Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/73475/Gau-27808.inp -scrdir=/home/scan-user-1/run/73475/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 27809. 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. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision 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: EM64L-G09RevC.01 23-Sep-2011 28-Feb-2013 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.3930184.cx1b/rwf ---------------------------------------- # opt b3lyp/6-31g(d,p) geom=connectivity ---------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3/1; 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]+ Optimisation ----------------------------- Charge = 1 Multiplicity = 1 Symbolic Z-Matrix: C -0.36434 0.88592 1.25138 H 0.59318 1.40205 1.25369 H -1.20113 1.58258 1.19874 H -0.45696 0.2415 2.12742 C 0.84971 -0.89873 -0.00069 H 0.78262 -1.51942 0.90003 H 0.78258 -1.51807 -0.90233 C -1.64457 -0.87201 -0.00035 H -2.51804 -0.219 0.00022 H -1.63953 -1.49254 -0.89812 H -1.63923 -1.49369 0.89663 C -0.36467 0.88738 -1.25034 H -0.45748 0.24397 -2.1271 H -1.20147 1.58397 -1.1967 H 0.59284 1.40353 -1.2523 N -0.39615 0.00116 0.00001 O 1.93371 0.02557 -0.00002 H 2.80921 -0.44296 -0.00016 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0878 estimate D2E/DX2 ! ! R2 R(1,3) 1.0901 estimate D2E/DX2 ! ! R3 R(1,4) 1.0915 estimate D2E/DX2 ! ! R4 R(1,16) 1.5329 estimate D2E/DX2 ! ! R5 R(5,6) 1.0959 estimate D2E/DX2 ! ! R6 R(5,7) 1.0959 estimate D2E/DX2 ! ! R7 R(5,16) 1.5369 estimate D2E/DX2 ! ! R8 R(5,17) 1.4246 estimate D2E/DX2 ! ! R9 R(8,9) 1.0906 estimate D2E/DX2 ! ! R10 R(8,10) 1.0914 estimate D2E/DX2 ! ! R11 R(8,11) 1.0914 estimate D2E/DX2 ! ! R12 R(8,16) 1.5235 estimate D2E/DX2 ! ! R13 R(12,13) 1.0915 estimate D2E/DX2 ! ! R14 R(12,14) 1.0901 estimate D2E/DX2 ! ! R15 R(12,15) 1.0878 estimate D2E/DX2 ! ! R16 R(12,16) 1.5329 estimate D2E/DX2 ! ! R17 R(17,18) 0.993 estimate D2E/DX2 ! ! A1 A(2,1,3) 111.8749 estimate D2E/DX2 ! ! A2 A(2,1,4) 110.6792 estimate D2E/DX2 ! ! A3 A(2,1,16) 107.0898 estimate D2E/DX2 ! ! A4 A(3,1,4) 110.5452 estimate D2E/DX2 ! ! A5 A(3,1,16) 108.2707 estimate D2E/DX2 ! ! A6 A(4,1,16) 108.2208 estimate D2E/DX2 ! ! A7 A(6,5,7) 110.6322 estimate D2E/DX2 ! ! A8 A(6,5,16) 106.3575 estimate D2E/DX2 ! ! A9 A(6,5,17) 114.4353 estimate D2E/DX2 ! ! A10 A(7,5,16) 106.357 estimate D2E/DX2 ! ! A11 A(7,5,17) 114.4352 estimate D2E/DX2 ! ! A12 A(16,5,17) 103.7059 estimate D2E/DX2 ! ! A13 A(9,8,10) 110.1561 estimate D2E/DX2 ! ! A14 A(9,8,11) 110.156 estimate D2E/DX2 ! ! A15 A(9,8,16) 108.2487 estimate D2E/DX2 ! ! A16 A(10,8,11) 110.621 estimate D2E/DX2 ! ! A17 A(10,8,16) 108.8007 estimate D2E/DX2 ! ! A18 A(11,8,16) 108.8007 estimate D2E/DX2 ! ! A19 A(13,12,14) 110.5454 estimate D2E/DX2 ! ! A20 A(13,12,15) 110.6786 estimate D2E/DX2 ! ! A21 A(13,12,16) 108.2198 estimate D2E/DX2 ! ! A22 A(14,12,15) 111.875 estimate D2E/DX2 ! ! A23 A(14,12,16) 108.2719 estimate D2E/DX2 ! ! A24 A(15,12,16) 107.0901 estimate D2E/DX2 ! ! A25 A(1,16,5) 108.754 estimate D2E/DX2 ! ! A26 A(1,16,8) 110.3652 estimate D2E/DX2 ! ! A27 A(1,16,12) 109.3756 estimate D2E/DX2 ! ! A28 A(5,16,8) 109.19 estimate D2E/DX2 ! ! A29 A(5,16,12) 108.7539 estimate D2E/DX2 ! ! A30 A(8,16,12) 110.3646 estimate D2E/DX2 ! ! A31 A(5,17,18) 111.3927 estimate D2E/DX2 ! ! D1 D(2,1,16,5) 54.1383 estimate D2E/DX2 ! ! D2 D(2,1,16,8) 173.8946 estimate D2E/DX2 ! ! D3 D(2,1,16,12) -64.5027 estimate D2E/DX2 ! ! D4 D(3,1,16,5) 174.9348 estimate D2E/DX2 ! ! D5 D(3,1,16,8) -65.3088 estimate D2E/DX2 ! ! D6 D(3,1,16,12) 56.2938 estimate D2E/DX2 ! ! D7 D(4,1,16,5) -65.2126 estimate D2E/DX2 ! ! D8 D(4,1,16,8) 54.5437 estimate D2E/DX2 ! ! D9 D(4,1,16,12) 176.1464 estimate D2E/DX2 ! ! D10 D(6,5,16,1) 61.5155 estimate D2E/DX2 ! ! D11 D(6,5,16,8) -58.9692 estimate D2E/DX2 ! ! D12 D(6,5,16,12) -179.4532 estimate D2E/DX2 ! ! D13 D(7,5,16,1) 179.4763 estimate D2E/DX2 ! ! D14 D(7,5,16,8) 58.9916 estimate D2E/DX2 ! ! D15 D(7,5,16,12) -61.4924 estimate D2E/DX2 ! ! D16 D(17,5,16,1) -59.5043 estimate D2E/DX2 ! ! D17 D(17,5,16,8) -179.9891 estimate D2E/DX2 ! ! D18 D(17,5,16,12) 59.527 estimate D2E/DX2 ! ! D19 D(6,5,17,18) 64.5682 estimate D2E/DX2 ! ! D20 D(7,5,17,18) -64.5969 estimate D2E/DX2 ! ! D21 D(16,5,17,18) 179.986 estimate D2E/DX2 ! ! D22 D(9,8,16,1) 60.5035 estimate D2E/DX2 ! ! D23 D(9,8,16,5) 179.9963 estimate D2E/DX2 ! ! D24 D(9,8,16,12) -60.5115 estimate D2E/DX2 ! ! D25 D(10,8,16,1) -179.7919 estimate D2E/DX2 ! ! D26 D(10,8,16,5) -60.2991 estimate D2E/DX2 ! ! D27 D(10,8,16,12) 59.1931 estimate D2E/DX2 ! ! D28 D(11,8,16,1) -59.201 estimate D2E/DX2 ! ! D29 D(11,8,16,5) 60.2917 estimate D2E/DX2 ! ! D30 D(11,8,16,12) 179.784 estimate D2E/DX2 ! ! D31 D(13,12,16,1) -176.1487 estimate D2E/DX2 ! ! D32 D(13,12,16,5) 65.2102 estimate D2E/DX2 ! ! D33 D(13,12,16,8) -54.5456 estimate D2E/DX2 ! ! D34 D(14,12,16,1) -56.2959 estimate D2E/DX2 ! ! D35 D(14,12,16,5) -174.937 estimate D2E/DX2 ! ! D36 D(14,12,16,8) 65.3072 estimate D2E/DX2 ! ! D37 D(15,12,16,1) 64.5015 estimate D2E/DX2 ! ! D38 D(15,12,16,5) -54.1396 estimate D2E/DX2 ! ! D39 D(15,12,16,8) -173.8954 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 -0.364337 0.885917 1.251382 2 1 0 0.593179 1.402047 1.253694 3 1 0 -1.201132 1.582577 1.198735 4 1 0 -0.456955 0.241495 2.127418 5 6 0 0.849707 -0.898730 -0.000686 6 1 0 0.782621 -1.519421 0.900032 7 1 0 0.782583 -1.518066 -0.902334 8 6 0 -1.644574 -0.872005 -0.000346 9 1 0 -2.518043 -0.218996 0.000221 10 1 0 -1.639529 -1.492535 -0.898123 11 1 0 -1.639230 -1.493691 0.896630 12 6 0 -0.364669 0.887383 -1.250343 13 1 0 -0.457479 0.243966 -2.127099 14 1 0 -1.201466 1.583966 -1.196696 15 1 0 0.592836 1.403533 -1.252299 16 7 0 -0.396150 0.001156 0.000008 17 8 0 1.933713 0.025574 -0.000016 18 1 0 2.809208 -0.442956 -0.000156 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087765 0.000000 3 H 1.090107 1.804207 0.000000 4 H 1.091465 1.792500 1.792973 0.000000 5 C 2.495304 2.633031 3.435322 2.745233 0.000000 6 H 2.687864 2.948888 3.694170 2.478679 1.095925 7 H 3.425354 3.634748 4.238349 3.716437 1.095925 8 C 2.509207 3.428041 2.767564 2.679123 2.494424 9 H 2.724828 3.725410 2.533053 2.997516 3.435663 10 H 3.450148 4.241922 3.747709 3.682287 2.711880 11 H 2.722818 3.673751 3.121958 2.433821 2.711819 12 C 2.501725 2.729936 2.679729 3.440197 2.495306 13 H 3.440190 3.724889 3.661430 4.254518 2.745200 14 H 2.679766 3.042738 2.395431 3.661456 3.435336 15 H 2.729931 2.505993 3.042687 3.724900 2.633046 16 N 1.532890 2.124381 2.141456 2.141806 1.536865 17 O 2.754491 2.294231 3.699799 3.207474 1.424573 18 H 3.661098 3.144354 4.650048 3.957634 2.011809 6 7 8 9 10 6 H 0.000000 7 H 1.802367 0.000000 8 C 2.668540 2.668720 0.000000 9 H 3.659938 3.660098 1.090582 0.000000 10 H 3.016769 2.422250 1.091369 1.789053 0.000000 11 H 2.421990 3.016959 1.091370 1.789052 1.794753 12 C 3.425360 2.687654 2.509202 2.724886 2.722744 13 H 3.716302 2.478419 2.679116 2.997624 2.433734 14 H 4.238382 3.694009 2.767561 2.533112 3.121843 15 H 3.634860 2.948596 3.428041 3.725450 3.673704 16 N 2.124076 2.124069 1.523474 2.133283 2.140968 17 O 2.126525 2.126524 3.689144 4.458469 3.984885 18 H 2.464989 2.465156 4.474400 5.331957 4.658242 11 12 13 14 15 11 H 0.000000 12 C 3.450147 0.000000 13 H 3.682244 1.091467 0.000000 14 H 3.747749 1.090108 1.792977 0.000000 15 H 4.241924 1.087764 1.792493 1.804208 0.000000 16 N 2.140969 1.532895 2.141799 2.141477 2.124389 17 O 3.984729 2.754740 3.207799 3.699997 2.294545 18 H 4.657990 3.661457 3.958155 4.650336 3.144788 16 17 18 16 N 0.000000 17 O 2.329991 0.000000 18 H 3.235978 0.992981 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 0.364337 -0.885917 1.251382 2 1 0 -0.593179 -1.402047 1.253694 3 1 0 1.201132 -1.582577 1.198735 4 1 0 0.456955 -0.241495 2.127418 5 6 0 -0.849707 0.898730 -0.000686 6 1 0 -0.782621 1.519421 0.900032 7 1 0 -0.782583 1.518066 -0.902334 8 6 0 1.644574 0.872005 -0.000346 9 1 0 2.518043 0.218996 0.000221 10 1 0 1.639529 1.492535 -0.898123 11 1 0 1.639230 1.493691 0.896630 12 6 0 0.364669 -0.887383 -1.250343 13 1 0 0.457479 -0.243966 -2.127099 14 1 0 1.201466 -1.583966 -1.196696 15 1 0 -0.592836 -1.403533 -1.252299 16 7 0 0.396150 -0.001156 0.000008 17 8 0 -1.933713 -0.025574 -0.000016 18 1 0 -2.809208 0.442956 -0.000156 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5039746 2.6996050 2.6963098 Standard basis: 6-31G(d,p) (6D, 7F) There are 150 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. 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 283.7502785535 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 150 RedAO= T NBF= 150 NBsUse= 150 1.00D-06 NBFU= 150 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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) 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. Keep R1 ints in memory in canonical form, NReq=66092252. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -289.390328567 A.U. after 13 cycles Convg = 0.3744D-08 -V/T = 2.0104 ********************************************************************** 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.34377 -14.63928 -10.47170 -10.41314 -10.40283 Alpha occ. eigenvalues -- -10.40282 -1.22282 -1.15921 -0.91707 -0.91085 Alpha occ. eigenvalues -- -0.90232 -0.79445 -0.72437 -0.69329 -0.69065 Alpha occ. eigenvalues -- -0.65311 -0.63644 -0.60123 -0.58640 -0.58093 Alpha occ. eigenvalues -- -0.57396 -0.56919 -0.56901 -0.53765 -0.46686 Alpha virt. eigenvalues -- -0.12160 -0.10010 -0.06687 -0.06468 -0.06349 Alpha virt. eigenvalues -- -0.04695 -0.02647 -0.02310 -0.01862 -0.01161 Alpha virt. eigenvalues -- -0.00396 0.00348 0.01582 0.02153 0.04019 Alpha virt. eigenvalues -- 0.04889 0.05356 0.28928 0.29874 0.30000 Alpha virt. eigenvalues -- 0.32053 0.32602 0.36890 0.41766 0.42711 Alpha virt. eigenvalues -- 0.46859 0.51902 0.55279 0.55475 0.57783 Alpha virt. eigenvalues -- 0.62159 0.62180 0.64184 0.66594 0.67309 Alpha virt. eigenvalues -- 0.69020 0.69981 0.71579 0.71586 0.72682 Alpha virt. eigenvalues -- 0.73533 0.74897 0.75346 0.77973 0.78601 Alpha virt. eigenvalues -- 0.86197 0.89600 1.00070 1.04630 1.12832 Alpha virt. eigenvalues -- 1.17106 1.24777 1.26592 1.28870 1.30691 Alpha virt. eigenvalues -- 1.30828 1.40070 1.46065 1.56601 1.60449 Alpha virt. eigenvalues -- 1.61150 1.62470 1.63438 1.65614 1.66691 Alpha virt. eigenvalues -- 1.67594 1.69458 1.74819 1.76042 1.82839 Alpha virt. eigenvalues -- 1.82958 1.84658 1.85939 1.86179 1.87047 Alpha virt. eigenvalues -- 1.90752 1.90973 1.91919 1.92168 1.92296 Alpha virt. eigenvalues -- 1.94588 2.10046 2.12198 2.14960 2.22191 Alpha virt. eigenvalues -- 2.22739 2.23957 2.33430 2.36407 2.39657 Alpha virt. eigenvalues -- 2.42579 2.44493 2.45548 2.45686 2.46673 Alpha virt. eigenvalues -- 2.47785 2.49056 2.51954 2.61627 2.66990 Alpha virt. eigenvalues -- 2.67101 2.69338 2.69840 2.72973 2.73417 Alpha virt. eigenvalues -- 2.74066 2.80474 2.98316 3.04418 3.06280 Alpha virt. eigenvalues -- 3.07148 3.21555 3.21894 3.22072 3.23849 Alpha virt. eigenvalues -- 3.24257 3.25473 3.30307 3.31163 3.83728 Alpha virt. eigenvalues -- 3.98343 4.31588 4.33145 4.33831 4.34083 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.939240 0.389625 0.389625 0.386988 -0.037417 -0.006625 2 H 0.389625 0.463590 -0.020741 -0.021524 -0.006567 -0.000330 3 H 0.389625 -0.020741 0.504494 -0.024454 0.003657 -0.000089 4 H 0.386988 -0.021524 -0.024454 0.512438 -0.001941 0.003762 5 C -0.037417 -0.006567 0.003657 -0.001941 4.711222 0.382956 6 H -0.006625 -0.000330 -0.000089 0.003762 0.382956 0.566336 7 H 0.004461 0.000377 -0.000127 -0.000079 0.382962 -0.045108 8 C -0.039051 0.003263 -0.002513 -0.002737 -0.038963 -0.000820 9 H -0.002473 0.000009 0.002762 -0.000416 0.003382 -0.000112 10 H 0.003690 -0.000167 -0.000017 0.000030 -0.003124 -0.000660 11 H -0.003266 0.000006 -0.000313 0.003326 -0.003126 0.004187 12 C -0.042999 -0.002070 -0.003437 0.003547 -0.037417 0.004460 13 H 0.003547 0.000015 0.000063 -0.000187 -0.001943 -0.000079 14 H -0.003436 -0.000376 0.003347 0.000063 0.003656 -0.000127 15 H -0.002071 0.002231 -0.000376 0.000015 -0.006564 0.000377 16 N 0.225348 -0.028186 -0.028694 -0.029413 0.223005 -0.034883 17 O -0.007368 0.013703 0.000236 -0.000498 0.243113 -0.032409 18 H 0.000369 -0.000328 -0.000001 -0.000030 -0.016571 -0.001735 7 8 9 10 11 12 1 C 0.004461 -0.039051 -0.002473 0.003690 -0.003266 -0.042999 2 H 0.000377 0.003263 0.000009 -0.000167 0.000006 -0.002070 3 H -0.000127 -0.002513 0.002762 -0.000017 -0.000313 -0.003437 4 H -0.000079 -0.002737 -0.000416 0.000030 0.003326 0.003547 5 C 0.382962 -0.038963 0.003382 -0.003124 -0.003126 -0.037417 6 H -0.045108 -0.000820 -0.000112 -0.000660 0.004187 0.004460 7 H 0.566334 -0.000820 -0.000113 0.004186 -0.000660 -0.006626 8 C -0.000820 4.911183 0.391751 0.388547 0.388548 -0.039053 9 H -0.000113 0.391751 0.492721 -0.022830 -0.022829 -0.002472 10 H 0.004186 0.388547 -0.022830 0.503755 -0.023818 -0.003267 11 H -0.000660 0.388548 -0.022829 -0.023818 0.503754 0.003690 12 C -0.006626 -0.039053 -0.002472 -0.003267 0.003690 4.939234 13 H 0.003763 -0.002738 -0.000416 0.003326 0.000030 0.386987 14 H -0.000088 -0.002513 0.002762 -0.000313 -0.000017 0.389627 15 H -0.000331 0.003263 0.000009 0.000006 -0.000167 0.389625 16 N -0.034890 0.236729 -0.027710 -0.028606 -0.028605 0.225352 17 O -0.032411 0.001974 -0.000071 0.000004 0.000004 -0.007362 18 H -0.001731 -0.000109 0.000003 -0.000003 -0.000003 0.000369 13 14 15 16 17 18 1 C 0.003547 -0.003436 -0.002071 0.225348 -0.007368 0.000369 2 H 0.000015 -0.000376 0.002231 -0.028186 0.013703 -0.000328 3 H 0.000063 0.003347 -0.000376 -0.028694 0.000236 -0.000001 4 H -0.000187 0.000063 0.000015 -0.029413 -0.000498 -0.000030 5 C -0.001943 0.003656 -0.006564 0.223005 0.243113 -0.016571 6 H -0.000079 -0.000127 0.000377 -0.034883 -0.032409 -0.001735 7 H 0.003763 -0.000088 -0.000331 -0.034890 -0.032411 -0.001731 8 C -0.002738 -0.002513 0.003263 0.236729 0.001974 -0.000109 9 H -0.000416 0.002762 0.000009 -0.027710 -0.000071 0.000003 10 H 0.003326 -0.000313 0.000006 -0.028606 0.000004 -0.000003 11 H 0.000030 -0.000017 -0.000167 -0.028605 0.000004 -0.000003 12 C 0.386987 0.389627 0.389625 0.225352 -0.007362 0.000369 13 H 0.512436 -0.024453 -0.021526 -0.029413 -0.000497 -0.000030 14 H -0.024453 0.504479 -0.020742 -0.028692 0.000236 -0.000001 15 H -0.021526 -0.020742 0.463604 -0.028187 0.013698 -0.000328 16 N -0.029413 -0.028692 -0.028187 6.888671 -0.057694 0.004217 17 O -0.000497 0.000236 0.013698 -0.057694 8.111191 0.287085 18 H -0.000030 -0.000001 -0.000328 0.004217 0.287085 0.361603 Mulliken atomic charges: 1 1 C -0.198184 2 H 0.207471 3 H 0.176580 4 H 0.171110 5 C 0.199679 6 H 0.160898 7 H 0.160901 8 C -0.195939 9 H 0.186044 10 H 0.179260 11 H 0.179260 12 C -0.198190 13 H 0.171113 14 H 0.176589 15 H 0.207463 16 N -0.418347 17 O -0.532934 18 H 0.367224 Sum of Mulliken atomic charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.356978 5 C 0.521479 8 C 0.348625 12 C 0.356975 16 N -0.418347 17 O -0.165709 Sum of Mulliken charges with hydrogens summed into heavy atoms = 1.00000 Electronic spatial extent (au): = 607.5373 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7760 Y= 1.3960 Z= -0.0007 Tot= 1.5972 Quadrupole moment (field-independent basis, Debye-Ang): XX= -24.1125 YY= -30.1815 ZZ= -31.3003 XY= -3.1382 XZ= 0.0011 YZ= -0.0005 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.4190 YY= -1.6501 ZZ= -2.7688 XY= -3.1382 XZ= 0.0011 YZ= -0.0005 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -24.3901 YYY= 0.5321 ZZZ= 0.0011 XYY= -0.8844 XXY= 9.4712 XXZ= -0.0031 XZZ= 0.6485 YZZ= -1.0074 YYZ= -0.0012 XYZ= 0.0013 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -235.1992 YYYY= -187.7823 ZZZZ= -180.1403 XXXY= -21.3491 XXXZ= 0.0079 YYYX= -2.6254 YYYZ= 0.0115 ZZZX= -0.0022 ZZZY= -0.0060 XXYY= -77.5043 XXZZ= -91.8482 YYZZ= -56.8355 XXYZ= -0.0081 YYXZ= 0.0013 ZZXY= -0.0064 N-N= 2.837502785535D+02 E-N=-1.229716712408D+03 KE= 2.864225393452D+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 -0.000713036 -0.006448693 -0.007887527 2 1 -0.001514934 0.001328368 0.001298329 3 1 0.000454008 -0.000330093 0.000136289 4 1 0.000067352 0.000673156 -0.000444352 5 6 0.006341967 0.021267621 0.000016606 6 1 0.002463240 0.000538370 0.000043496 7 1 0.002462704 0.000537872 -0.000041908 8 6 0.008009026 0.005632711 0.000001903 9 1 0.000415508 -0.000416409 -0.000000390 10 1 -0.000215273 0.000262007 0.000677380 11 1 -0.000215692 0.000263866 -0.000677208 12 6 -0.000707867 -0.006462887 0.007881374 13 1 0.000066563 0.000673801 0.000445412 14 1 0.000455129 -0.000329427 -0.000136798 15 1 -0.001512159 0.001332235 -0.001294761 16 7 -0.000080210 0.000613168 0.000001227 17 8 0.005765982 -0.026977903 -0.000019774 18 1 -0.021542307 0.007842238 0.000000700 ------------------------------------------------------------------- Cartesian Forces: Max 0.026977903 RMS 0.006253560 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.024411937 RMS 0.004379783 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 0.01367 Eigenvalues --- 0.04519 0.04756 0.04933 0.05832 0.05914 Eigenvalues --- 0.05942 0.05960 0.05960 0.06065 0.06065 Eigenvalues --- 0.06458 0.09976 0.13143 0.14349 0.14413 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.22033 0.28798 0.29158 0.29158 0.30034 Eigenvalues --- 0.34137 0.34137 0.34644 0.34644 0.34655 Eigenvalues --- 0.34655 0.34745 0.34800 0.34800 0.35072 Eigenvalues --- 0.35072 0.41779 0.48944 RFO step: Lambda=-5.36179708D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04777253 RMS(Int)= 0.00131415 Iteration 2 RMS(Cart)= 0.00179544 RMS(Int)= 0.00021294 Iteration 3 RMS(Cart)= 0.00000254 RMS(Int)= 0.00021293 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00021293 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05558 -0.00070 0.00000 -0.00197 -0.00197 2.05360 R2 2.06000 -0.00056 0.00000 -0.00160 -0.00160 2.05841 R3 2.06257 -0.00076 0.00000 -0.00216 -0.00216 2.06041 R4 2.89674 -0.00842 0.00000 -0.02837 -0.02837 2.86837 R5 2.07100 -0.00042 0.00000 -0.00122 -0.00122 2.06978 R6 2.07100 -0.00042 0.00000 -0.00122 -0.00122 2.06978 R7 2.90425 -0.00554 0.00000 -0.01887 -0.01887 2.88538 R8 2.69205 -0.02441 0.00000 -0.05769 -0.05769 2.63436 R9 2.06090 -0.00059 0.00000 -0.00166 -0.00166 2.05924 R10 2.06239 -0.00071 0.00000 -0.00200 -0.00200 2.06038 R11 2.06239 -0.00071 0.00000 -0.00201 -0.00201 2.06038 R12 2.87895 -0.00984 0.00000 -0.03219 -0.03219 2.84676 R13 2.06257 -0.00076 0.00000 -0.00216 -0.00216 2.06041 R14 2.06001 -0.00057 0.00000 -0.00160 -0.00160 2.05841 R15 2.05558 -0.00070 0.00000 -0.00196 -0.00196 2.05361 R16 2.89675 -0.00843 0.00000 -0.02838 -0.02838 2.86837 R17 1.87646 -0.02270 0.00000 -0.04587 -0.04587 1.83059 A1 1.95259 -0.00140 0.00000 -0.00930 -0.00929 1.94330 A2 1.93172 -0.00093 0.00000 -0.00121 -0.00131 1.93041 A3 1.86907 0.00321 0.00000 0.02104 0.02100 1.89007 A4 1.92938 -0.00023 0.00000 -0.00484 -0.00486 1.92452 A5 1.88968 -0.00053 0.00000 -0.00525 -0.00525 1.88443 A6 1.88881 0.00004 0.00000 0.00061 0.00056 1.88937 A7 1.93090 0.00092 0.00000 -0.00351 -0.00409 1.92680 A8 1.85629 -0.00101 0.00000 0.00774 0.00795 1.86424 A9 1.99727 -0.00437 0.00000 -0.02717 -0.02791 1.96936 A10 1.85628 -0.00101 0.00000 0.00772 0.00794 1.86421 A11 1.99727 -0.00437 0.00000 -0.02721 -0.02796 1.96931 A12 1.81001 0.01107 0.00000 0.05248 0.05242 1.86243 A13 1.92259 -0.00017 0.00000 -0.00106 -0.00106 1.92152 A14 1.92258 -0.00017 0.00000 -0.00107 -0.00107 1.92152 A15 1.88930 0.00002 0.00000 0.00008 0.00008 1.88937 A16 1.93070 -0.00030 0.00000 -0.00174 -0.00175 1.92895 A17 1.89893 0.00032 0.00000 0.00196 0.00196 1.90089 A18 1.89893 0.00032 0.00000 0.00196 0.00196 1.90089 A19 1.92938 -0.00023 0.00000 -0.00484 -0.00486 1.92452 A20 1.93171 -0.00093 0.00000 -0.00120 -0.00130 1.93041 A21 1.88879 0.00004 0.00000 0.00063 0.00057 1.88937 A22 1.95259 -0.00140 0.00000 -0.00931 -0.00930 1.94329 A23 1.88970 -0.00053 0.00000 -0.00525 -0.00525 1.88445 A24 1.86907 0.00320 0.00000 0.02103 0.02099 1.89007 A25 1.89812 0.00145 0.00000 0.02147 0.02115 1.91927 A26 1.92624 -0.00047 0.00000 -0.01460 -0.01451 1.91173 A27 1.90897 -0.00032 0.00000 0.00466 0.00410 1.91307 A28 1.90572 -0.00158 0.00000 -0.01730 -0.01708 1.88865 A29 1.89811 0.00145 0.00000 0.02141 0.02109 1.91921 A30 1.92623 -0.00047 0.00000 -0.01458 -0.01449 1.91174 A31 1.94417 -0.00609 0.00000 -0.03681 -0.03681 1.90736 D1 0.94489 0.00173 0.00000 0.05048 0.05055 0.99544 D2 3.03503 0.00041 0.00000 0.03381 0.03381 3.06884 D3 -1.12578 -0.00069 0.00000 0.00934 0.00937 -1.11642 D4 3.05319 0.00159 0.00000 0.04843 0.04846 3.10165 D5 -1.13985 0.00027 0.00000 0.03177 0.03172 -1.10813 D6 0.98251 -0.00083 0.00000 0.00730 0.00728 0.98980 D7 -1.13818 0.00104 0.00000 0.04000 0.04001 -1.09816 D8 0.95197 -0.00028 0.00000 0.02333 0.02328 0.97524 D9 3.07433 -0.00138 0.00000 -0.00114 -0.00117 3.07317 D10 1.07365 -0.00068 0.00000 -0.01711 -0.01711 1.05654 D11 -1.02921 -0.00004 0.00000 -0.00195 -0.00177 -1.03098 D12 -3.13205 0.00061 0.00000 0.01323 0.01357 -3.11848 D13 3.13245 -0.00061 0.00000 -0.01361 -0.01395 3.11850 D14 1.02960 0.00004 0.00000 0.00156 0.00138 1.03098 D15 -1.07324 0.00068 0.00000 0.01673 0.01673 -1.05652 D16 -1.03855 -0.00065 0.00000 -0.01539 -0.01556 -1.05411 D17 -3.14140 0.00000 0.00000 -0.00023 -0.00023 3.14155 D18 1.03894 0.00064 0.00000 0.01495 0.01512 1.05406 D19 1.12693 -0.00351 0.00000 -0.02854 -0.02771 1.09922 D20 -1.12743 0.00351 0.00000 0.02856 0.02773 -1.09970 D21 3.14135 0.00000 0.00000 0.00003 0.00003 3.14138 D22 1.05599 -0.00051 0.00000 -0.00664 -0.00667 1.04931 D23 3.14153 0.00000 0.00000 0.00004 0.00004 3.14157 D24 -1.05613 0.00051 0.00000 0.00667 0.00670 -1.04943 D25 -3.13796 -0.00052 0.00000 -0.00675 -0.00678 3.13844 D26 -1.05242 0.00000 0.00000 -0.00006 -0.00007 -1.05248 D27 1.03311 0.00050 0.00000 0.00656 0.00659 1.03971 D28 -1.03325 -0.00050 0.00000 -0.00653 -0.00656 -1.03981 D29 1.05229 0.00001 0.00000 0.00016 0.00016 1.05245 D30 3.13782 0.00052 0.00000 0.00678 0.00681 -3.13855 D31 -3.07437 0.00138 0.00000 0.00117 0.00120 -3.07318 D32 1.13813 -0.00104 0.00000 -0.04000 -0.04002 1.09811 D33 -0.95200 0.00028 0.00000 -0.02331 -0.02326 -0.97526 D34 -0.98255 0.00083 0.00000 -0.00726 -0.00725 -0.98979 D35 -3.05323 -0.00159 0.00000 -0.04843 -0.04846 -3.10169 D36 1.13983 -0.00027 0.00000 -0.03174 -0.03170 1.10813 D37 1.12576 0.00069 0.00000 -0.00932 -0.00935 1.11642 D38 -0.94491 -0.00173 0.00000 -0.05049 -0.05056 -0.99548 D39 -3.03505 -0.00041 0.00000 -0.03380 -0.03380 -3.06885 Item Value Threshold Converged? Maximum Force 0.024412 0.000450 NO RMS Force 0.004380 0.000300 NO Maximum Displacement 0.261674 0.001800 NO RMS Displacement 0.047134 0.001200 NO Predicted change in Energy=-2.784051D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.378845 0.894421 1.240969 2 1 0 0.547763 1.461903 1.258964 3 1 0 -1.245542 1.552107 1.188286 4 1 0 -0.448997 0.246475 