Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/66560/Gau-2303.inp -scrdir=/home/scan-user-1/run/66560/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 2304. 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 21-Nov-2012 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.2968481.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; ------------------------ (NMe3CH2OH)+ opt FINAL 2 ------------------------ Charge = 1 Multiplicity = 1 Symbolic Z-Matrix: C 0.25427 1.08865 -1.2574 H -0.1024 2.09745 -1.25741 H 1.32427 1.08865 -1.2574 C -1.79907 0.36271 0. H -2.15574 -0.13999 -0.87463 H -2.15574 -0.14338 0.87267 H -2.15572 1.37152 0.00196 C 0.25427 1.08865 1.2574 H -0.10258 0.58438 2.13106 H 1.32427 1.08845 1.25751 H -0.1022 2.09752 1.2573 C 0.25425 -1.08924 0. H -0.10256 -1.59368 -0.87357 H 1.32425 -1.08925 -0.00017 H -0.10229 -1.59359 0.87374 N -0.25907 0.36269 0. O -0.22238 0.41453 -2.42499 H 0.09596 0.86777 -3.20911 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,16) 1.54 estimate D2E/DX2 ! ! R4 R(1,17) 1.43 estimate D2E/DX2 ! ! R5 R(4,5) 1.07 estimate D2E/DX2 ! ! R6 R(4,6) 1.07 estimate D2E/DX2 ! ! R7 R(4,7) 1.07 estimate D2E/DX2 ! ! R8 R(4,16) 1.54 estimate D2E/DX2 ! ! R9 R(8,9) 1.07 estimate D2E/DX2 ! ! R10 R(8,10) 1.07 estimate D2E/DX2 ! ! R11 R(8,11) 1.07 estimate D2E/DX2 ! ! R12 R(8,16) 1.54 estimate D2E/DX2 ! ! R13 R(12,13) 1.07 estimate D2E/DX2 ! ! R14 R(12,14) 1.07 estimate D2E/DX2 ! ! R15 R(12,15) 1.07 estimate D2E/DX2 ! ! R16 R(12,16) 1.54 estimate D2E/DX2 ! ! R17 R(17,18) 0.96 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,16) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,17) 109.4713 estimate D2E/DX2 ! ! A4 A(3,1,16) 109.4712 estimate D2E/DX2 ! ! A5 A(3,1,17) 109.4712 estimate D2E/DX2 ! ! A6 A(16,1,17) 109.4712 estimate D2E/DX2 ! ! A7 A(5,4,6) 109.4713 estimate D2E/DX2 ! ! A8 A(5,4,7) 109.4712 estimate D2E/DX2 ! ! A9 A(5,4,16) 109.4712 estimate D2E/DX2 ! ! A10 A(6,4,7) 109.4712 estimate D2E/DX2 ! ! A11 A(6,4,16) 109.4712 estimate D2E/DX2 ! ! A12 A(7,4,16) 109.4712 estimate D2E/DX2 ! ! A13 A(9,8,10) 109.4713 estimate D2E/DX2 ! ! A14 A(9,8,11) 109.4712 estimate D2E/DX2 ! ! A15 A(9,8,16) 109.4712 estimate D2E/DX2 ! ! A16 A(10,8,11) 109.4712 estimate D2E/DX2 ! ! A17 A(10,8,16) 109.4712 estimate D2E/DX2 ! ! A18 A(11,8,16) 109.4712 estimate D2E/DX2 ! ! A19 A(13,12,14) 109.4713 estimate D2E/DX2 ! ! A20 A(13,12,15) 109.4712 estimate D2E/DX2 ! ! A21 A(13,12,16) 109.4712 estimate D2E/DX2 ! ! A22 A(14,12,15) 109.4712 estimate D2E/DX2 ! ! A23 A(14,12,16) 109.4712 estimate D2E/DX2 ! ! A24 A(15,12,16) 109.4712 estimate D2E/DX2 ! ! A25 A(1,16,4) 109.4712 estimate D2E/DX2 ! ! A26 A(1,16,8) 109.4713 estimate D2E/DX2 ! ! A27 A(1,16,12) 109.4712 estimate D2E/DX2 ! ! A28 A(4,16,8) 109.4712 estimate D2E/DX2 ! ! A29 A(4,16,12) 109.4712 estimate D2E/DX2 ! ! A30 A(8,16,12) 109.4712 