalues --- 0.05852 0.05857 0.05864 0.05902 0.05911 Eigenvalues --- 0.06243 0.10195 0.13377 0.14276 0.14458 Eigenvalues --- 0.15216 0.15975 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16043 0.16272 0.17469 Eigenvalues --- 0.23708 0.27406 0.28519 0.29326 0.34816 Eigenvalues --- 0.36672 0.37216 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37244 0.37321 Eigenvalues --- 0.37652 0.43675 0.55386 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-1.79701692D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.00927 -0.00954 0.00028 Iteration 1 RMS(Cart)= 0.00056232 RMS(Int)= 0.00000023 Iteration 2 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05968 0.00004 -0.00001 0.00008 0.00007 2.05975 R2 2.06104 0.00001 -0.00001 0.00001 0.00000 2.06104 R3 2.05605 0.00003 -0.00001 0.00007 0.00006 2.05611 R4 2.85979 -0.00003 -0.00002 -0.00014 -0.00016 2.85963 R5 2.05972 0.00000 -0.00001 0.00000 0.00000 2.05972 R6 2.06108 0.00002 -0.00001 0.00003 0.00002 2.06111 R7 2.06108 0.00002 -0.00001 0.00003 0.00003 2.06111 R8 2.84942 0.00004 -0.00004 0.00010 0.00006 2.84948 R9 2.05606 0.00002 -0.00001 0.00006 0.00005 2.05611 R10 2.06104 0.00001 -0.00001 0.00001 0.00000 2.06104 R11 2.05968 0.00004 -0.00001 0.00008 0.00007 2.05975 R12 2.85982 -0.00003 -0.00002 -0.00014 -0.00015 2.85966 R13 2.07210 -0.00001 -0.00001 -0.00003 -0.00004 2.07206 R14 2.07211 -0.00001 -0.00001 -0.00003 -0.00004 2.07208 R15 2.62847 0.00006 -0.00003 -0.00002 -0.00004 2.62843 R16 2.87080 0.00023 0.00002 0.00085 0.00087 2.87167 R17 1.82904 -0.00001 -0.00001 -0.00004 -0.00005 1.82899 A1 1.92150 0.00003 0.00000 0.00016 0.00016 1.92166 A2 1.93276 0.00000 0.00000 -0.00009 -0.00009 1.93267 A3 1.89008 -0.00005 0.00000 -0.00031 -0.00031 1.88977 A4 1.92332 0.00001 0.00000 0.00014 0.00015 1.92347 A5 1.89788 -0.00004 0.00000 -0.00018 -0.00018 1.89770 A6 1.89749 0.00004 -0.00001 0.00027 0.00027 1.89776 A7 1.91634 0.00000 0.00001 -0.00004 -0.00003 1.91631 A8 1.91634 0.00000 0.00001 -0.00004 -0.00003 1.91631 A9 1.89428 -0.00002 -0.00001 -0.00014 -0.00015 1.89414 A10 1.92412 -0.00002 0.00001 -0.00010 -0.00009 1.92402 A11 1.90621 0.00002 -0.00001 0.00016 0.00016 1.90637 A12 1.90621 0.00002 -0.00001 0.00016 0.00015 1.90636 A13 1.92331 0.00001 0.00000 0.00014 0.00014 1.92345 A14 1.93276 0.00000 0.00000 -0.00009 -0.00009 1.93267 A15 1.89749 0.00004 -0.00001 0.00030 0.00029 1.89778 A16 1.92151 0.00004 0.00000 0.00016 0.00016 1.92167 A17 1.89787 -0.00004 0.00000 -0.00019 -0.00019 1.89769 A18 1.89008 -0.00005 0.00000 -0.00033 -0.00033 1.88976 A19 1.92335 0.00002 -0.00002 0.00001 -0.00001 1.92334 A20 1.97598 -0.00001 0.00003 0.00014 0.00017 1.97615 A21 1.86230 -0.00004 -0.00002 -0.00030 -0.00032 1.86198 A22 1.97590 -0.00001 0.00003 0.00020 0.00023 1.97613 A23 1.86223 -0.00003 -0.00002 -0.00027 -0.00028 1.86195 A24 1.85542 0.00007 -0.00001 0.00017 0.00016 1.85558 A25 1.94078 0.00002 0.00002 0.00017 0.00019 1.94097 A26 1.91440 0.00001 0.00000 0.00019 0.00019 1.91459 A27 1.91212 0.00001 0.00000 0.00015 0.00015 1.91227 A28 1.91675 -0.00001 0.00000 -0.00026 -0.00026 1.91649 A29 1.91439 0.00000 0.00000 0.00019 0.00019 1.91458 A30 1.88937 0.00000 0.00000 -0.00005 -0.00005 1.88932 A31 1.91668 -0.00001 0.00000 -0.00022 -0.00022 1.91646 D1 -1.05829 -0.00001 0.00002 -0.00131 -0.00128 -1.05957 D2 1.04397 0.00001 0.00002 -0.00086 -0.00084 1.04312 D3 -3.13268 -0.00001 0.00002 -0.00120 -0.00118 -3.13386 D4 1.02949 -0.00001 0.00003 -0.00140 -0.00137 1.02812 D5 3.13175 0.00000 0.00002 -0.00095 -0.00093 3.13081 D6 -1.04490 -0.00001 0.00002 -0.00129 -0.00127 -1.04617 D7 3.12379 0.00000 0.00003 -0.00117 -0.00114 3.12265 D8 -1.05714 0.00001 0.00002 -0.00073 -0.00070 -1.05785 D9 1.04940 0.00000 0.00002 -0.00106 -0.00104 1.04836 D10 1.05040 0.00001 0.00000 0.00011 0.00011 1.05052 D11 -1.05047 -0.00001 0.00000 -0.00030 -0.00031 -1.05078 D12 -3.14158 0.00000 0.00000 -0.00012 -0.00012 3.14148 D13 3.13925 0.00001 0.00000 0.00008 0.00008 3.13933 