2.115069 5 6 0 0.852740 -0.883124 -0.000641 6 1 0 0.789388 -1.505563 0.898358 7 1 0 0.789164 -1.504447 -0.900394 8 6 0 -1.604417 -0.854727 -0.000357 9 1 0 -2.483368 -0.210602 0.000156 10 1 0 -1.595364 -1.475405 -0.896711 11 1 0 -1.595149 -1.476531 0.895213 12 6 0 -0.379052 0.895879 -1.239845 13 1 0 -0.449339 0.248955 -2.114690 14 1 0 -1.245732 1.553515 -1.186266 15 1 0 0.547561 1.463379 -1.257319 16 7 0 -0.378177 0.020314 0.000048 17 8 0 1.965877 -0.043907 -0.000295 18 1 0 2.771772 -0.581428 -0.000522 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086721 0.000000 3 H 1.089261 1.796963 0.000000 4 H 1.090323 1.789891 1.788319 0.000000 5 C 2.493605 2.679322 3.427344 2.728872 0.000000 6 H 2.691110 2.999045 3.684338 2.466500 1.095281 7 H 3.421148 3.677001 4.224351 3.700242 1.095281 8 C 2.470311 3.403608 2.708232 2.650032 2.457321 9 H 2.681364 3.683697 2.459880 2.969923 3.403220 10 H 3.415505 4.227021 3.692617 3.653744 2.673378 11 H 2.687072 3.654966 3.062804 2.402178 2.673358 12 C 2.480815 2.724595 2.660312 3.417903 2.493550 13 H 3.417901 3.721156 3.638928 4.229759 2.728776 14 H 2.660333 3.033837 2.374553 3.638949 3.427317 15 H 2.724590 2.516284 3.033822 3.721153 2.679263 16 N 1.517877 2.126126 2.123823 2.128257 1.526878 17 O 2.814058 2.421620 3.777989 3.223462 1.394044 18 H 3.694025 3.272266 4.701495 3.941384 1.942603 6 7 8 9 10 6 H 0.000000 7 H 1.798753 0.000000 8 C 2.638480 2.638453 0.000000 9 H 3.632440 3.632422 1.089703 0.000000 10 H 2.985000 2.384708 1.090309 1.786799 0.000000 11 H 2.384715 2.984951 1.090308 1.786796 1.791924 12 C 3.421123 2.691007 2.470318 2.681427 2.687033 13 H 3.700167 2.466338 2.650042 2.970023 2.402137 14 H 4.224373 3.684244 2.708259 2.459969 3.062751 15 H 3.676960 2.998959 3.403613 3.683746 3.654944 16 N 2.120959 2.120938 1.506440 2.117818 2.126711 17 O 2.080418 2.080386 3.661206 4.452367 3.941470 18 H 2.364711 2.364840 4.384715 5.268208 4.546892 11 12 13 14 15 11 H 0.000000 12 C 3.415508 0.000000 13 H 3.653724 1.090324 0.000000 14 H 3.692672 1.089261 1.788320 0.000000 15 H 4.227017 1.086726 1.789894 1.796962 0.000000 16 N 2.126708 1.517876 2.128252 2.123840 2.126123 17 O 3.941478 2.813960 3.223306 3.777925 2.421495 18 H 4.546818 3.694056 3.941421 4.701522 3.272291 16 17 18 16 N 0.000000 17 O 2.344933 0.000000 18 H 3.206910 0.968708 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 0.438024 -0.874526 1.239867 2 1 0 -0.454338 -1.494486 1.257264 3 1 0 1.341173 -1.481109 1.186302 4 1 0 0.470865 -0.224667 2.114743 5 6 0 -0.894161 0.830583 0.000531 6 1 0 -0.866634 1.454555 0.900276 7 1 0 -0.866647 1.455619 -0.898476 8 6 0 1.560549 0.943837 0.000540 9 1 0 2.475160 0.351435 0.000187 10 1 0 1.515592 1.564040 -0.895061 11 1 0 1.515612 1.562994 0.896863 12 6 0 0.437899 -0.872984 -1.240948 13 1 0 0.470642 -0.222032 -2.115016 14 1 0 1.341047 -1.479645 -1.188250 15 1 0 -0.454472 -1.492919 -1.259019 16 7 0 0.386775 -0.000418 0.000005 17 8 0 -1.957084 -0.071389 -0.000032 18 1 0 -2.792617 0.418795 0.000471 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5490948 2.7093662 2.6999658 Standard basis: 6-31G(d,p) (6D, 7F) There are 150 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. 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 285.1735094524 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 150 RedAO= T NBF= 150 NBsUse= 150 1.00D-06 NBFU= 150 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. Keep R1 ints in memory in canonical form, NReq=66092252. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -289.392890160 A.U. after 11 cycles Convg = 0.9882D-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 0.000623452 -0.003313895 -0.003162749 2 1 0.000388558 0.000877012 0.000363821 3 1 0.000157793 0.000515428 0.000588298 4 1 0.000375111 0.000559860 0.000452770 5 6 0.003512517 0.005651250 0.000000778 6 1 -0.001975630 -0.000953683 0.000565318 7 1 -0.001978141 -0.000957186 -0.000564211 8 6 0.001288353 0.000890078 0.000000438 9 1 -0.000568256 -0.000625062 -0.000001223 10 1 -0.000690973 -0.000390850 0.000213859 11 1 -0.000691077 -0.000390666 -0.000213433 12 6 0.000624036 -0.003312773 0.003157184 13 1 0.000374988 0.000561182 -0.000452024 14 1 0.000156985 0.000514268 -0.000585814 15 1 0.000385386 0.000875571 -0.000363714 16 7 0.001997987 -0.000164024 -0.000003606 17 8 -0.003966437 -0.001975212 0.000003223 18 1 -0.000014652 0.001638702 0.000001084 ------------------------------------------------------------------- Cartesian Forces: Max 0.005651250 RMS 0.001568222 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005578382 RMS 0.001182056 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= -2.56D-03 DEPred=-2.78D-03 R= 9.20D-01 SS= 1.41D+00 RLast= 1.97D-01 DXNew= 5.0454D-01 5.9229D-01 Trust test= 9.20D-01 RLast= 1.97D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00230 0.00231 0.01367 Eigenvalues --- 0.04732 0.04875 0.04960 0.05574 0.05813 Eigenvalues --- 0.05905 0.05924 0.05931 0.05980 0.06008 Eigenvalues --- 0.06296 0.11085 0.13423 0.14277 0.14526 Eigenvalues --- 0.15365 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16622 Eigenvalues --- 0.24463 0.25324 0.29158 0.29230 0.30981 Eigenvalues --- 0.34137 0.34188 0.34644 0.34646 0.34655 Eigenvalues --- 0.34663 0.34749 0.34800 0.34811 0.35072 Eigenvalues --- 0.35131 0.39494 0.48600 RFO step: Lambda=-6.67134424D-04 EMin= 2.29999906D-03 Quartic linear search produced a step of -0.04713. Iteration 1 RMS(Cart)= 0.02429135 RMS(Int)= 0.00033447 Iteration 2 RMS(Cart)= 0.00036144 RMS(Int)= 0.00003051 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00003051 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05360 0.00080 0.00009 0.00184 0.00194 2.05554 R2 2.05841 0.00016 0.00008 0.00018 0.00025 2.05866 R3 2.06041 0.00001 0.00010 -0.00032 -0.00022 2.06019 R4 2.86837 -0.00222 0.00134 -0.01172 -0.01038 2.85799 R5 2.06978 0.00112 0.00006 0.00292 0.00298 2.07276 R6 2.06978 0.00112 0.00006 0.00293 0.00298 2.07277 R7 2.88538 -0.00558 0.00089 -0.02136 -0.02048 2.86491 R8 2.63436 -0.00338 0.00272 -0.01680 -0.01408 2.62028 R9 2.05924 0.00009 0.00008 -0.00002 0.00006 2.05930 R10 2.06038 0.00004 0.00009 -0.00021 -0.00011 2.06027 R11 2.06038 0.00004 0.00009 -0.00020 -0.00011 2.06027 R12 2.84676 0.00084 0.00152 -0.00244 -0.00092 2.84584 R13 2.06041 0.00001 0.00010 -0.00033 -0.00022 2.06019 R14 2.05841 0.00016 0.00008 0.00017 0.00025 2.05865 R15 2.05361 0.00079 0.00009 0.00183 0.00193 2.05554 R16 2.86837 -0.00222 0.00134 -0.01171 -0.01038 2.85799 R17 1.83059 -0.00092 0.00216 -0.00902 -0.00686 1.82373 A1 1.94330 -0.00082 0.00044 -0.00766 -0.00723 1.93607 A2 1.93041 -0.00070 0.00006 -0.00473 -0.00468 1.92573 A3 1.89007 0.00047 -0.00099 0.00530 0.00430 1.89438 A4 1.92452 -0.00061 0.00023 -0.00267 -0.00247 1.92205 A5 1.88443 0.00090 0.00025 0.00464 0.00488 1.88931 A6 1.88937 0.00088 -0.00003 0.00592 0.00587 1.89525 A7 1.92680 -0.00040 0.00019 -0.00232 -0.00228 1.92452 A8 1.86424 -0.00027 -0.00037 -0.00767 -0.00803 1.85621 A9 1.96936 0.00247 0.00132 0.01313 0.01437 1.98373 A10 1.86421 -0.00026 -0.00037 -0.00765 -0.00800 1.85621 A11 1.96931 0.00248 0.00132 0.01319 0.01443 1.98374 A12 1.86243 -0.00450 -0.00247 -0.01155 -0.01400 1.84843 A13 1.92152 -0.00084 0.00005 -0.00505 -0.00501 1.91651 A14 1.92152 -0.00084 0.00005 -0.00504 -0.00501 1.91651 A15 1.88937 0.00091 0.00000 0.00552 0.00550 1.89487 A16 1.92895 -0.00087 0.00008 -0.00564 -0.00557 1.92338 A17 1.90089 0.00086 -0.00009 0.00534 0.00523 1.90612 A18 1.90089 0.00086 -0.00009 0.00534 0.00524 1.90612 A19 1.92452 -0.00061 0.00023 -0.00268 -0.00247 1.92205 A20 1.93041 -0.00070 0.00006 -0.00472 -0.00467 1.92573 A21 1.88937 0.00088 -0.00003 0.00593 0.00588 1.89525 A22 1.94329 -0.00082 0.00044 -0.00765 -0.00722 1.93607 A23 1.88445 0.00089 0.00025 0.00462 0.00485 1.88930 A24 1.89007 0.00047 -0.00099 0.00531 0.00431 1.89438 A25 1.91927 -0.00066 -0.00100 -0.00743 -0.00845 1.91082 A26 1.91173 0.00030 0.00068 0.00618 0.00686 1.91859 A27 1.91307 0.00018 -0.00019 -0.00054 -0.00081 1.91226 A28 1.88865 0.00053 0.00080 0.00315 0.00398 1.89262 A29 1.91921 -0.00065 -0.00099 -0.00737 -0.00839 1.91082 A30 1.91174 0.00030 0.00068 0.00617 0.00685 1.91859 A31 1.90736 0.00248 0.00173 0.00882 0.01055 1.91792 D1 0.99544 -0.00036 -0.00238 0.03631 0.03393 1.02937 D2 3.06884 0.00007 -0.00159 0.03943 0.03784 3.10668 D3 -1.11642 0.00074 -0.00044 0.05050 0.05006 -1.06636 D4 3.10165 -0.00056 -0.00228 0.03285 0.03056 3.13221 D5 -1.10813 -0.00013 -0.00150 0.03597 0.03446 -1.07367 D6 0.98980 0.00054 -0.00034 0.04704 0.04669 1.03648 D7 -1.09816 -0.00030 -0.00189 0.03556 0.03369 -1.06447 D8 0.97524 0.00013 -0.00110 0.03869 0.03759 1.01283 D9 3.07317 0.00081 0.00005 0.04975 0.04981 3.12298 D10 1.05654 0.00067 0.00081 0.01020 0.01099 1.06753 D11 -1.03098 0.00037 0.00008 0.00514 0.00522 -1.02576 D12 -3.11848 0.00006 -0.00064 0.00006 -0.00057 -3.11905 D13 3.11850 -0.00006 0.00066 -0.00022 0.00043 3.11893 D14 1.03098 -0.00037 -0.00006 -0.00527 -0.00534 1.02564 D15 -1.05652 -0.00067 -0.00079 -0.01036 -0.01113 -1.06765 D16 -1.05411 0.00031 0.00073 0.00503 0.00575 -1.04836 D17 3.14155 0.00000 0.00001 -0.00003 -0.00001 3.14154 D18 1.05406 -0.00030 -0.00071 -0.00511 -0.00581 1.04825 D19 1.09922 0.00177 0.00131 0.00929 0.01072 1.10994 D20 -1.09970 -0.00177 -0.00131 -0.00929 -0.01072 -1.11042 D21 3.14138 0.00000 0.00000 -0.00003 -0.00003 3.14135 D22 1.04931 0.00030 0.00031 0.00357 0.00389 1.05320 D23 3.14157 0.00000 0.00000 0.00006 0.00006 -3.14155 D24 -1.04943 -0.00030 -0.00032 -0.00338 -0.00370 -1.05313 D25 3.13844 0.00031 0.00032 0.00379 0.00411 -3.14063 D26 -1.05248 0.00001 0.00000 0.00028 0.00028 -1.05220 D27 1.03971 -0.00028 -0.00031 -0.00317 -0.00348 1.03622 D28 -1.03981 0.00029 0.00031 0.00335 0.00366 -1.03615 D29 1.05245 -0.00002 -0.00001 -0.00016 -0.00017 1.05228 D30 -3.13855 -0.00031 -0.00032 -0.00361 -0.00393 3.14070 D31 -3.07318 -0.00081 -0.00006 -0.04977 -0.04983 -3.12300 D32 1.09811 0.00030 0.00189 -0.03554 -0.03366 1.06445 D33 -0.97526 -0.00013 0.00110 -0.03870 -0.03760 -1.01286 D34 -0.98979 -0.00055 0.00034 -0.04706 -0.04671 -1.03651 D35 -3.10169 0.00056 0.00228 -0.03283 -0.03055 -3.13224 D36 1.10813 0.00013 0.00149 -0.03599 -0.03449 1.07364 D37 1.11642 -0.00074 0.00044 -0.05053 -0.05009 1.06633 D38 -0.99548 0.00036 0.00238 -0.03630 -0.03393 -1.02940 D39 -3.06885 -0.00007 0.00159 -0.03946 -0.03786 -3.10671 Item Value Threshold Converged? Maximum Force 0.005578 0.000450 NO RMS Force 0.001182 0.000300 NO Maximum Displacement 0.102310 0.001800 NO RMS Displacement 0.024306 0.001200 NO Predicted change in Energy=-3.495936D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.364554 0.886691 1.236118 2 1 0 0.548671 1.477611 1.231498 3 1 0 -1.243944 1.529221 1.211459 4 1 0 -0.394857 0.242969 2.115465 5 6 0 0.841617 -0.882673 -0.000637 6 1 0 0.767280 -1.505776 0.898983 7 1 0 0.767037 -1.504775 -0.900931 8 6 0 -1.609854 -0.853430 -0.000373 9 1 0 -2.489262 -0.209873 0.000063 10 1 0 -1.608590 -1.476685 -0.894910 11 1 0 -1.608449 -1.477710 0.893449 12 6 0 -0.364797 0.888183 -1.235013 13 1 0 -0.395248 0.245526 -2.115133 14 1 0 -1.244195 1.530664 -1.209412 15 1 0 0.548416 1.479119 -1.229847 16 7 0 -0.379800 0.015395 0.000028 17 8 0 1.937735 -0.033456 -0.000304 18 1 0 2.753075 -0.549785 -0.000480 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087745 0.000000 3 H 1.089394 1.793470 0.000000 4 H 1.090205 1.787732 1.786791 0.000000 5 C 2.472865 2.678603 3.411154 2.697003 0.000000 6 H 2.668072 3.009809 3.654295 