estimate D2E/DX2 ! ! A31 A(1,17,18) 109.5 estimate D2E/DX2 ! ! D1 D(2,1,16,4) 59.9989 estimate D2E/DX2 ! ! D2 D(2,1,16,8) -60.0011 estimate D2E/DX2 ! ! D3 D(2,1,16,12) 179.9989 estimate D2E/DX2 ! ! D4 D(3,1,16,4) 179.9989 estimate D2E/DX2 ! ! D5 D(3,1,16,8) 59.9989 estimate D2E/DX2 ! ! D6 D(3,1,16,12) -60.0011 estimate D2E/DX2 ! ! D7 D(17,1,16,4) -60.0011 estimate D2E/DX2 ! ! D8 D(17,1,16,8) 179.9989 estimate D2E/DX2 ! ! D9 D(17,1,16,12) 59.9989 estimate D2E/DX2 ! ! D10 D(2,1,17,18) 59.8885 estimate D2E/DX2 ! ! D11 D(3,1,17,18) -60.1116 estimate D2E/DX2 ! ! D12 D(16,1,17,18) 179.8884 estimate D2E/DX2 ! ! D13 D(5,4,16,1) 59.8889 estimate D2E/DX2 ! ! D14 D(5,4,16,8) 179.8889 estimate D2E/DX2 ! ! D15 D(5,4,16,12) -60.1111 estimate D2E/DX2 ! ! D16 D(6,4,16,1) 179.8889 estimate D2E/DX2 ! ! D17 D(6,4,16,8) -60.1111 estimate D2E/DX2 ! ! D18 D(6,4,16,12) 59.8889 estimate D2E/DX2 ! ! D19 D(7,4,16,1) -60.1111 estimate D2E/DX2 ! ! D20 D(7,4,16,8) 59.8889 estimate D2E/DX2 ! ! D21 D(7,4,16,12) 179.8889 estimate D2E/DX2 ! ! D22 D(9,8,16,1) 179.9877 estimate D2E/DX2 ! ! D23 D(9,8,16,4) 59.9877 estimate D2E/DX2 ! ! D24 D(9,8,16,12) -60.0123 estimate D2E/DX2 ! ! D25 D(10,8,16,1) -60.0123 estimate D2E/DX2 ! ! D26 D(10,8,16,4) 179.9877 estimate D2E/DX2 ! ! D27 D(10,8,16,12) 59.9877 estimate D2E/DX2 ! ! D28 D(11,8,16,1) 59.9877 estimate D2E/DX2 ! ! D29 D(11,8,16,4) -60.0123 estimate D2E/DX2 ! ! D30 D(11,8,16,12) 179.9877 estimate D2E/DX2 ! ! D31 D(13,12,16,1) -60.0095 estimate D2E/DX2 ! ! D32 D(13,12,16,4) 59.9905 estimate D2E/DX2 ! ! D33 D(13,12,16,8) 179.9904 estimate D2E/DX2 ! ! D34 D(14,12,16,1) 59.9905 estimate D2E/DX2 ! ! D35 D(14,12,16,4) 179.9905 estimate D2E/DX2 ! ! D36 D(14,12,16,8) -60.0095 estimate D2E/DX2 ! ! D37 D(15,12,16,1) 179.9905 estimate D2E/DX2 ! ! D38 D(15,12,16,4) -60.0095 estimate D2E/DX2 ! ! D39 D(15,12,16,8) 59.9905 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 0.254275 1.088651 -1.257405 2 1 0 -0.102395 2.097455 -1.257415 3 1 0 1.324275 1.088654 -1.257395 4 6 0 -1.799067 0.362713 0.000000 5 1 0 -2.155740 -0.139990 -0.874628 6 1 0 -2.155740 -0.143378 0.872672 7 1 0 -2.155722 1.371521 0.001956 8 6 0 0.254275 1.088651 1.257405 9 1 0 -0.102575 0.584377 2.131056 10 1 0 1.324275 1.088450 1.257513 11 1 0 -0.102203 2.097523 1.257297 12 6 0 0.254248 -1.089238 0.000000 13 1 0 -0.102562 -1.593685 -0.873567 14 1 0 1.324248 -1.089251 -0.000168 15 1 0 -0.102287 -1.593588 0.873735 16 7 0 -0.259067 0.362694 0.000000 17 8 0 -0.222379 0.414532 -2.424995 18 1 0 0.095960 0.867771 -3.209109 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.747303 0.000000 4 C 2.514809 2.732968 3.444314 0.000000 5 H 2.732077 3.060868 3.710334 1.070000 0.000000 6 H 3.444313 3.711445 4.262111 1.070000 1.747303 7 H 2.733878 2.515779 3.711651 1.070000 1.747303 8 C 2.514810 2.732987 2.732969 2.514809 3.444313 9 H 3.444314 3.710949 