D14 1.03838 -0.00001 0.00000 -0.00034 -0.00034 1.03804 D15 -1.05273 0.00000 0.00000 -0.00015 -0.00016 -1.05289 D16 -1.03844 0.00001 0.00000 0.00015 0.00015 -1.03829 D17 -3.13932 -0.00001 0.00000 -0.00027 -0.00027 -3.13959 D18 1.05276 0.00000 0.00000 -0.00008 -0.00008 1.05267 D19 1.05713 -0.00001 -0.00002 0.00045 0.00043 1.05756 D20 -3.12379 0.00000 -0.00002 0.00089 0.00087 -3.12293 D21 -1.04945 0.00000 -0.00002 0.00081 0.00078 -1.04867 D22 -3.13178 0.00000 -0.00002 0.00068 0.00066 -3.13112 D23 -1.02952 0.00001 -0.00002 0.00112 0.00110 -1.02842 D24 1.04482 0.00001 -0.00002 0.00104 0.00102 1.04584 D25 -1.04398 -0.00001 -0.00002 0.00057 0.00055 -1.04343 D26 1.05827 0.00001 -0.00002 0.00102 0.00099 1.05927 D27 3.13262 0.00001 -0.00002 0.00094 0.00091 3.13353 D28 1.10065 0.00001 0.00001 0.00013 0.00014 1.10079 D29 -1.10460 -0.00001 -0.00001 -0.00017 -0.00018 -1.10478 D30 3.13968 0.00000 0.00000 -0.00006 -0.00006 3.13962 D31 1.06140 0.00001 0.00002 0.00075 0.00076 1.06216 D32 -1.02833 0.00001 0.00002 0.00070 0.00072 -1.02761 D33 -3.11800 0.00001 0.00002 0.00063 0.00065 -3.11735 D34 3.11739 -0.00001 -0.00003 0.00048 0.00045 3.11784 D35 1.02767 -0.00001 -0.00002 0.00043 0.00041 1.02807 D36 -1.06201 -0.00001 -0.00002 0.00036 0.00034 -1.06167 D37 -1.05226 0.00000 -0.00001 0.00066 0.00065 -1.05161 D38 3.14120 0.00000 0.00000 0.00061 0.00061 -3.14138 D39 1.05153 0.00000 0.00000 0.00054 0.00054 1.05206 Item Value Threshold Converged? Maximum Force 0.000228 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.001922 0.001800 NO RMS Displacement 0.000562 0.001200 YES Predicted change in Energy=-2.245254D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.063896 0.559825 -1.235061 2 1 0 -0.306369 0.028938 -2.112046 3 1 0 -0.315835 1.582212 -1.227740 4 1 0 1.151797 0.562849 -1.217462 5 6 0 -1.947991 -0.148132 0.011109 6 1 0 -2.303089 -0.663246 -0.881398 7 1 0 -2.302855 -0.666611 0.902656 8 1 0 -2.302770 0.883242 0.008115 9 6 0 0.063781 -1.581494 0.001220 10 1 0 1.151685 -1.567885 0.012395 11 1 0 -0.315785 -2.086217 0.890438 12 1 0 -0.306748 -2.075589 -0.896900 13 6 0 0.047992 0.564891 1.246335 14 1 0 -0.364956 1.579846 1.205967 15 1 0 -0.364659 0.022136 2.105077 16 8 0 1.437654 0.535710 1.195346 17 1 0 1.825601 0.980587 1.962374 18 7 0 -0.440166 -0.154603 0.000030 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089973 0.000000 3 H 1.090653 1.787385 0.000000 4 H 1.088048 1.792091 1.786939 0.000000 5 C 2.470189 2.689621 2.681934 3.409336 0.000000 6 H 2.687675 2.445507 3.018479 3.681370 1.089956 7 H 3.416941 3.682142 3.680223 4.235693 1.090690 8 H 2.692804 3.034886 2.442091 3.679501 1.090692 9 C 2.472577 2.682610 3.415185 2.695770 2.470193 10 H 2.695659 3.031338 3.689804 2.460198 3.409353 11 H 3.415178 3.672721 4.236041 3.689796 2.682068 12 H 2.682749 2.430147 3.672744 3.031744 2.689470 13 C 2.481452 3.419289 2.699696 2.699757 2.453189 14 H 2.680107 3.663053 2.434204 3.034441 2.630512 15 H 3.410174 4.217531 3.680203 3.692056 2.630710 16 O 2.791893 3.773231 3.168791 2.429834 3.651390 17 H 3.674810 4.695937 3.889026 3.277175 4.395616 18 N 1.513253 2.124253 2.130587 2.128702 1.507880 6 7 8 9 10 6 H 0.000000 7 H 1.784057 0.000000 8 H 1.784057 1.789482 0.000000 9 C 2.687800 2.692687 3.416948 0.000000 10 H 3.681399 3.679498 4.235717 1.088046 0.000000 11 H 3.018878 2.442105 3.680256 1.090653 1.786924 12 H 2.445472 3.034479 3.682097 1.089973 1.792096 13 C 3.400463 2.676040 2.675933 2.481437 2.699903 14 H 3.625592 2.982284 2.382274 3.410176 3.692292 15 H 3.625782 2.382602 2.982453 2.679814 3.034268 16 O 4.443368 3.939879 3.939678 2.792135 2.430280 17 H 5.275917 4.569508 4.568593 3.676193 3.278916 18 N 2.122761 2.132251 2.132248 1.513269 2.128734 11 12 13 14 15 11 H 0.000000 12 H 1.787393 0.000000 13 C 2.699512 3.419274 0.000000 14 H 3.679944 4.217540 1.096489 0.000000 15 H 2.433698 3.662741 1.096495 1.798571 0.000000 16 O 3.168914 3.773502 1.390903 2.083203 2.083195 17 H 3.890998 4.697081 