2.426623 1.096859 7 H 3.400968 3.672814 4.208487 3.674677 1.096860 8 C 2.471377 3.407417 2.698046 2.674898 2.451646 9 H 2.691592 3.686879 2.458200 3.011067 3.398149 10 H 3.416789 4.231223 3.688526 3.673243 2.675087 11 H 2.693526 3.674420 3.045591 2.434514 2.675123 12 C 2.471132 2.695464 2.677509 3.412171 2.472863 13 H 3.412172 3.689032 3.665293 4.230599 2.696991 14 H 2.677514 3.029063 2.420871 3.665288 3.411149 15 H 2.695454 2.461346 3.029033 3.689030 2.678616 16 N 1.512384 2.125242 2.122729 2.127696 1.516043 17 O 2.770550 2.393775 3.746120 3.161310 1.386594 18 H 3.648596 3.238441 4.665536 3.874940 1.940228 6 7 8 9 10 6 H 0.000000 7 H 1.799914 0.000000 8 C 2.623960 2.623903 0.000000 9 H 3.618354 3.618293 1.089736 0.000000 10 H 2.977190 2.375800 1.090250 1.783640 0.000000 11 H 2.375901 2.977157 1.090250 1.783642 1.788360 12 C 3.400967 2.668128 2.471381 2.691560 2.693565 13 H 3.674701 2.426674 2.674918 3.011036 2.434575 14 H 4.208482 3.654326 2.698034 2.458148 3.045627 15 H 3.672794 3.009918 3.407422 3.686850 3.674457 16 N 2.106626 2.106628 1.505952 2.121456 2.130057 17 O 2.084804 2.084813 3.641119 4.430511 3.931876 18 H 2.380406 2.380581 4.373483 5.253345 4.547886 11 12 13 14 15 11 H 0.000000 12 C 3.416793 0.000000 13 H 3.673277 1.090205 0.000000 14 H 3.688498 1.089393 1.786791 0.000000 15 H 4.231228 1.087745 1.787731 1.793468 0.000000 16 N 2.130057 1.512386 2.127700 2.122725 2.125245 17 O 3.931931 2.770484 3.161193 3.746077 2.393714 18 H 4.547861 3.648691 3.875076 4.665613 3.238567 16 17 18 16 N 0.000000 17 O 2.318050 0.000000 18 H 3.183447 0.965077 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 0.404899 -0.874530 1.235821 2 1 0 -0.484081 -1.501334 1.231133 3 1 0 1.309165 -1.481537 1.210848 4 1 0 0.409676 -0.230383 2.115366 5 6 0 -0.870924 0.845796 -0.000226 6 1 0 -0.821324 1.471088 0.899579 7 1 0 -0.821293 1.470652 -0.900335 8 6 0 1.579768 0.914164 -0.000284 9 1 0 2.484098 0.306124 -0.000162 10 1 0 1.553570 1.537150 -0.894626 11 1 0 1.553638 1.537618 0.893734 12 6 0 0.404854 -0.875251 -1.235311 13 1 0 0.409575 -0.231621 -2.115233 14 1 0 1.309134 -1.482224 -1.210023 15 1 0 -0.484111 -1.502073 -1.230213 16 7 0 0.385275 -0.002938 0.000002 17 8 0 -1.932368 -0.046381 -0.000019 18 1 0 -2.767615 0.437082 0.000071 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5773107 2.7468183 2.7379896 Standard basis: 6-31G(d,p) (6D, 7F) There are 150 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. 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 286.3717709061 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 150 RedAO= T NBF= 150 NBsUse= 150 1.00D-06 NBFU= 150 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. Keep R1 ints in memory in canonical form, NReq=66092252. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -289.393147967 A.U. after 10 cycles Convg = 0.6751D-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 -0.000581674 0.000016995 -0.000378118 2 1 -0.000173216 -0.000047420 0.000166373 3 1 -0.000128659 0.000296115 0.000204181 4 1 0.000028434 0.000054750 0.000235462 5 6 0.000213335 0.000774694 0.000002146 6 1 0.000168874 -0.000879850 -0.000104301 7 1 0.000169935 -0.000877967 0.000102498 8 6 -0.000383359 0.000514515 0.000000001 9 1 -0.000089040 -0.000008247 0.000000551 10 1 0.000064131 -0.000057259 -0.000167946 11 1 0.000064391 -0.000057684 0.000167448 12 6 -0.000581753 0.000017247 0.000378880 13 1 0.000028565 0.000054466 -0.000235716 14 1 -0.000129177 0.000296747 -0.000204288 15 1 -0.000173586 -0.000047586 -0.000166831 16 7 -0.000715561 0.000552441 0.000000850 17 8 -0.000572048 -0.000113345 -0.000001238 18 1 0.002790408 -0.000488613 0.000000049 ------------------------------------------------------------------- Cartesian Forces: Max 0.002790408 RMS 0.000498845 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003172312 RMS 0.000597348 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= -2.58D-04 DEPred=-3.50D-04 R= 7.37D-01 SS= 1.41D+00 RLast= 1.79D-01 DXNew= 8.4853D-01 5.3687D-01 Trust test= 7.37D-01 RLast= 1.79D-01 DXMaxT set to 5.37D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00230 0.00237 0.01367 Eigenvalues --- 0.04692 0.04847 0.05213 0.05679 0.05756 Eigenvalues --- 0.05847 0.05858 0.05884 0.05921 0.05938 Eigenvalues --- 0.06145 0.11373 0.13341 0.13902 0.14295 Eigenvalues --- 0.14540 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16103 0.16417 Eigenvalues --- 0.24397 0.27731 0.29158 0.30080 0.33979 Eigenvalues --- 0.34137 0.34340 0.34644 0.34648 0.34655 Eigenvalues --- 0.34688 0.34748 0.34800 0.34837 0.35072 Eigenvalues --- 0.36276 0.40124 0.50633 RFO step: Lambda=-7.34748999D-05 EMin= 2.29999555D-03 Quartic linear search produced a step of -0.19561. Iteration 1 RMS(Cart)= 0.00578413 RMS(Int)= 0.00001244 Iteration 2 RMS(Cart)= 0.00001243 RMS(Int)= 0.00000724 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000724 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05554 -0.00017 -0.00038 0.00019 -0.00019 2.05535 R2 2.05866 0.00027 -0.00005 0.00070 0.00065 2.05931 R3 2.06019 0.00016 0.00004 0.00031 0.00036 2.06055 R4 2.85799 0.00036 0.00203 -0.00167 0.00036 2.85835 R5 2.07276 0.00040 -0.00058 0.00178 0.00120 2.07396 R6 2.07277 0.00040 -0.00058 0.00178 0.00120 2.07397 R7 2.86491 0.00317 0.00401 0.00299 0.00699 2.87190 R8 2.62028 0.00138 0.00275 -0.00079 0.00197 2.62225 R9 2.05930 0.00007 -0.00001 0.00019 0.00018 2.05948 R10 2.06027 0.00017 0.00002 0.00037 0.00039 2.06067 R11 2.06027 0.00017 0.00002 0.00037 0.00039 2.06067 R12 2.84584 0.00005 0.00018 0.00023 0.00041 2.84625 R13 2.06019 0.00016 0.00004 0.00031 0.00036 2.06055 R14 2.05865 0.00027 -0.00005 0.00070 0.00065 2.05931 R15 2.05554 -0.00017 -0.00038 0.00019 -0.00019 2.05535 R16 2.85799 0.00036 0.00203 -0.00167 0.00036 2.85836 R17 1.82373 0.00262 0.00134 0.00274 0.00408 1.82781 A1 1.93607 -0.00022 0.00141 -0.00301 -0.00160 1.93447 A2 1.92573 -0.00020 0.00091 -0.00260 -0.00168 1.92405 A3 1.89438 0.00014 -0.00084 0.00158 0.00074 1.89511 A4 1.92205 -0.00021 0.00048 -0.00143 -0.00095 1.92110 A5 1.88931 0.00034 -0.00095 0.00322 0.00227 1.89158 A6 1.89525 0.00018 -0.00115 0.00253 0.00139 1.89663 A7 1.92452 -0.00046 0.00045 -0.00785 -0.00737 1.91715 A8 1.85621 -0.00003 0.00157 -0.00084 0.00072 1.85693 A9 1.98373 -0.00053 -0.00281 0.00313 0.00033 1.98406 A10 1.85621 -0.00003 0.00157 -0.00084 0.00072 1.85693 A11 1.98374 -0.00053 -0.00282 0.00314 0.00033 1.98407 A12 1.84843 0.00176 0.00274 0.00330 0.00603 1.85446 A13 1.91651 0.00001 0.00098 -0.00130 -0.00032 1.91619 A14 1.91651 0.00001 0.00098 -0.00130 -0.00032 1.91619 A15 1.89487 0.00012 -0.00108 0.00226 0.00118 1.89606 A16 1.92338 0.00009 0.00109 -0.00130 -0.00021 1.92317 A17 1.90612 -0.00011 -0.00102 0.00086 -0.00016 1.90597 A18 1.90612 -0.00011 -0.00102 0.00086 -0.00016 1.90597 A19 1.92205 -0.00021 0.00048 -0.00143 -0.00095 1.92110 A20 1.92573 -0.00020 0.00091 -0.00260 -0.00168 1.92405 A21 1.89525 0.00018 -0.00115 0.00253 0.00138 1.89663 A22 1.93607 -0.00022 0.00141 -0.00301 -0.00160 1.93447 A23 1.88930 0.00034 -0.00095 0.00322 0.00227 1.89157 A24 1.89438 0.00014 -0.00084 0.00158 0.00074 1.89512 A25 1.91082 0.00025 0.00165 0.00134 0.00300 1.91382 A26 1.91859 -0.00020 -0.00134 -0.00158 -0.00293 1.91566 A27 1.91226 -0.00007 0.00016 -0.00095 -0.00078 1.91148 A28 1.89262 -0.00002 -0.00078 0.00146 0.00068 1.89331 A29 1.91082 0.00025 0.00164 0.00136 0.00300 1.91382 A30 1.91859 -0.00020 -0.00134 -0.00159 -0.00293 1.91566 A31 1.91792 0.00196 -0.00206 0.01299 0.01093 1.92884 D1 1.02937 0.00011 -0.00664 0.01154 0.00490 1.03428 D2 3.10668 0.00011 -0.00740 0.01320 0.00579 3.11247 D3 -1.06636 -0.00031 -0.00979 0.00964 -0.00016 -1.06651 D4 3.13221 0.00012 -0.00598 0.01071 0.00473 3.13694 D5 -1.07367 0.00012 -0.00674 0.01236 0.00562 -1.06805 D6 1.03648 -0.00030 -0.00913 0.00880 -0.00033 1.03615 D7 -1.06447 0.00016 -0.00659 0.01228 0.00569 -1.05878 D8 1.01283 0.00016 -0.00735 0.01393 0.00658 1.01941 D9 3.12298 -0.00026 -0.00974 0.01037 0.00063 3.12361 D10 1.06753 0.00017 -0.00215 0.00474 0.00260 1.07013 D11 -1.02576 0.00028 -0.00102 0.00499 0.00398 -1.02178 D12 -3.11905 0.00039 0.00011 0.00524 0.00535 -3.11369 D13 3.11893 -0.00039 -0.00008 -0.00509 -0.00517 3.11376 D14 1.02564 -0.00028 0.00104 -0.00484 -0.00380 1.02184 D15 -1.06765 -0.00017 0.00218 -0.00459 -0.00242 -1.07007 D16 -1.04836 -0.00011 -0.00112 -0.00017 -0.00129 -1.04965 D17 3.14154 0.00000 0.00000 0.00008 0.00008 -3.14156 D18 1.04825 0.00011 0.00114 0.00033 0.00146 1.04971 D19 1.10994 -0.00079 -0.00210 -0.00275 -0.00488 1.10506 D20 -1.11042 0.00079 0.00210 0.00273 0.00486 -1.10556 D21 3.14135 0.00000 0.00001 -0.00001 -0.00001 3.14134 D22 1.05320 -0.00017 -0.00076 -0.00163 -0.00239 1.05081 D23 -3.14155 0.00000 -0.00001 -0.00005 -0.00006 3.14157 D24 -1.05313 0.00017 0.00072 0.00156 0.00228 -1.05085 D25 -3.14063 -0.00016 -0.00080 -0.00136 -0.00216 3.14039 D26 -1.05220 0.00001 -0.00005 0.00022 0.00017 -1.05203 D27 1.03622 0.00019 0.00068 0.00183 0.00251 1.03873 D28 -1.03615 -0.00019 -0.00072 -0.00190 -0.00262 -1.03876 D29 1.05228 -0.00002 0.00003 -0.00032 -0.00028 1.05200 D30 3.14070 0.00016 0.00077 0.00129 0.00206 -3.14043 D31 -3.12300 0.00026 0.00975 -0.01039 -0.00064 -3.12365 D32 1.06445 -0.00016 0.00658 -0.01229 -0.00570 1.05875 D33 -1.01286 -0.00016 0.00735 -0.01395 -0.00659 -1.01945 D34 -1.03651 0.00030 0.00914 -0.00882 0.00031 -1.03619 D35 -3.13224 -0.00012 0.00598 -0.01072 -0.00474 -3.13698 D36 1.07364 -0.00012 0.00675 -0.01238 -0.00563 1.06801 D37 1.06633 0.00031 0.00980 -0.00965 0.00015 1.06648 D38 -1.02940 -0.00011 0.00664 -0.01155 -0.00491 -1.03431 D39 -3.10671 -0.00011 0.00741 -0.01321 -0.00580 -3.11251 Item Value Threshold Converged? Maximum Force 0.003172 0.000450 NO RMS Force 0.000597 0.000300 NO Maximum Displacement 0.026418 0.001800 NO RMS Displacement 0.005780 0.001200 NO Predicted change in Energy=-5.291439D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.367783 0.888233 1.235921 2 1 0 0.542262 1.483863 1.231825 3 1 0 -1.249784 1.527825 1.212988 4 1 0 -0.394194 0.245810 2.116577 5 6 0 0.845110 -0.884779 -0.000648 6 1 0 0.768894 -1.511421 0.897131 7 1 0 0.768728 -1.510306 -0.899190 8 6 0 -1.610093 -0.851043 -0.000361 9 1 0 -2.489483 -0.207302 0.000137 10 1 0 -1.609429 -1.474479 -0.895027 11 1 0 -1.609214 -1.475571 0.893543 12 6 0 -0.368055 0.889707 -1.234840 13 1 0 -0.394622 0.248334 -2.116255 14 1 0 -1.250072 1.529243 -1.210966 15 1 0 0.541971 1.485361 -1.230221 16 7 0 -0.378706 0.016271 0.000022 17 8 0 1.947698 -0.042264 -0.000224 18 1 0 2.767055 -0.556267 -0.000391 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087646 0.000000 3 H 1.089739 1.792684 0.000000 4 H 1.090394 1.786760 1.786637 0.000000 5 C 2.478665 2.687223 3.417917 2.701249 0.000000 6 H 2.676780 3.022434 3.662219 2.434683 1.097495 7 H 3.406368 3.682059 4.214965 3.678475 1.097496 8 C 2.469171 3.406273 2.694634 2.676363 2.455435 9 H 2.688674 3.683554 2.453269 3.012451 3.402718 10 H 3.415410 4.231437 3.686041 3.675044 2.678138 11 H 2.691829 3.674443 3.041648 2.436234 2.678119 12 C 2.470761 2.695576 2.678899 3.412811 2.478669 13 H 3.412811 3.689705 3.667732 4.232833 2.701237 14 H 2.678915 3.030140 2.423954 3.667734 3.417918 15 H 2.695564 2.462046 3.030092 3.689708 2.687249 16 N 1.512574 2.125875 2.124820 2.129021 1.519743 17 O 2.784839 2.412935 3.763105 3.169904 1.387635 18 H 3.666368 3.260397 4.685160 3.888236 1.949818 6 7 8 9 10 6 H 0.000000 7 H 1.796321 0.000000 8 C 2.627007 2.627034 0.000000 9 H 