1.960971 2.393700 2.395043 18 N 2.130594 2.124258 1.519621 2.113824 2.113803 16 17 18 16 O 0.000000 17 H 0.967858 0.000000 18 N 2.330562 3.205175 0.000000 Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.420008 -0.872856 1.237334 2 1 0 1.338728 -1.459011 1.216943 3 1 0 0.404927 -0.230071 2.118313 4 1 0 -0.452146 -1.523367 1.231769 5 6 0 1.571741 0.927800 -0.000803 6 1 0 2.481830 0.328014 0.000242 7 1 0 1.540145 1.549580 -0.896345 8 1 0 1.539596 1.551859 0.893136 9 6 0 0.420574 -0.875760 -1.235241 10 1 0 -0.451419 -1.526473 -1.228427 11 1 0 0.405581 -0.235041 -2.117725 12 1 0 1.339438 -1.461630 -1.213203 13 6 0 -0.879875 0.839962 -0.001280 14 1 0 -0.841176 1.467370 0.897136 15 1 0 -0.840945 1.464869 -0.901434 16 8 0 -1.945045 -0.054478 -0.000186 17 1 0 -2.793429 0.411346 0.000855 18 7 0 0.384935 -0.002357 0.000024 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5641311 2.7281002 2.7172306 Standard basis: 6-31+G(d,p) (6D, 7F) There are 174 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 174 basis functions, 276 primitive gaussians, 174 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 285.7169878251 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 174 RedAO= T NBF= 174 NBsUse= 174 1.00D-06 NBFU= 174 Initial guess read from the read-write file. 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -289.400519178 A.U. after 6 cycles Convg = 0.9387D-08 -V/T = 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000018190 0.000020597 0.000008069 2 1 -0.000003797 -0.000003610 -0.000016724 3 1 -0.000001821 0.000004178 -0.000001643 4 1 0.000001372 -0.000010370 -0.000003527 5 6 0.000008518 -0.000000063 0.000003368 6 1 -0.000004257 -0.000003973 -0.000006363 7 1 0.000003176 -0.000001144 0.000012491 8 1 0.000002995 0.000009553 0.000004534 9 6 -0.000021479 0.000002025 0.000023352 10 1 0.000006523 0.000004593 -0.000011012 11 1 -0.000002834 -0.000004461 0.000001451 12 1 -0.000000414 -0.000014219 -0.000011556 13 6 -0.000022146 0.000048295 0.000070411 14 1 0.000017845 0.000002600 -0.000009342 15 1 0.000018186 -0.000010510 -0.000004045 16 8 0.000008261 -0.000019730 -0.000018631 17 1 0.000000024 0.000005423 0.000011490 18 7 0.000008039 -0.000029184 -0.000052324 ------------------------------------------------------------------- Cartesian Forces: Max 0.000070411 RMS 0.000017507 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000062785 RMS 0.000009289 Search for a local minimum. Step number 6 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -2.07D-07 DEPred=-2.25D-07 R= 9.22D-01 Trust test= 9.22D-01 RLast= 4.78D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00227 0.00230 0.00230 0.00264 0.01295 Eigenvalues --- 0.04456 0.04865 0.05144 0.05640 0.05767 Eigenvalues --- 0.05778 0.05852 0.05857 0.05904 0.05944 Eigenvalues --- 0.06396 0.09838 0.13377 0.14272 0.14392 Eigenvalues --- 0.15216 0.15856 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16050 0.17361 0.17733 Eigenvalues --- 0.20998 0.27575 0.28522 0.29785 0.34427 Eigenvalues --- 0.36376 0.37172 0.37219 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37233 0.37304 Eigenvalues --- 0.37622 0.42065 0.55538 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-1.82878543D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.98849 0.01765 -0.00826 0.00212 Iteration 1 RMS(Cart)= 0.00044373 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05975 0.00002 0.00000 0.00005 0.00005 2.05980 R2 2.06104 0.00000 0.00000 0.00001 0.00001 2.06104 R3 2.05611 0.00000 0.00000 0.00002 0.00002 2.05613 R4 2.85963 0.00001 -0.00001 0.00002 0.00001 2.85964 R5 2.05972 0.00001 0.00000 0.00003 0.00003 2.05975 R6 2.06111 0.00001 0.00000 0.00002 0.00002 2.06113 R7 2.06111 0.00001 0.00000 0.00002 0.00002 2.06113 R8 2.84948 -0.00001 -0.00003 0.00000 -0.00003 2.84945 R9 2.05611 0.00001 0.00000 0.00003 0.00003 2.05614 R10 2.06104 0.00000 0.00000 0.00001 0.00001 2.06104 R11 2.05975 0.00001 0.00000 0.00005 0.00005 