3.622477 3.622505 1.089830 0.000000 10 H 2.978190 2.378431 1.090459 1.783690 0.000000 11 H 2.378381 2.978205 1.090459 1.783690 1.788570 12 C 3.406371 2.676751 2.469172 2.688690 2.691813 13 H 3.678451 2.434635 2.676380 3.012501 2.436234 14 H 4.214966 3.662188 2.694614 2.453263 3.041595 15 H 3.682095 3.022420 3.406276 3.683558 3.674443 16 N 2.110837 2.110835 1.506170 2.122584 2.130288 17 O 2.086444 2.086446 3.648561 4.440249 3.937647 18 H 2.389668 2.389841 4.387062 5.268108 4.560384 11 12 13 14 15 11 H 0.000000 12 C 3.415411 0.000000 13 H 3.675047 1.090394 0.000000 14 H 3.686035 1.089739 1.786637 0.000000 15 H 4.231441 1.087645 1.786758 1.792684 0.000000 16 N 2.130287 1.512577 2.129023 2.124820 2.125881 17 O 3.937615 2.784880 3.169937 3.763146 2.413006 18 H 4.560260 3.666553 3.888504 4.685313 3.260632 16 17 18 16 N 0.000000 17 O 2.327140 0.000000 18 H 3.197438 0.967236 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 0.415800 -0.873648 1.235618 2 1 0 -0.465132 -1.511545 1.231407 3 1 0 1.326991 -1.470913 1.212399 4 1 0 0.411966 -0.230978 2.116481 5 6 0 -0.879512 0.840568 -0.000267 6 1 0 -0.832850 1.469819 0.897709 7 1 0 -0.832816 1.469291 -0.898611 8 6 0 1.574549 0.922695 -0.000205 9 1 0 2.483329 0.321157 0.000007 10 1 0 1.544384 1.545693 -0.894667 11 1 0 1.544301 1.546199 0.893903 12 6 0 0.415888 -0.874313 -1.235143 13 1 0 0.412079 -0.232117 -2.116352 14 1 0 1.327097 -1.471536 -1.211555 15 1 0 -0.465023 -1.512237 -1.230639 16 7 0 0.385450 -0.001744 0.000003 17 8 0 -1.941126 -0.053024 -0.000021 18 1 0 -2.783819 0.421753 0.000050 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5733288 2.7338309 2.7237223 Standard basis: 6-31G(d,p) (6D, 7F) There are 150 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. 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 285.9769207948 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 150 RedAO= T NBF= 150 NBsUse= 150 1.00D-06 NBFU= 150 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. Keep R1 ints in memory in canonical form, NReq=66092252. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -289.393195467 A.U. after 10 cycles Convg = 0.9119D-08 -V/T = 2.0096 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 -0.000016999 -0.000018315 -0.000067313 2 1 0.000068455 -0.000043634 0.000038090 3 1 -0.000010229 0.000035892 -0.000067025 4 1 0.000010409 -0.000035302 0.000025711 5 6 0.000992331 -0.000149812 0.000000829 6 1 -0.000038742 -0.000085849 -0.000024905 7 1 -0.000038581 -0.000085300 0.000024469 8 6 -0.000074757 -0.000254152 -0.000000551 9 1 0.000097515 0.000085915 0.000000176 10 1 0.000049621 -0.000008295 -0.000050774 11 1 0.000049365 -0.000008241 0.000050631 12 6 -0.000017116 -0.000019551 0.000068073 13 1 0.000010251 -0.000035304 -0.000025835 14 1 -0.000009975 0.000036281 0.000066766 15 1 0.000069461 -0.000043205 -0.000037700 16 7 -0.000163408 0.000666962 0.000000913 17 8 -0.001083825 0.000189583 -0.000001511 18 1 0.000106224 -0.000227673 -0.000000044 ------------------------------------------------------------------- Cartesian Forces: Max 0.001083825 RMS 0.000232178 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000859416 RMS 0.000149940 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= -4.75D-05 DEPred=-5.29D-05 R= 8.98D-01 SS= 1.41D+00 RLast= 3.02D-02 DXNew= 9.0291D-01 9.0504D-02 Trust test= 8.98D-01 RLast= 3.02D-02 DXMaxT set to 5.37D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00230 0.00230 0.00230 0.00262 0.01367 Eigenvalues --- 0.04736 0.04840 0.05169 0.05622 0.05760 Eigenvalues --- 0.05819 0.05840 0.05873 0.05876 0.05901 Eigenvalues --- 0.06051 0.11394 0.13376 0.13987 0.14294 Eigenvalues --- 0.14607 0.15967 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16048 0.16608 Eigenvalues --- 0.24950 0.27921 0.29158 0.30059 0.33649 Eigenvalues --- 0.34137 0.34517 0.34625 0.34644 0.34650 Eigenvalues --- 0.34655 0.34749 0.34773 0.34800 0.35072 Eigenvalues --- 0.36422 0.43407 0.49999 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-3.60216800D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.89579 0.10421 Iteration 1 RMS(Cart)= 0.00498258 RMS(Int)= 0.00002100 Iteration 2 RMS(Cart)= 0.00002166 RMS(Int)= 0.00000042 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05535 0.00003 0.00002 0.00004 0.00006 2.05541 R2 2.05931 0.00003 -0.00007 0.00020 0.00014 2.05944 R3 2.06055 0.00004 -0.00004 0.00017 0.00013 2.06067 R4 2.85835 -0.00009 -0.00004 -0.00037 -0.00041 2.85794 R5 2.07396 0.00003 -0.00013 0.00033 0.00021 2.07417 R6 2.07397 0.00003 -0.00013 0.00033 0.00021 2.07417 R7 2.87190 0.00016 -0.00073 0.00184 0.00111 2.87301 R8 2.62225 -0.00081 -0.00021 -0.00160 -0.00180 2.62045 R9 2.05948 -0.00003 -0.00002 -0.00004 -0.00005 2.05943 R10 2.06067 0.00005 -0.00004 0.00018 0.00014 2.06081 R11 2.06067 0.00004 -0.00004 0.00018 0.00014 2.06081 R12 2.84625 0.00001 -0.00004 -0.00008 -0.00012 2.84613 R13 2.06055 0.00004 -0.00004 0.00017 0.00013 2.06068 R14 2.05931 0.00003 -0.00007 0.00020 0.00014 2.05944 R15 2.05535 0.00004 0.00002 0.00004 0.00006 2.05541 R16 2.85836 -0.00009 -0.00004 -0.00037 -0.00041 2.85794 R17 1.82781 0.00021 -0.00042 0.00097 0.00055 1.82836 A1 1.93447 0.00003 0.00017 -0.00016 0.00001 1.93448 A2 1.92405 -0.00002 0.00018 -0.00065 -0.00048 1.92358 A3 1.89511 0.00000 -0.00008 0.00020 0.00012 1.89524 A4 1.92110 0.00005 0.00010 0.00016 0.00026 1.92137 A5 1.89158 -0.00005 -0.00024 0.00026 0.00003 1.89160 A6 1.89663 -0.00001 -0.00014 0.00021 0.00007 1.89670 A7 1.91715 -0.00013 0.00077 -0.00173 -0.00096 1.91619 A8 1.85693 0.00022 -0.00007 0.00081 0.00074 1.85767 A9 1.98406 0.00026 -0.00003 0.00104 0.00100 1.98506 A10 1.85693 0.00022 -0.00007 0.00080 0.00073 1.85766 A11 1.98407 0.00026 -0.00003 0.00102 0.00098 1.98505 A12 1.85446 -0.00086 -0.00063 -0.00194 -0.00257 1.85189 A13 1.91619 0.00009 0.00003 0.00037 0.00040 1.91659 A14 1.91619 0.00009 0.00003 0.00037 0.00040 1.91659 A15 1.89606 -0.00017 -0.00012 -0.00075 -0.00087 1.89519 A16 1.92317 0.00005 0.00002 0.00035 0.00037 1.92354 A17 1.90597 -0.00004 0.00002 -0.00018 -0.00017 1.90580 A18 1.90597 -0.00004 0.00002 -0.00018 -0.00016 1.90580 A19 1.92110 0.00005 0.00010 0.00016 0.00026 1.92137 A20 1.92405 -0.00002 0.00018 -0.00065 -0.00048 1.92357 A21 1.89663 -0.00001 -0.00014 0.00021 0.00007 1.89670 A22 1.93447 0.00003 0.00017 -0.00016 0.00000 1.93448 A23 1.89157 -0.00005 -0.00024 0.00027 0.00003 1.89160 A24 1.89512 0.00000 -0.00008 0.00020 0.00012 1.89524 A25 1.91382 -0.00001 -0.00031 0.00037 0.00005 1.91387 A26 1.91566 0.00004 0.00031 -0.00017 0.00014 1.91580 A27 1.91148 -0.00001 0.00008 -0.00002 0.00007 1.91154 A28 1.89331 -0.00004 -0.00007 -0.00037 -0.00044 1.89287 A29 1.91382 -0.00001 -0.00031 0.00035 0.00004 1.91386 A30 1.91566 0.00004 0.00031 -0.00017 0.00014 1.91580 A31 1.92884 -0.00026 -0.00114 0.00072 -0.00042 1.92842 D1 1.03428 -0.00004 -0.00051 -0.00924 -0.00975 1.02452 D2 3.11247 -0.00007 -0.00060 -0.00957 -0.01018 3.10230 D3 -1.06651 -0.00001 0.00002 -0.00989 -0.00988 -1.07639 D4 3.13694 -0.00003 -0.00049 -0.00917 -0.00966 3.12729 D5 -1.06805 -0.00006 -0.00059 -0.00950 -0.01008 -1.07813 D6 1.03615 0.00000 0.00003 -0.00982 -0.00978 1.02637 D7 -1.05878 -0.00001 -0.00059 -0.00870 -0.00929 -1.06807 D8 1.01941 -0.00004 -0.00069 -0.00903 -0.00971 1.00970 D9 3.12361 0.00002 -0.00007 -0.00935 -0.00941 3.11420 D10 1.07013 -0.00002 -0.00027 0.00029 0.00002 1.07015 D11 -1.02178 -0.00003 -0.00041 0.00050 0.00009 -1.02169 D12 -3.11369 -0.00004 -0.00056 0.00072 0.00016 -3.11353 D13 3.11376 0.00004 0.00054 -0.00091 -0.00037 3.11339 D14 1.02184 0.00003 0.00040 -0.00070 -0.00030 1.02154 D15 -1.07007 0.00002 0.00025 -0.00048 -0.00023 -1.07029 D16 -1.04965 0.00001 0.00013 -0.00032 -0.00019 -1.04984 D17 -3.14156 0.00000 -0.00001 -0.00011 -0.00012 3.14150 D18 1.04971 -0.00002 -0.00015 0.00011 -0.00005 1.04967 D19 1.10506 0.00014 0.00051 -0.00032 0.00019 1.10525 D20 -1.10556 -0.00014 -0.00051 0.00030 -0.00021 -1.10576 D21 3.14134 0.00000 0.00000 0.00000 0.00000 3.14135 D22 1.05081 0.00002 0.00025 -0.00012 0.00013 1.05094 D23 3.14157 0.00000 0.00001 0.00000 0.00001 3.14158 D24 -1.05085 -0.00002 -0.00024 0.00011 -0.00013 -1.05098 D25 3.14039 0.00001 0.00023 -0.00022 0.00000 3.14039 D26 -1.05203 -0.00001 -0.00002 -0.00010 -0.00012 -1.05215 D27 1.03873 -0.00003 -0.00026 0.00000 -0.00026 1.03847 D28 -1.03876 0.00003 0.00027 -0.00002 0.00025 -1.03851 D29 1.05200 0.00001 0.00003 0.00010 0.00013 1.05213 D30 -3.14043 -0.00001 -0.00021 0.00021 0.00000 -3.14043 D31 -3.12365 -0.00002 0.00007 0.00938 0.00945 -3.11420 D32 1.05875 0.00001 0.00059 0.00872 0.00931 1.06806 D33 -1.01945 0.00004 0.00069 0.00906 0.00975 -1.00970 D34 -1.03619 0.00000 -0.00003 0.00985 0.00982 -1.02637 D35 -3.13698 0.00003 0.00049 0.00919 0.00969 -3.12729 D36 1.06801 0.00006 0.00059 0.00953 0.01012 1.07813 D37 1.06648 0.00001 -0.00002 0.00993 0.00991 1.07639 D38 -1.03431 0.00004 0.00051 0.00927 0.00978 -1.02453 D39 -3.11251 0.00007 0.00060 0.00961 0.01021 -3.10230 Item Value Threshold Converged? Maximum Force 0.000859 0.000450 NO RMS Force 0.000150 0.000300 YES Maximum Displacement 0.018915 0.001800 NO RMS Displacement 0.004982 0.001200 NO Predicted change in Energy=-5.264600D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.368491 0.887933 1.235788 2 1 0 0.545928 1.476895 1.237001 3 1 0 -1.245697 1.534013 1.207879 4 1 0 -0.404204 0.245775 2.116394 5 6 0 0.845991 -0.884589 -0.000626 6 1 0 0.770749 -1.511774 0.896989 7 1 0 0.770487 -1.510790 -0.898907 8 6 0 -1.609265 -0.852367 -0.000377 9 1 0 -2.488712 -0.208752 0.000108 10 1 0 -1.607874 -1.475674 -0.895224 11 1 0 -1.607694 -1.476775 0.893702 12 6 0 -0.368714 0.889415 -1.234675 13 1 0 -0.404581 0.248312 -2.116042 14 1 0 -1.245914 1.535461 -1.205836 15 1 0 0.545705 1.478379 -1.235347 16 7 0 -0.378795 0.016134 0.000035 17 8 0 1.945188 -0.039219 -0.000335 18 1 0 2.766175 -0.551162 -0.000507 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087676 0.000000 3 H 1.089811 1.792771 0.000000 4 H 1.090462 1.786543 1.786915 0.000000 5 C 2.479016 2.682977 3.418373 2.706008 0.000000 6 H 2.677919 3.016338 3.665996 2.440582 1.097605 7 H 3.407062 3.679510 4.215966 3.682045 1.097605 8 C 2.469063 3.406086 2.699421 2.671854 2.455467 9 H 2.687929 3.685153 2.457850 3.005068 3.402499 10 H 3.415249 4.231183 3.689503 3.671791 2.677898 11 H 2.691560 3.671527 3.048703 2.431161 2.677887 12 C 2.470464 2.700164 2.674075 3.412505 2.479006 13 H 3.412505 3.695374 3.661824 4.232437 2.705990 14 H 2.674079 3.030113 2.413716 3.661827 3.418368 15 H 2.700165 2.472349 3.030110 3.695376 2.682969 16 N 1.512358 2.125798 2.124703 2.128932 1.520329 17 O 2.782216 2.405729 3.757205 3.175123 1.386682 18 H 3.664089 3.251759 4.680092 3.894570 1.948918 6 7 8 9 10 6 H 0.000000 7 H 1.795897 0.000000 8 C 2.627651 2.627566 0.000000 9 H 3.623030 3.622970 1.089802 0.000000 10 H 2.978452 2.378623 1.090534 1.783981 0.000000 11 H 2.378703 2.978314 1.090534 1.783980 1.788926 12 C 3.407063 2.677966 2.469062 2.687946 2.691541 13 H 3.682073 2.440624 2.671853 3.005096 2.431139 14 H 4.215975 3.666023 2.699422 2.457870 3.048677 15 H 3.679473 3.016430 3.406086 3.685166 3.671514 16 N 2.111985 2.111976 1.506105 2.121869 2.130168 17 O 2.086365 2.086355 3.646279 4.437141 3.935540 18 H 2.389561 2.389724 4.385796 5.266031 4.559336 11 12 13 14 15 11 H 0.000000 12 C 3.415248 0.000000 13 H 3.671780 1.090462 0.000000 14 H 3.689514 1.089811 1.786916 0.000000 15 H 4.231184 1.087676 1.786542 1.792772 0.000000 16 N 2.130168 1.512359 2.128933 2.124706 2.125800 17 O 3.935587 2.782103 3.174951 3.757125 2.405600 18 H 4.559288 3.664145 3.894656 4.680136 3.251823 16 17 18 16 N 0.000000 17 O 2.324642 0.000000 18 H 3.195725 0.967525 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 0.415151 -0.873883 1.235281 2 1 0 -0.471245 -1.504233 1.236292 3 1 0 1.321107 -1.478966 1.206901 4 1 0 0.421464 -0.231239 2.116233 5 6 0 -0.879674 0.841642 -0.000001 6 1 0 -0.833183 1.471136 0.897948 7 1 0 -0.833161 1.471137 -0.897949 8 6 0 1.574470 0.922250 -0.000096 9 1 0 2.482556 0.319717 -0.000081 10 1 0 1.544303 1.545320 -0.894601 11 1 0 1.544356 1.545443 0.894325 12 6 0 0.415051 -0.874016 -1.235183 13 1 0 0.421289 -0.231465 -2.116204 14 1 0 1.321010 -1.479096 -1.206815 15 1 0 -0.471345 -1.504366 -1.236056 16 7 0 0.385197 -0.001863 0.000004 17 8 0 -1.938875 -0.053333 -0.000027 18 1 0 -2.782514 0.420353 0.000191 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5731266 2.7365090 2.7260158 Standard basis: 6-31G(d,p) (6D, 7F) There are 150 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. 