2.05980 R12 2.85966 0.00001 -0.00001 0.00001 -0.00001 2.85966 R13 2.07206 0.00000 0.00000 -0.00001 -0.00001 2.07205 R14 2.07208 0.00000 0.00000 -0.00001 -0.00002 2.07206 R15 2.62843 0.00000 0.00001 -0.00003 -0.00002 2.62841 R16 2.87167 0.00006 0.00000 0.00034 0.00034 2.87200 R17 1.82899 0.00001 0.00000 0.00002 0.00001 1.82900 A1 1.92166 0.00000 0.00000 0.00001 0.00002 1.92167 A2 1.93267 0.00000 0.00001 -0.00008 -0.00008 1.93259 A3 1.88977 0.00001 0.00000 0.00002 0.00002 1.88979 A4 1.92347 0.00000 0.00001 0.00004 0.00005 1.92352 A5 1.89770 0.00000 0.00000 0.00002 0.00001 1.89771 A6 1.89776 -0.00001 -0.00001 -0.00001 -0.00002 1.89773 A7 1.91631 0.00000 0.00001 0.00001 0.00003 1.91634 A8 1.91631 0.00000 0.00001 0.00001 0.00002 1.91633 A9 1.89414 0.00000 -0.00001 0.00000 -0.00001 1.89412 A10 1.92402 0.00000 0.00001 -0.00002 -0.00001 1.92402 A11 1.90637 -0.00001 -0.00002 0.00000 -0.00002 1.90635 A12 1.90636 -0.00001 -0.00002 0.00000 -0.00001 1.90635 A13 1.92345 0.00000 0.00001 0.00005 0.00006 1.92350 A14 1.93267 -0.00001 0.00001 -0.00009 -0.00009 1.93259 A15 1.89778 -0.00001 -0.00001 -0.00004 -0.00005 1.89773 A16 1.92167 -0.00001 0.00000 0.00001 0.00002 1.92168 A17 1.89769 0.00000 0.00000 0.00002 0.00002 1.89771 A18 1.88976 0.00002 0.00000 0.00005 0.00005 1.88981 A19 1.92334 0.00001 -0.00001 0.00017 0.00016 1.92350 A20 1.97615 0.00000 0.00001 0.00000 0.00002 1.97616 A21 1.86198 0.00000 -0.00001 0.00001 0.00000 1.86198 A22 1.97613 -0.00001 0.00001 -0.00009 -0.00008 1.97605 A23 1.86195 0.00000 -0.00001 -0.00005 -0.00006 1.86188 A24 1.85558 0.00000 0.00001 -0.00005 -0.00004 1.85554 A25 1.94097 -0.00002 0.00001 -0.00010 -0.00009 1.94088 A26 1.91459 0.00000 -0.00002 0.00002 0.00000 1.91459 A27 1.91227 0.00001 0.00000 0.00013 0.00013 1.91240 A28 1.91649 0.00000 0.00002 -0.00001 0.00001 1.91650 A29 1.91458 0.00000 -0.00002 0.00002 0.00000 1.91457 A30 1.88932 0.00000 0.00000 -0.00008 -0.00009 1.88924 A31 1.91646 0.00000 0.00001 -0.00007 -0.00006 1.91640 D1 -1.05957 0.00000 0.00005 0.00022 0.00026 -1.05931 D2 1.04312 0.00000 0.00002 0.00033 0.00034 1.04347 D3 -3.13386 0.00000 0.00005 0.00031 0.00036 -3.13349 D4 1.02812 0.00000 0.00004 0.00026 0.00030 1.02842 D5 3.13081 0.00000 0.00002 0.00037 0.00038 3.13120 D6 -1.04617 0.00000 0.00005 0.00035 0.00040 -1.04577 D7 3.12265 0.00000 0.00005 0.00031 0.00036 3.12300 D8 -1.05785 0.00000 0.00002 0.00042 0.00044 -1.05741 D9 1.04836 0.00001 0.00005 0.00041 0.00046 1.04882 D10 1.05052 0.00000 -0.00001 0.00018 0.00018 1.05069 D11 -1.05078 0.00000 0.00001 0.00001 0.00002 -1.05076 D12 3.14148 0.00000 0.00000 0.00013 0.00014 -3.14157 D13 3.13933 0.00000 -0.00001 0.00020 0.00019 3.13952 D14 1.03804 0.00000 0.00001 0.00002 0.00003 1.03807 D15 -1.05289 0.00000 0.00000 0.00015 0.00015 -1.05274 D16 -1.03829 0.00000 -0.00001 0.00017 0.00016 -1.03813 D17 -3.13959 0.00000 0.00001 0.00000 0.00000 -3.13959 D18 1.05267 0.00000 0.00000 0.00012 0.00012 1.05280 D19 1.05756 0.00000 -0.00002 -0.00011 -0.00012 1.05744 D20 -3.12293 0.00000 -0.00004 0.00000 -0.00004 -3.12297 D21 -1.04867 -0.00001 -0.00005 -0.00013 -0.00018 -1.04885 D22 -3.13112 0.00000 -0.00001 -0.00006 -0.00007 -3.13119 D23 -1.02842 0.00000 -0.00004 0.00005 0.00001 -1.02841 D24 1.04584 -0.00001 -0.00005 -0.00009 -0.00013 1.04571 D25 -1.04343 0.00001 -0.00001 0.00000 -0.00002 -1.04345 D26 1.05927 0.00000 -0.00004 0.00011 0.00007 1.05934 D27 3.13353 0.00000 -0.00005 -0.00003 -0.00007 3.13346 D28 1.10079 0.00000 0.00000 0.00010 0.00010 1.10088 D29 -1.10478 0.00000 0.00000 -0.00007 -0.00007 -1.10485 D30 3.13962 0.00000 0.00000 0.00008 0.00008 3.13970 D31 1.06216 -0.00001 -0.00001 -0.00101 -0.00102 1.06115 D32 -1.02761 -0.00001 0.00000 -0.00097 -0.00097 -1.02858 D33 -3.11735 0.00000 0.00002 -0.00090 -0.00089 -3.11823 D34 3.11784 0.00000 -0.00003 -0.00083 -0.00086 3.11698 D35 1.02807 0.00001 -0.00002 -0.00079 -0.00081 1.02726 D36 -1.06167 0.00001 -0.00001 -0.00072 -0.00073 -1.06240 D37 -1.05161 -0.00001 -0.00002 -0.00099 -0.00101 -1.05262 D38 -3.14138 -0.00001 -0.00001 -0.00096 -0.00096 3.14084 D39 1.05206 0.00000 0.00000 -0.00088 -0.00088 1.05118 Item Value Threshold Converged? Maximum Force 0.000063 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.001449 0.001800 YES RMS Displacement 0.000444 0.001200 YES Predicted change in Energy=-3.373257D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.09 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0907 -DE/DX = 0.0 ! ! R3 R(1,4) 1.088 -DE/DX = 0.0 ! ! R4 R(1,18) 1.5133 -DE/DX = 0.0 ! ! R5 R(5,6) 1.09 -DE/DX = 0.0 ! ! R6 R(5,7) 1.0907 -DE/DX = 0.0 ! ! R7 R(5,8) 1.0907 -DE/DX = 0.0 ! ! R8 R(5,18) 1.5079 -DE/DX = 0.0 ! ! R9 R(9,10) 1.088 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0907 -DE/DX = 0.0 ! ! R11 R(9,12) 1.09 -DE/DX = 0.0 ! ! R12 R(9,18) 1.5133 -DE/DX = 0.0 ! ! R13 R(13,14) 1.0965 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0965 -DE/DX = 0.0 ! ! R15 R(13,16) 1.3909 -DE/DX = 0.0 ! ! R16 R(13,18) 1.5196 -DE/DX = 0.0001 ! ! R17 R(16,17) 0.9679 -DE/DX = 0.0 ! ! A1 A(2,1,3) 110.1028 -DE/DX = 0.0 ! ! A2 A(2,1,4) 110.7336 -DE/DX = 0.0 ! ! A3 A(2,1,18) 108.2758 -DE/DX = 0.0 ! ! A4 A(3,1,4) 110.2067 -DE/DX = 0.0 ! ! A5 A(3,1,18) 108.7301 -DE/DX = 0.0 ! ! A6 A(4,1,18) 108.7334 -DE/DX = 0.0 ! ! A7 A(6,5,7) 109.7965 -DE/DX = 0.0 ! ! A8 A(6,5,8) 109.7963 -DE/DX = 0.0 ! ! A9 A(6,5,18) 108.526 -DE/DX = 0.0 ! ! A10 A(7,5,8) 110.2383 -DE/DX = 0.0 ! ! A11 A(7,5,18) 109.227 -DE/DX = 0.0 ! ! A12 A(8,5,18) 109.2266 -DE/DX = 0.0 ! ! A13 A(10,9,11) 110.2054 -DE/DX = 0.0 ! ! A14 A(10,9,12) 110.7341 -DE/DX = 0.0 ! ! A15 A(10,9,18) 108.7349 -DE/DX = 0.0 ! ! A16 A(11,9,12) 110.1034 -DE/DX = 0.0 ! ! A17 A(11,9,18) 108.7295 -DE/DX = 0.0 ! ! A18 A(12,9,18) 108.275 -DE/DX = 0.0 ! ! A19 A(14,13,15) 110.1992 -DE/DX = 0.0 ! ! A20 A(14,13,16) 113.225 -DE/DX = 0.0 ! ! A21 A(14,13,18) 106.6837 -DE/DX = 0.0 ! ! A22 A(15,13,16) 113.2239 -DE/DX = 0.0 ! ! A23 A(15,13,18) 106.6817 -DE/DX = 0.0 ! ! A24 A(16,13,18) 106.317 -DE/DX = 0.0 ! ! A25 A(13,16,17) 111.2094 -DE/DX = 0.0 ! ! A26 A(1,18,5) 109.6977 -DE/DX = 0.0 ! ! A27 A(1,18,9) 109.5652 -DE/DX = 0.0 ! ! A28 A(1,18,13) 109.8069 -DE/DX = 0.0 ! ! A29 A(5,18,9) 109.6971 -DE/DX = 0.0 ! ! A30 A(5,18,13) 108.2502 -DE/DX = 0.0 ! ! A31 A(9,18,13) 109.805 -DE/DX = 0.0 ! ! D1 D(2,1,18,5) -60.7088 -DE/DX = 0.0 ! ! D2 D(2,1,18,9) 59.7666 -DE/DX = 0.0 ! ! D3 D(2,1,18,13) -179.5567 -DE/DX = 0.0 ! ! D4 D(3,1,18,5) 58.907 -DE/DX = 0.0 ! ! D5 D(3,1,18,9) 179.3824 -DE/DX = 0.0 ! ! D6 D(3,1,18,13) -59.9409 -DE/DX = 0.0 ! ! D7 D(4,1,18,5) 178.9145 -DE/DX = 0.0 ! ! D8 D(4,1,18,9) -60.6101 -DE/DX = 0.0 ! ! D9 D(4,1,18,13) 60.0666 -DE/DX = 0.0 ! ! D10 D(6,5,18,1) 60.1901 -DE/DX = 0.0 ! ! D11 D(6,5,18,9) -60.2053 -DE/DX = 0.0 ! ! D12 D(6,5,18,13) -180.0063 -DE/DX = 0.0 ! ! D13 D(7,5,18,1) 179.8705 -DE/DX = 0.0 ! ! D14 D(7,5,18,9) 59.4751 -DE/DX = 0.0 ! ! D15 D(7,5,18,13) -60.3259 -DE/DX = 0.0 ! ! D16 D(8,5,18,1) -59.4899 -DE/DX = 0.0 ! ! D17 D(8,5,18,9) -179.8852 -DE/DX = 0.0 ! ! D18 D(8,5,18,13) 60.3137 -DE/DX = 0.0 ! ! D19 D(10,9,18,1) 60.5936 -DE/DX = 0.0 ! ! D20 D(10,9,18,5) -178.9306 -DE/DX = 0.0 ! ! D21 D(10,9,18,13) -60.0842 -DE/DX = 0.0 ! ! D22 D(11,9,18,1) -179.3999 -DE/DX = 0.0 ! ! D23 D(11,9,18,5) -58.9241 -DE/DX = 0.0 ! ! D24 D(11,9,18,13) 59.9223 -DE/DX = 0.0 ! ! D25 D(12,9,18,1) -59.7841 -DE/DX = 0.0 ! ! D26 D(12,9,18,5) 60.6916 -DE/DX = 0.0 ! ! D27 D(12,9,18,13) 179.5381 -DE/DX = 0.0 ! ! D28 D(14,13,16,17) 63.0704 -DE/DX = 0.0 ! ! D29 D(15,13,16,17) -63.2994 -DE/DX = 0.0 ! ! D30 D(18,13,16,17) 179.887 -DE/DX = 0.0 ! ! D31 D(14,13,18,1) 60.8574 -DE/DX = 0.0 ! ! D32 D(14,13,18,5) -58.8777 -DE/DX = 0.0 ! ! D33 D(14,13,18,9) -178.611 -DE/DX = 0.0 ! ! D34 D(15,13,18,1) 178.6392 -DE/DX = 0.0 ! ! D35 D(15,13,18,5) 58.9042 -DE/DX = 0.0 ! ! D36 D(15,13,18,9) -60.8291 -DE/DX = 0.0 ! ! D37 D(16,13,18,1) -60.2529 -DE/DX = 0.0 ! ! D38 D(16,13,18,5) 180.0121 -DE/DX = 0.0 ! ! D39 D(16,13,18,9) 60.2788 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.063896 0.559825 -1.235061 2 1 0 -0.306369 0.028938 -2.112046 3 1 0 -0.315835 1.582212 -1.227740 4 1 0 1.151797 0.562849 -1.217462 5 6 0 -1.947991 -0.148132 0.011109 6 1 0 -2.303089 -0.663246 -0.881398 7 1 0 -2.302855 -0.666611 0.902656 8 1 0 -2.302770 0.883242 0.008115 9 6 0 0.063781 -1.581494 0.001220 10 1 0 1.151685 -1.567885 0.012395 11 1 0 -0.315785 -2.086217 0.890438 12 1 0 -0.306748 -2.075589 -0.896900 13 6 0 0.047992 0.564891 1.246335 14 1 0 -0.364956 1.579846 1.205967 15 1 0 -0.364659 0.022136 2.105077 16 8 0 1.437654 0.535710 1.195346 17 1 0 1.825601 0.980587 1.962374 18 7 0 -0.440166 -0.154603 0.000030 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089973 0.000000 3 H 1.090653 1.787385 0.000000 4 H 1.088048 1.792091 1.786939 0.000000 5 C 2.470189 2.689621 2.681934 3.409336 0.000000 6 H 2.687675 2.445507 3.018479 3.681370 1.089956 7 H 3.416941 3.682142 3.680223 4.235693 1.090690 8 H 2.692804 3.034886 2.442091 3.679501 1.090692 9 C 2.472577 2.682610 3.415185 2.695770 2.470193 10 H 2.695659 3.031338 3.689804 2.460198 3.409353 11 H 3.415178 3.672721 4.236041 3.689796 2.682068 12 H 2.682749 2.430147 3.672744 3.031744 2.689470 13 C 2.481452 3.419289 2.699696 2.699757 2.453189 14 H 2.680107 3.663053 2.434204 3.034441 2.630512 15 H 3.410174 4.217531 3.680203 3.692056 2.630710 16 O 2.791893 3.773231 3.168791 2.429834 3.651390 17 H 3.674810 4.695937 3.889026 3.277175 4.395616 18 N 1.513253 2.124253 2.130587 2.128702 1.507880 6 7 8 9 10 6 H 0.000000 7 H 1.784057 0.000000 8 H 1.784057 1.789482 0.000000 9 C 2.687800 2.692687 3.416948 0.000000 10 H 3.681399 3.679498 4.235717 1.088046 0.000000 11 H 3.018878 2.442105 3.680256 1.090653 1.786924 12 H 2.445472 3.034479 3.682097 1.089973 1.792096 13 C 3.400463 2.676040 2.675933 2.481437 2.699903 14 H 3.625592 2.982284 2.382274 3.410176 3.692292 15 H 3.625782 2.382602 2.982453 2.679814 3.034268 16 O 4.443368 3.939879 3.939678 2.792135 2.430280 17 H 5.275917 4.569508 4.568593 3.676193 3.278916 18 N 2.122761 2.132251 2.132248 1.513269 2.128734 11 12 13 14 15 11 H 0.000000 12 H 1.787393 0.000000 13 C 2.699512 3.419274 0.000000 14 H 3.679944 4.217540 1.096489 0.000000 15 H 2.433698 3.662741 1.096495 1.798571 0.000000 16 O 3.168914 3.773502 1.390903 2.083203 2.083195 17 H 3.890998 4.697081 1.960971 2.393700 2.395043 18 N 2.130594 2.124258 1.519621 2.113824 2.113803 16 17 18 16 O 0.000000 17 H 0.967858 0.000000 18 N 2.330562 3.205175 0.000000 Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.420008 -0.872856 1.237334 2 1 0 1.338728 -1.459011 1.216943 3 1 0 0.404927 -0.230071 2.118313 4 1 0 -0.452146 -1.523367 1.231769 5 6 0 1.571741 0.927800 -0.000803 6 1 0 2.481830 0.328014 0.000242 7 1 0 1.540145 1.549580 -0.896345 8 1 0 1.539596 1.551859 0.893136 9 6 0 0.420574 -0.875760 -1.235241 10 1 0 -0.451419 -1.526473 -1.228427 11 1 0 0.405581 -0.235041 -2.117725 12 1 0 1.339438 -1.461630 -1.213203 13 6 0 -0.879875 0.839962 -0.001280 14 1 0 -0.841176 1.467370 0.897136 15 1 0 -0.840945 1.464869 -0.901434 16 8 0 -1.945045 -0.054478 -0.000186 17 1 0 -2.793429 0.411346 0.000855 18 7 0 0.384935 -0.002357 0.000024 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5641311 2.7281002 2.7172306 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.35200 -14.64538 -10.47370 -10.41541 -10.40635 Alpha occ. eigenvalues -- -10.40634 -1.24468 -1.17812 -0.92502 -0.91984 Alpha occ. eigenvalues -- -0.91150 -0.80086 -0.73655 -0.70381 -0.70346 Alpha occ. eigenvalues -- -0.66478 -0.64303 -0.60559 -0.59299 -0.58815 Alpha occ. eigenvalues -- -0.57742 -0.57404 -0.57397 -0.54708 -0.47530 Alpha virt. eigenvalues -- -0.15220 -0.13564 -0.11792 -0.11473 -0.11384 Alpha virt. eigenvalues -- -0.09973 -0.09712 -0.09182 -0.07435 -0.06962 Alpha virt. eigenvalues -- -0.04690 -0.04140 -0.03270 -0.02845 -0.02524 Alpha virt. eigenvalues -- -0.02007 -0.01440 0.00917 0.01376 0.01472 Alpha