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 286.0337488809 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 150 RedAO= T NBF= 150 NBsUse= 150 1.00D-06 NBFU= 150 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) 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. Keep R1 ints in memory in canonical form, NReq=66092252. SCF Done: E(RB3LYP) = -289.393199648 A.U. after 8 cycles Convg = 0.1818D-08 -V/T = 2.0096 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 0.000031520 0.000005397 0.000084033 2 1 0.000013143 0.000007461 -0.000042071 3 1 0.000008734 -0.000039949 -0.000015202 4 1 0.000001593 -0.000019493 -0.000009630 5 6 0.000288534 -0.000056233 -0.000001361 6 1 -0.000063556 0.000038434 0.000005214 7 1 -0.000063669 0.000037906 -0.000005266 8 6 -0.000106832 -0.000112473 0.000000184 9 1 -0.000004346 0.000006649 0.000000011 10 1 0.000012443 0.000016176 0.000011068 11 1 0.000012514 0.000015970 -0.000010758 12 6 0.000031513 0.000006620 -0.000084899 13 1 0.000001887 -0.000019418 0.000009725 14 1 0.000008339 -0.000040493 0.000015569 15 1 0.000012153 0.000007129 0.000041746 16 7 -0.000231580 0.000152283 -0.000000072 17 8 0.000092922 -0.000023196 0.000001364 18 1 -0.000045314 0.000017230 0.000000343 ------------------------------------------------------------------- Cartesian Forces: Max 0.000288534 RMS 0.000066121 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000161263 RMS 0.000037056 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= -4.18D-06 DEPred=-5.26D-06 R= 7.94D-01 SS= 1.41D+00 RLast= 4.17D-02 DXNew= 9.0291D-01 1.2502D-01 Trust test= 7.94D-01 RLast= 4.17D-02 DXMaxT set to 5.37D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00230 0.00230 0.00230 0.00303 0.01367 Eigenvalues --- 0.04723 0.04843 0.05273 0.05635 0.05711 Eigenvalues --- 0.05767 0.05847 0.05873 0.05882 0.05899 Eigenvalues --- 0.06021 0.11620 0.13365 0.14292 0.14466 Eigenvalues --- 0.14620 0.15880 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16008 0.16063 0.16624 Eigenvalues --- 0.24183 0.27421 0.29158 0.30342 0.33460 Eigenvalues --- 0.34137 0.34544 0.34641 0.34644 0.34655 Eigenvalues --- 0.34717 0.34752 0.34800 0.34900 0.35072 Eigenvalues --- 0.36442 0.44175 0.49965 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-2.71861673D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.83604 0.14796 0.01600 Iteration 1 RMS(Cart)= 0.00103483 RMS(Int)= 0.00000092 Iteration 2 RMS(Cart)= 0.00000096 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05541 0.00002 -0.00001 0.00004 0.00004 2.05545 R2 2.05944 -0.00003 -0.00003 -0.00004 -0.00007 2.05938 R3 2.06067 0.00000 -0.00003 0.00004 0.00002 2.06069 R4 2.85794 -0.00001 0.00006 -0.00007 -0.00001 2.85794 R5 2.07417 -0.00001 -0.00005 0.00002 -0.00003 2.07414 R6 2.07417 -0.00001 -0.00005 0.00002 -0.00003 2.07414 R7 2.87301 0.00016 -0.00029 0.00089 0.00060 2.87360 R8 2.62045 0.00003 0.00026 -0.00025 0.00002 2.62047 R9 2.05943 0.00001 0.00001 0.00001 0.00002 2.05944 R10 2.06081 -0.00002 -0.00003 -0.00001 -0.00004 2.06077 R11 2.06081 -0.00002 -0.00003 -0.00001 -0.00004 2.06078 R12 2.84613 0.00011 0.00001 0.00031 0.00033 2.84645 R13 2.06068 0.00000 -0.00003 0.00004 0.00002 2.06069 R14 2.05944 -0.00003 -0.00003 -0.00004 -0.00007 2.05938 R15 2.05541 0.00001 -0.00001 0.00004 0.00003 2.05545 R16 2.85794 -0.00001 0.00006 -0.00007 0.00000 2.85794 R17 1.82836 -0.00005 -0.00015 0.00015 -0.00001 1.82835 A1 1.93448 0.00003 0.00002 0.00015 0.00018 1.93465 A2 1.92358 0.00003 0.00011 0.00011 0.00022 1.92379 A3 1.89524 -0.00004 -0.00003 -0.00023 -0.00026 1.89498 A4 1.92137 0.00002 -0.00003 0.00017 0.00014 1.92151 A5 1.89160 -0.00003 -0.00004 -0.00015 -0.00020 1.89141 A6 1.89670 -0.00002 -0.00003 -0.00006 -0.00010 1.89660 A7 1.91619 0.00005 0.00027 -0.00014 0.00014 1.91633 A8 1.85767 -0.00010 -0.00013 -0.00042 -0.00055 1.85712 A9 1.98506 0.00000 -0.00017 0.00040 0.00023 1.98530 A10 1.85766 -0.00010 -0.00013 -0.00041 -0.00054 1.85712 A11 1.98505 0.00000 -0.00017 0.00042 0.00025 1.98530 A12 1.85189 0.00015 0.00032 0.00003 0.00035 1.85225 A13 1.91659 0.00001 -0.00006 0.00016 0.00010 1.91669 A14 1.91659 0.00001 -0.00006 0.00016 0.00010 1.91669 A15 1.89519 0.00000 0.00012 -0.00021 -0.00009 1.89510 A16 1.92354 0.00002 -0.00006 0.00018 0.00012 1.92366 A17 1.90580 -0.00002 0.00003 -0.00015 -0.00012 1.90568 A18 1.90580 -0.00002 0.00003 -0.00015 -0.00012 1.90568 A19 1.92137 0.00002 -0.00003 0.00017 0.00014 1.92151 A20 1.92357 0.00003 0.00011 0.00011 0.00022 1.92379 A21 1.89670 -0.00002 -0.00003 -0.00007 -0.00010 1.89660 A22 1.93448 0.00003 0.00002 0.00015 0.00018 1.93465 A23 1.89160 -0.00003 -0.00004 -0.00016 -0.00020 1.89140 A24 1.89524 -0.00004 -0.00003 -0.00022 -0.00025 1.89498 A25 1.91387 -0.00003 -0.00006 -0.00031 -0.00036 1.91351 A26 1.91580 0.00000 0.00002 0.00020 0.00022 1.91602 A27 1.91154 0.00003 0.00000 0.00029 0.00029 1.91184 A28 1.89287 0.00002 0.00006 -0.00009 -0.00003 1.89284 A29 1.91386 -0.00003 -0.00005 -0.00030 -0.00035 1.91351 A30 1.91580 0.00000 0.00002 0.00020 0.00022 1.91602 A31 1.92842 -0.00002 -0.00011 -0.00012 -0.00023 1.92819 D1 1.02452 0.00000 0.00152 0.00034 0.00186 1.02638 D2 3.10230 0.00000 0.00158 0.00016 0.00174 3.10404 D3 -1.07639 0.00003 0.00162 0.00071 0.00234 -1.07405 D4 3.12729 -0.00001 0.00151 0.00030 0.00181 3.12909 D5 -1.07813 0.00000 0.00156 0.00012 0.00169 -1.07644 D6 1.02637 0.00003 0.00161 0.00067 0.00228 1.02865 D7 -1.06807 -0.00001 0.00143 0.00037 0.00181 -1.06627 D8 1.00970 0.00000 0.00149 0.00020 0.00169 1.01139 D9 3.11420 0.00003 0.00153 0.00075 0.00228 3.11648 D10 1.07015 0.00002 -0.00005 0.00040 0.00036 1.07051 D11 -1.02169 0.00002 -0.00008 0.00040 0.00032 -1.02137 D12 -3.11353 0.00002 -0.00011 0.00039 0.00027 -3.11326 D13 3.11339 -0.00002 0.00014 -0.00015 -0.00001 3.11338 D14 1.02154 -0.00002 0.00011 -0.00016 -0.00005 1.02149 D15 -1.07029 -0.00002 0.00008 -0.00017 -0.00009 -1.07039 D16 -1.04984 0.00000 0.00005 0.00014 0.00019 -1.04965 D17 3.14150 0.00000 0.00002 0.00013 0.00015 -3.14153 D18 1.04967 0.00000 -0.00002 0.00012 0.00010 1.04977 D19 1.10525 0.00003 0.00005 0.00025 0.00030 1.10555 D20 -1.10576 -0.00003 -0.00004 -0.00027 -0.00032 -1.10608 D21 3.14135 0.00000 0.00000 -0.00002 -0.00002 3.14133 D22 1.05094 0.00002 0.00002 0.00030 0.00032 1.05126 D23 3.14158 0.00000 0.00000 -0.00001 -0.00001 3.14157 D24 -1.05098 -0.00002 -0.00002 -0.00031 -0.00032 -1.05130 D25 3.14039 0.00002 0.00003 0.00028 0.00032 3.14071 D26 -1.05215 0.00000 0.00002 -0.00003 -0.00001 -1.05216 D27 1.03847 -0.00002 0.00000 -0.00033 -0.00032 1.03815 D28 -1.03851 0.00002 0.00000 0.00032 0.00032 -1.03819 D29 1.05213 0.00000 -0.00002 0.00001 -0.00001 1.05212 D30 -3.14043 -0.00002 -0.00003 -0.00029 -0.00032 -3.14075 D31 -3.11420 -0.00003 -0.00154 -0.00080 -0.00234 -3.11654 D32 1.06806 0.00001 -0.00144 -0.00042 -0.00186 1.06620 D33 -1.00970 0.00000 -0.00149 -0.00025 -0.00174 -1.01145 D34 -1.02637 -0.00003 -0.00161 -0.00073 -0.00234 -1.02872 D35 -3.12729 0.00001 -0.00151 -0.00035 -0.00186 -3.12915 D36 1.07813 0.00000 -0.00157 -0.00018 -0.00175 1.07638 D37 1.07639 -0.00003 -0.00163 -0.00077 -0.00240 1.07399 D38 -1.02453 0.00000 -0.00152 -0.00039 -0.00191 -1.02644 D39 -3.10230 0.00000 -0.00158 -0.00022 -0.00180 -3.10409 Item Value Threshold Converged? Maximum Force 0.000161 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.004273 0.001800 NO RMS Displacement 0.001035 0.001200 YES Predicted change in Energy=-4.267575D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.368243 0.888002 1.235895 2 1 0 0.545477 1.478084 1.235706 3 1 0 -1.246355 1.532834 1.209079 4 1 0 -0.401942 0.245568 2.116390 5 6 0 0.845977 -0.884516 -0.000657 6 1 0 0.770069 -1.511642 0.896922 7 1 0 0.769926 -1.510485 -0.899032 8 6 0 -1.609651 -0.852257 -0.000355 9 1 0 -2.489069 -0.208586 0.000149 10 1 0 -1.608151 -1.475503 -0.895221 11 1 0 -1.607925 -1.476596 0.893748 12 6 0 -0.368528 0.889471 -1.234821 13 1 0 -0.402367 0.248081 -2.116071 14 1 0 -1.246668 1.534226 -1.207065 15 1 0 0.545161 1.479600 -1.234115 16 7 0 -0.379068 0.016385 0.000021 17 8 0 1.945476 -0.039521 -0.000198 18 1 0 2.766165 -0.551933 -0.000352 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087695 0.000000 3 H 1.089775 1.792866 0.000000 4 H 1.090471 1.786702 1.786981 0.000000 5 C 2.478953 2.683425 3.418318 2.704862 0.000000 6 H 2.677489 3.017230 3.665002 2.438954 1.097587 7 H 3.406769 3.679542 4.215603 3.681000 1.097588 8 C 2.469394 3.406305 2.698773 2.672899 2.455840 9 H 2.688397 3.685095 2.457315 3.006797 3.402854 10 H 3.415433 4.231151 3.689047 3.672441 2.678107 11 H 2.691690 3.672085 3.047431 2.432097 2.678088 12 C 2.470716 2.699143 2.675283 3.412673 2.478955 13 H 3.412673 3.694012 3.663267 4.232461 2.704833 14 H 2.675311 3.030193 2.416144 3.663271 3.418318 15 H 2.699119 2.469822 3.030109 3.694012 2.683460 16 N 1.512355 2.125621 2.124530 2.128865 1.520645 17 O 2.782358 2.406362 3.757983 3.173577 1.386691 18 H 3.664182 3.252732 4.680736 3.892751 1.948777 6 7 8 9 10 6 H 0.000000 7 H 1.795955 0.000000 8 C 2.627349 2.627407 0.000000 9 H 3.622725 3.622777 1.089811 0.000000 10 H 2.978089 2.378337 1.090515 1.784035 0.000000 11 H 2.378255 2.978152 1.090515 1.784035 1.788970 12 C 3.406769 2.677428 2.469394 2.688416 2.691672 13 H 3.680946 2.438854 2.672925 3.006869 2.432104 14 H 4.215602 3.664941 2.698741 2.457299 3.047356 15 H 3.679597 3.017185 3.406308 3.685097 3.672089 16 N 2.111827 2.111827 1.506278 2.121961 2.130219 17 O 2.086515 2.086517 3.646843 4.437767 3.935908 18 H 2.389674 2.389858 4.386110 5.266438 4.559431 11 12 13 14 15 11 H 0.000000 12 C 3.415434 0.000000 13 H 3.672451 1.090471 0.000000 14 H 3.689034 1.089775 1.786981 0.000000 15 H 4.231156 1.087695 1.786699 1.792866 0.000000 16 N 2.130219 1.512357 2.128866 2.124530 2.125627 17 O 3.935859 2.782433 3.173642 3.758057 2.406484 18 H 4.559286 3.664404 3.893056 4.680923 3.253022 16 17 18 16 N 0.000000 17 O 2.325216 0.000000 18 H 3.196166 0.967521 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 0.414819 -0.873757 1.235540 2 1 0 -0.470838 -1.505179 1.235189 3 1 0 1.321615 -1.477572 1.208410 4 1 0 0.419059 -0.230792 2.116281 5 6 0 -0.879635 0.841603 -0.000236 6 1 0 -0.832525 1.471208 0.897581 7 1 0 -0.832492 1.470749 -0.898374 8 6 0 1.574884 0.922151 -0.000125 9 1 0 2.482935 0.319547 0.000066 10 1 0 1.544683 1.545015 -0.894749 11 1 0 1.544569 1.545409 0.894221 12 6 0 0.414947 -0.874263 -1.235176 13 1 0 0.419216 -0.231657 -2.116180 14 1 0 1.321774 -1.478019 -1.207734 15 1 0 -0.470676 -1.505730 -1.234633 16 7 0 0.385492 -0.002088 0.000003 17 8 0 -1.939167 -0.052994 -0.000024 18 1 0 -2.782522 0.421187 0.000079 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5729385 2.7359275 2.7255890 Standard basis: 6-31G(d,p) (6D, 7F) There are 150 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. 