virt. eigenvalues -- 0.01806 0.02177 0.02789 0.03113 0.05097 Alpha virt. eigenvalues -- 0.06381 0.07175 0.09581 0.10443 0.10993 Alpha virt. eigenvalues -- 0.11958 0.12065 0.12914 0.14399 0.15059 Alpha virt. eigenvalues -- 0.17310 0.21043 0.21109 0.22240 0.23743 Alpha virt. eigenvalues -- 0.35729 0.41947 0.42625 0.46235 0.48339 Alpha virt. eigenvalues -- 0.48558 0.50529 0.56398 0.56783 0.60577 Alpha virt. eigenvalues -- 0.62900 0.63509 0.67264 0.71497 0.73089 Alpha virt. eigenvalues -- 0.73425 0.76862 0.79818 0.80801 0.80844 Alpha virt. eigenvalues -- 0.83113 0.83867 0.84715 0.86361 0.91464 Alpha virt. eigenvalues -- 0.94107 0.95134 0.96181 1.01817 1.03604 Alpha virt. eigenvalues -- 1.06337 1.08028 1.09942 1.19496 1.27463 Alpha virt. eigenvalues -- 1.29501 1.30406 1.31257 1.32876 1.38864 Alpha virt. eigenvalues -- 1.44683 1.47719 1.62329 1.66086 1.66925 Alpha virt. eigenvalues -- 1.68457 1.68607 1.72241 1.72470 1.77706 Alpha virt. eigenvalues -- 1.79848 1.81455 1.82683 1.83548 1.84413 Alpha virt. eigenvalues -- 1.86867 1.87253 1.88245 1.90149 1.93512 Alpha virt. eigenvalues -- 1.94441 1.94720 1.96248 1.99770 1.99938 Alpha virt. eigenvalues -- 2.17162 2.18873 2.19125 2.21487 2.23963 Alpha virt. eigenvalues -- 2.29502 2.37890 2.38609 2.42428 2.47011 Alpha virt. eigenvalues -- 2.47154 2.49922 2.51972 2.53096 2.53874 Alpha virt. eigenvalues -- 2.56364 2.57792 2.64554 2.67903 2.70503 Alpha virt. eigenvalues -- 2.71286 2.74969 2.76497 2.77553 2.80935 Alpha virt. eigenvalues -- 2.85207 3.09293 3.10546 3.11058 3.12210 Alpha virt. eigenvalues -- 3.22318 3.23239 3.24662 3.27124 3.27148 Alpha virt. eigenvalues -- 3.32525 3.32628 3.37357 4.03017 4.17217 Alpha virt. eigenvalues -- 4.39851 4.40661 4.42248 4.44747 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.325007 0.408096 0.394797 0.406636 -0.107510 -0.017129 2 H 0.408096 0.479341 -0.021792 -0.020103 -0.016524 0.001437 3 H 0.394797 -0.021792 0.478447 -0.019905 -0.015681 -0.000255 4 H 0.406636 -0.020103 -0.019905 0.440905 0.013430 0.000109 5 C -0.107510 -0.016524 -0.015681 0.013430 5.214842 0.403173 6 H -0.017129 0.001437 -0.000255 0.000109 0.403173 0.464377 7 H 0.016290 0.000096 0.000078 -0.000151 0.401390 -0.020860 8 H -0.018148 -0.000294 0.001164 0.000094 0.401397 -0.020859 9 C -0.162157 -0.020825 0.019137 -0.015236 -0.107412 -0.017134 10 H -0.015236 -0.000338 0.000087 0.001012 0.013432 0.000109 11 H 0.019136 0.000124 -0.000171 0.000087 -0.015684 -0.000254 12 H -0.020833 0.001310 0.000124 -0.000337 -0.016510 0.001438 13 C -0.130101 0.018469 -0.020708 -0.013696 -0.104936 0.017489 14 H -0.036907 0.000092 0.001415 0.000007 -0.003818 0.000034 15 H 0.018920 -0.000121 0.000051 -0.000002 -0.003870 0.000033 16 O -0.016472 0.000775 -0.001119 -0.001305 0.011198 -0.000107 17 H 0.001577 0.000000 -0.000055 -0.000030 0.000244 0.000004 18 N 0.179753 -0.034269 -0.018767 -0.026470 0.161897 -0.026533 7 8 9 10 11 12 1 C 0.016290 -0.018148 -0.162157 -0.015236 0.019136 -0.020833 2 H 0.000096 -0.000294 -0.020825 -0.000338 0.000124 0.001310 3 H 0.000078 0.001164 0.019137 0.000087 -0.000171 0.000124 4 H -0.000151 0.000094 -0.015236 0.001012 0.000087 -0.000337 5 C 0.401390 0.401397 -0.107412 0.013432 -0.015684 -0.016510 6 H -0.020860 -0.020859 -0.017134 0.000109 -0.000254 0.001438 7 H 0.475933 -0.022088 -0.018138 0.000095 0.001164 -0.000295 8 H -0.022088 0.475952 0.016291 -0.000151 0.000077 0.000096 9 C -0.018138 0.016291 5.324994 0.406590 0.394822 0.408111 10 H 0.000095 -0.000151 0.406590 0.440897 -0.019903 -0.020101 11 H 0.001164 0.000077 0.394822 -0.019903 0.478422 -0.021791 12 H -0.000295 0.000096 0.408111 -0.020101 -0.021791 0.479348 13 C -0.014441 -0.014438 -0.130325 -0.013654 -0.020736 0.018447 14 H -0.000443 0.002276 0.018916 -0.000002 0.000051 -0.000121 15 H 0.002275 -0.000442 -0.036922 0.000007 0.001418 0.000092 16 O -0.000333 -0.000333 -0.016427 -0.001289 -0.001123 0.000769 17 H -0.000010 -0.000010 0.001562 -0.000029 -0.000055 0.000000 18 N -0.027892 -0.027901 0.179958 -0.026479 -0.018765 -0.034269 13 14 15 16 17 18 1 C -0.130101 -0.036907 0.018920 -0.016472 0.001577 0.179753 2 H 0.018469 0.000092 -0.000121 0.000775 0.000000 -0.034269 3 H -0.020708 0.001415 0.000051 -0.001119 -0.000055 -0.018767 4 H -0.013696 0.000007 -0.000002 -0.001305 -0.000030 -0.026470 5 C -0.104936 -0.003818 -0.003870 0.011198 0.000244 0.161897 6 H 0.017489 0.000034 0.000033 -0.000107 0.000004 -0.026533 7 H -0.014441 -0.000443 0.002275 -0.000333 -0.000010 -0.027892 8 H -0.014438 0.002276 -0.000442 -0.000333 -0.000010 -0.027901 9 C -0.130325 0.018916 -0.036922 -0.016427 0.001562 0.179958 10 H -0.013654 -0.000002 0.000007 -0.001289 -0.000029 -0.026479 11 H -0.020736 0.000051 0.001418 -0.001123 -0.000055 -0.018765 12 H 0.018447 -0.000121 0.000092 0.000769 0.000000 -0.034269 13 C 5.092745 0.410017 0.410194 0.258686 -0.010870 0.109490 14 H 0.410017 0.548358 -0.044092 -0.046214 -0.003347 -0.028974 15 H 0.410194 -0.044092 0.548336 -0.046201 -0.003318 -0.029144 16 O 0.258686 -0.046214 -0.046201 8.262071 0.249526 -0.127713 17 H -0.010870 -0.003347 -0.003318 0.249526 0.338284 0.016523 18 N 0.109490 -0.028974 -0.029144 -0.127713 0.016523 7.363354 Mulliken atomic charges: 1 1 C -0.245720 2 H 0.204526 3 H 0.203153 4 H 0.234954 5 C -0.229056 6 H 0.214929 7 H 0.207329 8 H 0.207314 9 C -0.245807 10 H 0.234953 11 H 0.203180 12 H 0.204524 13 C 0.138369 14 H 0.182752 15 H 0.182785 16 O -0.524392 17 H 0.410005 18 N -0.583799 Sum of Mulliken atomic charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.396913 5 C 0.400517 9 C 0.396850 13 C 0.503907 16 O -0.114387 18 N -0.583799 Sum of Mulliken charges with hydrogens summed into heavy atoms = 1.00000 Electronic spatial extent (au): = 603.6808 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.9931 Y= 1.4367 Z= 0.0012 Tot= 1.7465 Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.1003 YY= -30.6615 ZZ= -31.6585 XY= -3.4181 XZ= -0.0057 YZ= 0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.0398 YY= -1.5214 ZZ= -2.5184 XY= -3.4181 XZ= -0.0057 YZ= 0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -22.0798 YYY= 0.3399 ZZZ= 0.0033 XYY= -0.5469 XXY= 10.1349 XXZ= 0.0171 XZZ= 1.1158 YZZ= -1.1826 YYZ= -0.0022 XYZ= -0.0007 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -243.5976 YYYY= -190.3944 ZZZZ= -180.3857 XXXY= -23.1619 XXXZ= -0.0537 YYYX= -0.6704 YYYZ= 0.0258 ZZZX= -0.0033 ZZZY= -0.0117 XXYY= -79.3550 XXZZ= -93.7801 YYZZ= -56.9959 XXYZ= -0.0072 YYXZ= -0.0046 ZZXY= -1.1655 N-N= 2.857169878251D+02 E-N=-1.233446269132D+03 KE= 2.866207925514D+02 1|1|UNPC-CHWS-277|FOpt|RB3LYP|6-31+G(d,p)|C4H12N1O1(1+)|LL4010|21-Nov- 2012|0||# opt b3lyp/6-31+g(d,p) geom=connectivity||[N(CH3)3(CH2OH)]+_O PT||1,1|C,0.063895998,0.5598252759,-1.2350606593|H,-0.306369093,0.0289 382307,-2.1120457513|H,-0.3158347365,1.5822120216,-1.2277399285|H,1.15 17974331,0.562849344,-1.2174622647|C,-1.9479912558,-0.1481321112,0.011 1088156|H,-2.3030889335,-0.663245874,-0.881397957|H,-2.3028547463,-0.6 666108195,0.9026561117|H,-2.3027697131,0.8832418716,0.0081154822|C,0.0 637809719,-1.58149409,0.0012201881|H,1.1516845989,-1.5678847941,0.0123 946241|H,-0.3157851963,-2.0862165913,0.8904381172|H,-0.3067480215,-2.0 755893377,-0.8969001475|C,0.0479920474,0.5648909218,1.2463350536|H,-0. 3649555289,1.5798455316,1.2059673085|H,-0.3646586929,0.0221359056,2.10 5077103|O,1.4376539149,0.5357098117,1.1953460713|H,1.8256008217,0.9805 868248,1.9623738541|N,-0.440165898,-0.1546028714,0.0000296489||Version =EM64W-G09RevC.01|State=1-A|HF=-289.4005192|RMSD=9.387e-009|RMSF=1.751 e-005|Dipole=-0.6544251,0.1056612,0.1808546|Quadrupole=-0.9926671,-0.6 825372,1.6752042,1.3286977,2.2903659,2.0544939|PG=C01 [X(C4H12N1O1)]|| @ Sometimes the fool who rushes in gets the job done. -- Al Bernstein Job cpu time: 0 days 0 hours 10 minutes 58.0 seconds. File lengths (MBytes): RWF= 23 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 21 19:11:27 2012.