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 286.0191378812 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 150 RedAO= T NBF= 150 NBsUse= 150 1.00D-06 NBFU= 150 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) 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. Keep R1 ints in memory in canonical form, NReq=66092252. SCF Done: E(RB3LYP) = -289.393200119 A.U. after 7 cycles Convg = 0.1614D-08 -V/T = 2.0096 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 0.000007112 -0.000010219 -0.000000111 2 1 -0.000004756 0.000003138 0.000000353 3 1 -0.000000286 -0.000001177 0.000003980 4 1 -0.000001873 0.000003551 -0.000007474 5 6 0.000108349 -0.000027657 0.000001400 6 1 -0.000005952 0.000015570 0.000005490 7 1 -0.000006212 0.000016114 -0.000005488 8 6 -0.000008664 -0.000026335 -0.000000304 9 1 0.000000074 -0.000001756 -0.000000054 10 1 0.000003979 0.000005685 0.000004769 11 1 0.000003799 0.000005946 -0.000005057 12 6 0.000007062 -0.000011448 0.000001022 13 1 -0.000002232 0.000003675 0.000007452 14 1 0.000000243 -0.000000551 -0.000004302 15 1 -0.000003546 0.000003550 0.000000158 16 7 -0.000063237 0.000045797 0.000000264 17 8 -0.000004922 -0.000047777 -0.000002072 18 1 -0.000028937 0.000023896 -0.000000024 ------------------------------------------------------------------- Cartesian Forces: Max 0.000108349 RMS 0.000021280 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000063419 RMS 0.000010263 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= -4.72D-07 DEPred=-4.27D-07 R= 1.11D+00 Trust test= 1.11D+00 RLast= 8.64D-03 DXMaxT set to 5.37D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00230 0.00230 0.00230 0.00305 0.01367 Eigenvalues --- 0.04642 0.04844 0.05198 0.05636 0.05724 Eigenvalues --- 0.05775 0.05848 0.05875 0.05884 0.05901 Eigenvalues --- 0.06024 0.10479 0.13366 0.14292 0.14530 Eigenvalues --- 0.15026 0.15886 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16028 0.16223 0.16591 Eigenvalues --- 0.23812 0.26820 0.29158 0.29911 0.33173 Eigenvalues --- 0.34137 0.34193 0.34636 0.34644 0.34655 Eigenvalues --- 0.34660 0.34748 0.34800 0.34874 0.35073 Eigenvalues --- 0.35973 0.44110 0.50216 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-1.94511078D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.19131 -0.16264 -0.02610 -0.00257 Iteration 1 RMS(Cart)= 0.00015141 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05545 0.00000 0.00001 -0.00001 0.00000 2.05545 R2 2.05938 0.00000 -0.00001 0.00001 0.00000 2.05937 R3 2.06069 -0.00001 0.00001 -0.00003 -0.00002 2.06067 R4 2.85794 0.00000 -0.00001 -0.00003 -0.00004 2.85790 R5 2.07414 0.00000 0.00000 0.00000 0.00000 2.07414 R6 2.07414 0.00000 0.00000 -0.00001 0.00000 2.07414 R7 2.87360 0.00006 0.00016 0.00016 0.00032 2.87392 R8 2.62047 -0.00005 -0.00004 -0.00013 -0.00017 2.62029 R9 2.05944 0.00000 0.00000 0.00000 0.00000 2.05945 R10 2.06077 -0.00001 0.00000 -0.00002 -0.00003 2.06075 R11 2.06078 -0.00001 0.00000 -0.00003 -0.00003 2.06075 R12 2.84645 0.00001 0.00006 -0.00001 0.00005 2.84650 R13 2.06069 -0.00001 0.00001 -0.00003 -0.00002 2.06067 R14 2.05938 0.00000 -0.00001 0.00000 0.00000 2.05937 R15 2.05545 0.00000 0.00001 0.00000 0.00000 2.05545 R16 2.85794 -0.00001 -0.00001 -0.00003 -0.00004 2.85790 R17 1.82835 -0.00004 0.00002 -0.00010 -0.00007 1.82828 A1 1.93465 0.00000 0.00003 -0.00006 -0.00003 1.93462 A2 1.92379 0.00000 0.00002 -0.00002 0.00001 1.92380 A3 1.89498 0.00000 -0.00004 0.00007 0.00003 1.89501 A4 1.92151 0.00000 0.00003 -0.00005 -0.00002 1.92148 A5 1.89141 0.00001 -0.00003 0.00007 0.00004 1.89145 A6 1.89660 0.00000 -0.00001 -0.00001 -0.00002 1.89658 A7 1.91633 0.00001 -0.00002 0.00014 0.00012 1.91645 A8 1.85712 -0.00001 -0.00008 -0.00006 -0.00014 1.85697 A9 1.98530 0.00000 0.00007 0.00000 0.00008 1.98537 A10 1.85712 -0.00002 -0.00008 -0.00008 -0.00016 1.85695 A11 1.98530 0.00000 0.00008 -0.00003 0.00005 1.98535 A12 1.85225 0.00001 0.00001 0.00001 0.00002 1.85227 A13 1.91669 0.00000 0.00003 -0.00001 0.00002 1.91671 A14 1.91669 0.00000 0.00003 -0.00001 0.00002 1.91671 A15 1.89510 0.00000 -0.00004 0.00003 -0.00001 1.89509 A16 1.92366 0.00000 0.00003 0.00001 0.00005 1.92371 A17 1.90568 0.00000 -0.00003 -0.00001 -0.00003 1.90565 A18 1.90568 0.00000 -0.00003 -0.00001 -0.00003 1.90565 A19 1.92151 0.00000 0.00003 -0.00005 -0.00002 1.92148 A20 1.92379 0.00000 0.00002 -0.00002 0.00001 1.92379 A21 1.89660 0.00000 -0.00001 0.00000 -0.00002 1.89658 A22 1.93465 0.00000 0.00003 -0.00006 -0.00003 1.93462 A23 1.89140 0.00001 -0.00003 0.00008 0.00005 1.89145 A24 1.89498 0.00000 -0.00004 0.00006 0.00002 1.89500 A25 1.91351 0.00000 -0.00006 0.00001 -0.00005 1.91346 A26 1.91602 0.00000 0.00004 0.00001 0.00005 1.91607 A27 1.91184 0.00000 0.00006 0.00000 0.00006 1.91189 A28 1.89284 0.00000 -0.00002 -0.00002 -0.00004 1.89280 A29 1.91351 0.00000 -0.00006 -0.00001 -0.00007 1.91344 A30 1.91602 0.00000 0.00004 0.00001 0.00005 1.91607 A31 1.92819 0.00000 -0.00003 0.00008 0.00005 1.92825 D1 1.02638 0.00000 0.00009 0.00006 0.00015 1.02654 D2 3.10404 0.00000 0.00006 0.00005 0.00011 3.10414 D3 -1.07405 0.00000 0.00016 0.00007 0.00024 -1.07382 D4 3.12909 0.00000 0.00008 0.00008 0.00016 3.12925 D5 -1.07644 0.00000 0.00005 0.00006 0.00011 -1.07633 D6 1.02865 0.00000 0.00016 0.00009 0.00024 1.02890 D7 -1.06627 0.00000 0.00009 0.00005 0.00014 -1.06613 D8 1.01139 0.00000 0.00006 0.00004 0.00010 1.01148 D9 3.11648 0.00000 0.00017 0.00006 0.00023 3.11671 D10 1.07051 0.00000 0.00008 -0.00033 -0.00025 1.07026 D11 -1.02137 0.00000 0.00007 -0.00034 -0.00026 -1.02164 D12 -3.11326 0.00000 0.00007 -0.00033 -0.00026 -3.11352 D13 3.11338 0.00000 -0.00003 -0.00024 -0.00026 3.11312 D14 1.02149 0.00000 -0.00003 -0.00024 -0.00027 1.02122 D15 -1.07039 0.00000 -0.00003 -0.00024 -0.00027 -1.07066 D16 -1.04965 0.00000 0.00003 -0.00031 -0.00028 -1.04993 D17 -3.14153 0.00000 0.00003 -0.00031 -0.00029 3.14137 D18 1.04977 0.00000 0.00002 -0.00031 -0.00029 1.04949 D19 1.10555 0.00001 0.00005 0.00008 0.00013 1.10568 D20 -1.10608 -0.00001 -0.00005 -0.00009 -0.00015 -1.10623 D21 3.14133 0.00000 0.00000 0.00002 0.00001 3.14134 D22 1.05126 0.00000 0.00006 0.00003 0.00009 1.05135 D23 3.14157 0.00000 0.00000 0.00004 0.00004 -3.14158 D24 -1.05130 0.00000 -0.00006 0.00002 -0.00004 -1.05135 D25 3.14071 0.00000 0.00006 0.00003 0.00008 3.14079 D26 -1.05216 0.00000 0.00000 0.00003 0.00003 -1.05214 D27 1.03815 0.00000 -0.00006 0.00001 -0.00005 1.03810 D28 -1.03819 0.00000 0.00006 0.00004 0.00010 -1.03809 D29 1.05212 0.00000 0.00000 0.00004 0.00004 1.05217 D30 -3.14075 0.00000 -0.00006 0.00002 -0.00004 -3.14079 D31 -3.11654 0.00000 -0.00018 0.00005 -0.00012 -3.11667 D32 1.06620 0.00000 -0.00010 0.00005 -0.00005 1.06615 D33 -1.01145 0.00000 -0.00007 0.00008 0.00000 -1.01144 D34 -1.02872 0.00000 -0.00017 0.00003 -0.00013 -1.02885 D35 -3.12915 0.00000 -0.00009 0.00003 -0.00006 -3.12922 D36 1.07638 0.00000 -0.00006 0.00005 -0.00001 1.07638 D37 1.07399 0.00000 -0.00017 0.00004 -0.00013 1.07386 D38 -1.02644 0.00000 -0.00010 0.00004 -0.00006 -1.02650 D39 -3.10409 0.00000 -0.00007 0.00006 0.00000 -3.10410 Item Value Threshold Converged? Maximum Force 0.000063 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.000536 0.001800 YES RMS Displacement 0.000151 0.001200 YES Predicted change in Energy=-2.393293D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0877 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0898 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0905 -DE/DX = 0.0 ! ! R4 R(1,16) 1.5124 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0976 -DE/DX = 0.0 ! ! R6 R(5,7) 1.0976 -DE/DX = 0.0 ! ! R7 R(5,16) 1.5206 -DE/DX = 0.0001 ! ! R8 R(5,17) 1.3867 -DE/DX = 0.0 ! ! R9 R(8,9) 1.0898 -DE/DX = 0.0 ! ! R10 R(8,10) 1.0905 -DE/DX = 0.0 ! ! R11 R(8,11) 1.0905 -DE/DX = 0.0 ! ! R12 R(8,16) 1.5063 -DE/DX = 0.0 ! ! R13 R(12,13) 1.0905 -DE/DX = 0.0 ! ! R14 R(12,14) 1.0898 -DE/DX = 0.0 ! ! R15 R(12,15) 1.0877 -DE/DX = 0.0 ! ! R16 R(12,16) 1.5124 -DE/DX = 0.0 ! ! R17 R(17,18) 0.9675 -DE/DX = 0.0 ! ! A1 A(2,1,3) 110.8474 -DE/DX = 0.0 ! ! A2 A(2,1,4) 110.2251 -DE/DX = 0.0 ! ! A3 A(2,1,16) 108.5743 -DE/DX = 0.0 ! ! A4 A(3,1,4) 110.0942 -DE/DX = 0.0 ! ! A5 A(3,1,16) 108.3696 -DE/DX = 0.0 ! ! A6 A(4,1,16) 108.6674 -DE/DX = 0.0 ! ! A7 A(6,5,7) 109.7976 -DE/DX = 0.0 ! ! A8 A(6,5,16) 106.405 -DE/DX = 0.0 ! ! A9 A(6,5,17) 113.7492 -DE/DX = 0.0 ! ! A10 A(7,5,16) 106.4049 -DE/DX = 0.0 ! ! A11 A(7,5,17) 113.7494 -DE/DX = 0.0 ! ! A12 A(16,5,17) 106.1259 -DE/DX = 0.0 ! ! A13 A(9,8,10) 109.8185 -DE/DX = 0.0 ! ! A14 A(9,8,11) 109.8184 -DE/DX = 0.0 ! ! A15 A(9,8,16) 108.5811 -DE/DX = 0.0 ! ! A16 A(10,8,11) 110.2178 -DE/DX = 0.0 ! ! A17 A(10,8,16) 109.1877 -DE/DX = 0.0 ! ! A18 A(11,8,16) 109.1876 -DE/DX = 0.0 ! ! A19 A(13,12,14) 110.0943 -DE/DX = 0.0 ! ! A20 A(13,12,15) 110.225 -DE/DX = 0.0 ! ! A21 A(13,12,16) 108.6673 -DE/DX = 0.0 ! ! A22 A(14,12,15) 110.8474 -DE/DX = 0.0 ! ! A23 A(14,12,16) 108.3695 -DE/DX = 0.0 ! ! A24 A(15,12,16) 108.5746 -DE/DX = 0.0 ! ! A25 A(1,16,5) 109.636 -DE/DX = 0.0 ! ! A26 A(1,16,8) 109.7801 -DE/DX = 0.0 ! ! A27 A(1,16,12) 109.5401 -DE/DX = 0.0 ! ! A28 A(5,16,8) 108.4517 -DE/DX = 0.0 ! ! A29 A(5,16,12) 109.6359 -DE/DX = 0.0 ! ! A30 A(8,16,12) 109.78 -DE/DX = 0.0 ! ! A31 A(5,17,18) 110.4774 -DE/DX = 0.0 ! ! D1 D(2,1,16,5) 58.8075 -DE/DX = 0.0 ! ! D2 D(2,1,16,8) 177.8482 -DE/DX = 0.0 ! ! D3 D(2,1,16,12) -61.5387 -DE/DX = 0.0 ! ! D4 D(3,1,16,5) 179.2837 -DE/DX = 0.0 ! ! D5 D(3,1,16,8) -61.6756 -DE/DX = 0.0 ! ! D6 D(3,1,16,12) 58.9376 -DE/DX = 0.0 ! ! D7 D(4,1,16,5) -61.0925 -DE/DX = 0.0 ! ! D8 D(4,1,16,8) 57.9481 -DE/DX = 0.0 ! ! D9 D(4,1,16,12) 178.5613 -DE/DX = 0.0 ! ! D10 D(6,5,16,1) 61.3357 -DE/DX = 0.0 ! ! D11 D(6,5,16,8) -58.5204 -DE/DX = 0.0 ! ! D12 D(6,5,16,12) -178.3764 -DE/DX = 0.0 ! ! D13 D(7,5,16,1) 178.3835 -DE/DX = 0.0 ! ! D14 D(7,5,16,8) 58.5274 -DE/DX = 0.0 ! ! D15 D(7,5,16,12) -61.3287 -DE/DX = 0.0 ! ! D16 D(17,5,16,1) -60.1403 -DE/DX = 0.0 ! ! D17 D(17,5,16,8) 180.0035 -DE/DX = 0.0 ! ! D18 D(17,5,16,12) 60.1475 -DE/DX = 0.0 ! ! D19 D(6,5,17,18) 63.3434 -DE/DX = 0.0 ! ! D20 D(7,5,17,18) -63.3738 -DE/DX = 0.0 ! ! D21 D(16,5,17,18) 179.9848 -DE/DX = 0.0 ! ! D22 D(9,8,16,1) 60.2328 -DE/DX = 0.0 ! ! D23 D(9,8,16,5) -180.0011 -DE/DX = 0.0 ! ! D24 D(9,8,16,12) -60.2352 -DE/DX = 0.0 ! ! D25 D(10,8,16,1) 179.9494 -DE/DX = 0.0 ! ! D26 D(10,8,16,5) -60.2845 -DE/DX = 0.0 ! ! D27 D(10,8,16,12) 59.4815 -DE/DX = 0.0 ! ! D28 D(11,8,16,1) -59.4838 -DE/DX = 0.0 ! ! D29 D(11,8,16,5) 60.2823 -DE/DX = 0.0 ! ! D30 D(11,8,16,12) -179.9517 -DE/DX = 0.0 ! ! D31 D(13,12,16,1) -178.5648 -DE/DX = 0.0 ! ! D32 D(13,12,16,5) 61.089 -DE/DX = 0.0 ! ! D33 D(13,12,16,8) -57.9516 -DE/DX = 0.0 ! ! D34 D(14,12,16,1) -58.9411 -DE/DX = 0.0 ! ! D35 D(14,12,16,5) -179.2873 -DE/DX = 0.0 ! ! D36 D(14,12,16,8) 61.6721 -DE/DX = 0.0 ! ! D37 D(15,12,16,1) 61.5352 -DE/DX = 0.0 ! ! D38 D(15,12,16,5) -58.8109 -DE/DX = 0.0 ! ! D39 D(15,12,16,8) -177.8515 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.368243 0.888002 1.235895 2 1 0 0.545477 1.478084 1.235706 3 1 0 -1.246355 1.532834 1.209079 4 1 0 -0.401942 0.245568 2.116390 5 6 0 0.845977 -0.884516 -0.000657 6 1 0 0.770069 -1.511642 0.896922 7 1 0 0.769926 -1.510485 -0.899032 8 6 0 -1.609651 -0.852257 -0.000355 9 1 0 -2.489069 -0.208586 0.000149 10 1 0 -1.608151 -1.475503 -0.895221 11 1 0 -1.607925 -1.476596 0.893748 12 6 0 -0.368528 0.889471 -1.234821 13 1 0 -0.402367 0.248081 -2.116071 14 1 0 -1.246668 1.534226 -1.207065 15 1 0 0.545161 1.479600 -1.234115 16 7 0 -0.379068 0.016385 0.000021 17 8 0 1.945476 -0.039521 -0.000198 18 1 0 2.766165 -0.551933 -0.000352 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087695 0.000000 3 H 1.089775 1.792866 0.000000 4 H 1.090471 1.786702 1.786981 0.000000 5 C 2.478953 2.683425 3.418318 2.704862 0.000000 6 H 2.677489 3.017230 3.665002 2.438954 1.097587 7 H 3.406769 3.679542 4.215603 3.681000 1.097588 8 C 2.469394 3.406305 2.698773 2.672899 2.455840 9 H 2.688397 3.685095 2.457315 3.006797 3.402854 10 H 3.415433 4.231151 3.689047 3.672441 2.678107 11 H 2.691690 3.672085 3.047431 2.432097 2.678088 12 C 2.470716 2.699143 2.675283 3.412673 2.478955 13 H 3.412673 3.694012 3.663267 4.232461 2.704833 14 H 2.675311 3.030193 2.416144 3.663271 3.418318 15 H 2.699119 2.469822 3.030109 3.694012 2.683460 16 N 1.512355 2.125621 2.124530 2.128865 1.520645 17 O 2.782358 2.406362 3.757983 3.173577 1.386691 18 H 3.664182 3.252732 4.680736 3.892751 1.948777 6 7 8 9 10 6 H 0.000000 7 H 1.795955 0.000000 8 C 2.627349 2.627407 0.000000 9 H 3.622725 3.622777 1.089811 0.000000 10 H 2.978089 2.378337 1.090515 1.784035 0.000000 11 H 2.378255 2.978152 1.090515 1.784035 1.788970 12 C 3.406769 2.677428 2.469394 2.688416 2.691672 13 H 3.680946 2.438854 2.672925 3.006869 2.432104 14 H 4.215602 3.664941 2.698741 2.457299 3.047356 15 H 3.679597 3.017185 3.406308 3.685097 3.672089 16 N 2.111827 2.111827 1.506278 2.121961 2.130219 17 O 2.086515 2.086517 3.646843 4.437767 3.935908 18 H 2.389674 2.389858 4.386110 5.266438 4.559431 11 12 13 14 15 11 H 0.000000 12 C 3.415434 0.000000 13 H 3.672451 1.090471 0.000000 14 H 3.689034 1.089775 1.786981 0.000000 15 H 4.231156 1.087695 1.786699 1.792866 0.000000 16 N 2.130219 1.512357 2.128866 2.124530 2.125627 17 O 3.935859 2.782433 3.173642 3.758057 2.406484 18 H 4.559286 3.664404 3.893056 4.680923 3.253022 16 17 18 16 N 0.000000 17 O 2.325216 0.000000 18 H 3.196166 0.967521 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 0.414819 -0.873757 1.235540 2 1 0 -0.470838 -1.505179 1.235189 3 1 0 1.321615 -1.477572 1.208410 4 1 0 0.419059 -0.230792 2.116281 5 6 0 -0.879635 0.841603 -0.000236 6 1 0 -0.832525 1.471208 0.897581 7 1 0 -0.832492 1.470749 -0.898374 8 6 0 1.574884 0.922151 -0.000125 9 1 0 2.482935 0.319547 0.000066 10 1 0 1.544683 1.545015 -0.894749 11 1 0 1.544569 1.545409 0.894221 12 6 0 0.414947 -0.874263 -1.235176 13 1 0 0.419216 -0.231657 -2.116180 14 1 0 1.321774 -1.478019 -1.207734 15 1 0 -0.470676 -1.505730 -1.234633 16 7 0 0.385492 -0.002088 0.000003 17 8 0 -1.939167 -0.052994 -0.000024 18 1 0 -2.782522 0.421187 0.000079 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5729385 2.7359275 2.7255890 ********************************************************************** 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.34186 -14.64141 -10.46949 -10.41283 -10.40389 Alpha occ. eigenvalues -- -10.40388 -1.23883 -1.17383 -0.92218 -0.91703 Alpha occ. eigenvalues -- -0.90693 -0.79694 -0.73182 -0.69967 -0.69919 Alpha occ. eigenvalues -- -0.66104 -0.63912 -0.60274 -0.58959 -0.58424 Alpha occ. eigenvalues -- -0.57459 -0.57120 -0.57103 -0.54091 -0.46624 Alpha virt. eigenvalues -- -0.11992 -0.09179 -0.06443 -0.06436 -0.05989 Alpha virt. eigenvalues -- -0.04482 -0.02452 -0.01988 -0.01404 -0.00487 Alpha virt. eigenvalues -- -0.00465 0.00331 0.01523 0.02201 0.04012 Alpha virt. eigenvalues -- 0.05269 0.06481 0.29046 0.29927 0.30280 Alpha virt. eigenvalues -- 0.32444 0.33192 0.37566 0.42039 0.42699 Alpha virt. eigenvalues -- 0.47075 0.52044 0.55407 0.55668 0.57999 Alpha virt. eigenvalues -- 0.62186 0.62455 0.63978 0.67183 0.67416 Alpha virt. eigenvalues -- 0.69177 0.70034 0.71258 0.72184 0.72903 Alpha virt. eigenvalues -- 0.73569 0.74557 0.75327 0.78061 0.78481 Alpha virt. eigenvalues -- 0.84819 0.89315 1.00388 1.04524 1.13611 Alpha virt. eigenvalues -- 1.16081 1.24949 1.28005 1.29339 1.31139 Alpha virt. eigenvalues -- 1.31224 1.41960 1.44999 1.56030 1.62159 Alpha virt. eigenvalues -- 1.62385 1.63661 1.64522 1.65703 1.67037 Alpha virt. eigenvalues -- 1.68234 1.70872 1.76672 1.79024 1.82914 Alpha virt. eigenvalues -- 1.82938 1.84634 1.86857 1.86995 1.88237 Alpha virt. eigenvalues -- 1.91258 1.91999 1.92633 1.92968 1.93546 Alpha virt. eigenvalues -- 1.97074 2.09939 2.11729 2.15807 2.21479 Alpha virt. eigenvalues -- 2.23410 2.23948 2.35190 2.37435 2.40697 Alpha virt. eigenvalues -- 2.43390 2.45097 2.46880 2.46967 2.47502 Alpha virt. eigenvalues -- 2.49898 2.50757 2.54054 2.63346 2.67348 Alpha virt. eigenvalues -- 2.68974 2.70137 2.71342 2.74386 2.74595 Alpha virt. eigenvalues -- 2.75416 2.83448 2.98215 3.04604 3.05590 Alpha virt. eigenvalues -- 3.07434 3.21438 3.22080 3.23062 3.24394 Alpha virt. eigenvalues -- 3.24905 3.28036 3.31203 3.32491 3.83838 Alpha virt. eigenvalues -- 4.00481 4.32685 4.33574 4.34321 4.34542 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.939388 0.390774 0.390345 0.387626 -0.038973 -0.007955 2 H 0.390774 0.467739 -0.021790 -0.021469 -0.005748 -0.000189 3 H 0.390345 -0.021790 0.505843 -0.024492 0.003905 -0.000082 4 H 0.387626 -0.021469 -0.024492 0.510601 -0.002213 0.004103 5 C -0.038973 -0.005748 0.003905 -0.002213 4.702970 0.385510 6 H -0.007955 -0.000189 -0.000082 0.004103 0.385510 0.577937 7 H 0.005107 0.000272 -0.000135 -0.000080 0.385514 -0.046770 8 C -0.042126 0.003521 -0.003236 -0.002969 -0.041671 -0.001172 9 H -0.003020 0.000018 0.003159 -0.000420 0.003577 -0.000104 10 H 0.004008 -0.000179 0.000022 0.000013 -0.003424 -0.000775 11 H -0.003435 0.000012 -0.000392 0.003288 -0.003425 0.004546 12 C -0.046423 -0.002401 -0.003530 0.003830 -0.038976 0.005107 13 H 0.003830 0.000031 0.000045 -0.000202 -0.002214 -0.000080 14 H -0.003530 -0.000408 0.003255 0.000045 0.003905 -0.000135 15 H -0.002401 0.002622 -0.000408 0.000031 -0.005747 0.000272 16 N 0.228398 -0.027505 -0.029369 -0.029461 0.221540 -0.036490 17 O -0.002356 0.010246 0.000195 -0.000694 0.251819 -0.035970 18 H 0.000175 -0.000242 0.000000 -0.000026 -0.019180 -0.002102 7 8 9 10 11 12 1 C 0.005107 -0.042126 -0.003020 0.004008 -0.003435 -0.046423 2 H 0.000272 0.003521 0.000018 -0.000179 0.000012 -0.002401 3 H -0.000135 -0.003236 0.003159 0.000022 -0.000392 -0.003530 4 H -0.000080 -0.002969 -0.000420 0.000013 0.003288 0.003830 5 C 0.385514 -0.041671 0.003577 -0.003424 -0.003425 -0.038976 6 H -0.046770 -0.001172 -0.000104 -0.000775 0.004546 0.005107 7 H 0.577936 -0.001171 -0.000104 0.004546 -0.000775 -0.007956 8 C -0.001171 4.919962 0.392233 0.388984 0.388985 -0.042127 9 H -0.000104 0.392233 0.493749 -0.022774 -0.022774 -0.003019 10 H 0.004546 0.388984 -0.022774 0.502725 -0.023751 -0.003435 11 H -0.000775 0.388985 -0.022774 -0.023751 0.502725 0.004008 12 C -0.007956 -0.042127 -0.003019 -0.003435 0.004008 4.939384 13 H 0.004104 -0.002969 -0.000420 0.003288 0.000013 0.387626 14 H -0.000082 -0.003236 0.003159 -0.000392 0.000022 0.390345 15 H -0.000189 0.003521 0.000018 0.000012 -0.000179 0.390775 16 N -0.036499 0.240358 -0.028192 -0.028873 -0.028873 0.228403 17 O -0.035973 0.002134 -0.000078 0.000007 0.000007 -0.002355 18 H -0.002097 -0.000130 0.000004 -0.000003 -0.000003 0.000175 13 14 15 16 17 18 1 C 0.003830 -0.003530 -0.002401 0.228398 -0.002356 0.000175 2 H 0.000031 -0.000408 0.002622 -0.027505 0.010246 -0.000242 3 H 0.000045 0.003255 -0.000408 -0.029369 0.000195 0.000000 4 H -0.000202 0.000045 0.000031 -0.029461 -0.000694 -0.000026 5 C -0.002214 0.003905 -0.005747 0.221540 0.251819 -0.019180 6 H -0.000080 -0.000135 0.000272 -0.036490 -0.035970 -0.002102 7 H 0.004104 -0.000082 -0.000189 -0.036499 -0.035973 -0.002097 8 C -0.002969 -0.003236 0.003521 0.240358 0.002134 -0.000130 9 H -0.000420 0.003159 0.000018 -0.028192 -0.000078 0.000004 10 H 0.003288 -0.000392 0.000012 -0.028873 0.000007 -0.000003 11 H 0.000013 0.000022 -0.000179 -0.028873 0.000007 -0.000003 12 C 0.387626 0.390345 0.390775 0.228403 -0.002355 0.000175 13 H 0.510597 -0.024492 -0.021469 -0.029460 -0.000694 -0.000026 14 H -0.024492 0.505841 -0.021790 -0.029368 0.000195 0.000000 15 H -0.021469 -0.021790 0.467741 -0.027504 0.010242 -0.000242 16 N -0.029460 -0.029368 -0.027504 6.878190 -0.060045 0.004696 17 O -0.000694 0.000195 0.010242 -0.060045 8.082842 0.299655 18 H -0.000026 0.000000 -0.000242 0.004696 0.299655 0.356680 Mulliken atomic charges: 1 1 C -0.199433 2 H 0.204693 3 H 0.176663 4 H 0.172488 5 C 0.202830 6 H 0.154348 7 H 0.154350 8 C -0.198892 9 H 0.184987 10 H 0.180002 11 H 0.180001 12 C -0.199434 13 H 0.172492 14 H 0.176664 15 H 0.204693 16 N -0.409943 17 O -0.519176 18 H 0.362667 Sum of Mulliken atomic charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.354412 5 C 0.511528 8 C 0.346098 12 C 0.354415 16 N -0.409943 17 O -0.156509 Sum of Mulliken charges with hydrogens summed into heavy atoms = 1.00000 Electronic spatial extent (au): = 601.2428 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.8178 Y= 1.3512 Z= 0.0001 Tot= 1.5794 Quadrupole moment (field-independent basis, Debye-Ang): XX= -24.3924 YY= -30.3460 ZZ= -31.3142 XY= -3.2066 XZ= -0.0005 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.2918 YY= -1.6618 ZZ= -2.6300 XY= -3.2066 XZ= -0.0005 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -23.7810 YYY= 0.1121 ZZZ= 0.0005 XYY= -0.8899 XXY= 9.3951 XXZ= 0.0015 XZZ= 0.5603 YZZ= -1.1648 YYZ= -0.0004 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -234.4659 YYYY= -186.6655 ZZZZ= -177.2962 XXXY= -21.9857 XXXZ= -0.0046 YYYX= -0.4524 YYYZ= 0.0042 ZZZX= -0.0008 ZZZY= -0.0020 XXYY= -77.1541 XXZZ= -90.6061 YYZZ= -56.1596 XXYZ= -0.0017 YYXZ= -0.0004 ZZXY= -0.5492 N-N= 2.860191378812D+02 E-N=-1.234251017111D+03 KE= 2.866390429809D+02 1\1\GINC-CX1-7-36-2\FOpt\RB3LYP\6-31G(d,p)\C4H12N1O1(1+)\SCAN-USER-1\2 8-Feb-2013\0\\# opt b3lyp/6-31g(d,p) geom=connectivity\\[N(CH3)3(CH2OH ]+ Optimisation\\1,1\C,-0.36824297,0.8880018544,1.2358946459\H,0.54547 69917,1.4780839993,1.2357058701\H,-1.2463549283,1.5328342849,1.2090787 595\H,-0.4019423514,0.245568122,2.1163895806\C,0.8459774401,-0.8845161 634,-0.0006565878\H,0.770068934,-1.5116417585,0.8969224768\H,0.7699256 048,-1.5104845757,-0.8990322169\C,-1.6096508674,-0.8522568019,-0.00035 54243\H,-2.4890691648,-0.2085864253,0.0001493887\H,-1.6081512305,-1.47 55028093,-0.8952212876\H,-1.6079254213,-1.476595555,0.8937484315\C,-0. 3685278324,0.889471428,-1.2348208633\H,-0.4023672345,0.2480814274,-2.1 160710198\H,-1.246668308,1.5342255804,-1.2070651803\H,0.5451612802,1.4 796000349,-1.2341153744\N,-0.3790678235,0.0163852555,0.0000206829\O,1. 9454758045,-0.0395212803,-0.0001975437\H,2.7661650768,-0.5519326174,-0 .0003523379\\Version=EM64L-G09RevC.01\State=1-A\HF=-289.3932001\RMSD=1 .614e-09\RMSF=2.128e-05\Dipole=-0.3458346,-0.5162625,-0.0001512\Quadru pole=2.9627549,-1.0074197,-1.9553352,-2.5770468,-0.0009773,0.0005486\P G=C01 [X(C4H12N1O1)]\\@ NEVER TEACH A PIG TO SING. IT WASTES YOUR TIME AND ANNOYS THE PIG. -- SEEN ON A GREETING CARD Job cpu time: 0 days 0 hours 7 minutes 9.4 seconds. File lengths (MBytes): RWF= 14 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 28 13:36:41 2013.