3.711037 2.732878 3.711378 10 H 2.733077 3.062407 2.514908 3.444314 4.262111 11 H 2.732879 2.514712 3.062080 2.733077 3.710605 12 C 2.514809 3.444314 2.732986 2.514810 2.733878 13 H 2.733054 3.711044 3.062373 2.732900 2.515704 14 H 2.732900 3.710940 2.514735 3.444314 3.711616 15 H 3.444314 4.262112 3.710960 2.733055 3.063721 16 N 1.540000 2.148263 2.148263 1.540000 2.148263 17 O 1.430000 2.051796 2.051796 2.892962 2.539491 18 H 1.970533 2.315292 2.316621 3.760930 3.396400 6 7 8 9 10 6 H 0.000000 7 H 1.747303 0.000000 8 C 2.733877 2.732078 0.000000 9 H 2.515680 3.060731 1.070000 0.000000 10 H 3.711604 3.710381 1.070000 1.747303 0.000000 11 H 3.063754 2.513941 1.070000 1.747303 1.747303 12 C 2.732078 3.444314 2.514809 2.733077 2.732877 13 H 3.060765 3.711395 3.444314 3.711026 3.710958 14 H 3.710370 4.262112 2.733054 3.062510 2.514784 15 H 2.513917 3.710588 2.732900 2.514833 3.061975 16 N 2.148263 2.148263 1.540000 2.148263 2.148263 17 O 3.863127 3.247111 3.773818 4.560789 4.050576 18 H 4.770064 3.954083 4.474774 5.351363 4.637690 11 12 13 14 15 11 H 0.000000 12 C 3.444314 0.000000 13 H 4.262112 1.070000 0.000000 14 H 3.710998 1.070000 1.747303 0.000000 15 H 3.710987 1.070000 1.747303 1.747303 0.000000 16 N 2.148263 1.540000 2.148263 2.148263 2.148263 17 O 4.050454 2.892939 2.540515 3.245490 3.863753 18 H 4.636846 3.762090 3.398960 3.954229 4.771499 16 17 18 16 N 0.000000 17 O 2.425826 0.000000 18 H 3.267955 0.960000 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 -0.899738 0.827053 -0.003320 2 1 0 -0.931704 1.447355 0.867945 3 1 0 -0.931509 1.440626 -0.879345 4 6 0 0.447598 -0.879077 1.260829 5 1 0 -0.394069 -1.539747 1.264278 6 1 0 1.351047 -1.452381 1.262160 7 1 0 0.417595 -0.258661 2.132084 8 6 0 1.611723 0.956782 -0.003568 9 1 0 2.516079 0.384913 -0.001048 10 1 0 1.580060 1.570193 -0.879709 11 1 0 1.579651 1.577246 0.867579 12 6 0 0.447852 -0.888803 -1.253962 13 1 0 -0.392678 -1.550923 -1.251402 14 1 0 0.415905 -0.275252 -2.129995 15 1 0 1.352286 -1.460550 -1.251743 16 7 0 0.401859 0.003989 -0.000005 17 8 0 -2.023183 -0.057684 -0.000038 18 1 0 -2.834825 0.454992 -0.000342 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4596161 2.5857893 2.5828416 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 281.5057216109 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=66092552. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -289.384004969 A.U. after 13 cycles Convg = 0.3408D-08 -V/T = 2.0094 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.33149 -14.64707 -10.46511 -10.41113 -10.40140 Alpha occ. eigenvalues -- -10.40139 -1.21644 -1.16067 -0.92090 -0.91634 Alpha occ. eigenvalues -- -0.90535 -0.80590 -0.72107 -0.69845 -0.69562 Alpha occ. eigenvalues -- -0.65775 -0.63815 -0.60668 -0.59313 -0.58412 Alpha occ. eigenvalues -- -0.57958 -0.57487 -0.57329 -0.53257 -0.45762 Alpha virt. eigenvalues -- -0.12098 -0.09479 -0.06928 -0.06330 -0.06109 Alpha virt. eigenvalues -- -0.05008 -0.02562 -0.02365 -0.01292 -0.00342 Alpha virt. eigenvalues -- -0.00127 0.00270 0.01402 0.02523 0.04431 Alpha virt. eigenvalues -- 0.05310 0.05392 0.28684 0.28892 0.29293 Alpha virt. eigenvalues -- 0.31550 0.31580 0.36509 0.43628 0.43750 Alpha virt. eigenvalues -- 0.47379 0.51783 0.55327 0.55721 0.59083 Alpha virt. eigenvalues -- 0.62620 0.63402 0.64694 0.67522 0.68107 Alpha virt. eigenvalues -- 0.69589 0.70717 0.71895 0.73460 0.74327 Alpha virt. eigenvalues -- 0.74849 0.75642 0.76538 0.79395 0.79995 Alpha virt. eigenvalues -- 0.84981 0.89119 1.00379 1.05659 1.11721 Alpha virt. eigenvalues -- 1.12914 1.25224 1.25482 1.26949 1.29304 Alpha virt. eigenvalues -- 1.29895 1.41816 1.44021 1.52724 1.58826 Alpha virt. eigenvalues -- 1.59202 1.61006 1.61679 1.63856 1.65173 Alpha virt. eigenvalues -- 1.65225 1.68042 1.77728 1.78219 1.84204 Alpha virt. eigenvalues -- 1.84653 1.85597 1.88285 1.89765 1.90054 Alpha virt. eigenvalues -- 1.91457 1.94694 1.95104 1.96421 1.96972 Alpha virt. eigenvalues -- 1.97005 2.11830 2.13790 2.16524 2.21134 Alpha virt. eigenvalues -- 2.23022 2.23883 2.35694 2.36345 2.40249 Alpha virt. eigenvalues -- 2.43455 2.44837 2.49771 2.49825 2.50968 Alpha virt. eigenvalues -- 2.52381 2.52857 2.57142 2.64546 2.69198 Alpha virt. eigenvalues -- 2.71241 2.72800 2.73158 2.75887 2.76156 Alpha virt. eigenvalues -- 2.77918 2.83049 3.03151 3.09253 3.09953 Alpha virt. eigenvalues -- 3.13526 3.25702 3.26271 3.26328 3.27634 Alpha virt. eigenvalues -- 3.27644 3.29873 3.34267 3.36424 3.78914 Alpha virt. eigenvalues -- 3.94115 4.30182 4.33215 4.34232 4.34295 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.692615 0.389487 0.389511 -0.035860 -0.004476 0.003413 2 H 0.389487 0.560762 -0.045123 -0.006382 -0.000150 -0.000054 3 H 0.389511 -0.045123 0.560748 0.004403 0.000246 -0.000114 4 C -0.035860 -0.006382 0.004403 4.917695 0.392731 0.392273 5 H -0.004476 -0.000150 0.000246 0.392731 0.466207 -0.023604 6 H 0.003413 -0.000054 -0.000114 0.392273 -0.023604 0.502099 7 H -0.002006 0.003422 -0.000074 0.390381 -0.022565 -0.025698 8 C -0.035676 -0.000786 -0.000776 -0.038779 0.003108 -0.002700 9 H 0.002983 -0.000079 -0.000079 -0.002480 0.000019 0.002644 10 H -0.002376 -0.000609 0.003462 0.003566 -0.000152 0.000032 11 H -0.002375 0.003463 -0.000610 -0.002740 0.000001 -0.000357 12 C -0.035884 0.004406 -0.006391 -0.042002 -0.002109 -0.002689 13 H -0.004469 0.000243 -0.000147 -0.002103 0.002468 -0.000350 14 H -0.002004 -0.000074 0.003427 0.003394 0.000032 0.000026 15 H 0.003412 -0.000114 -0.000054 -0.002696 -0.000347 0.002584 16 N 0.224794 -0.033377 -0.033432 0.228812 -0.025409 -0.026985 17 O 0.238623 -0.036203 -0.036243 -0.000099 0.008433 0.000150 18 H -0.017357 -0.002151 -0.002110 0.000086 -0.000212 -0.000001 7 8 9 10 11 12 1 C -0.002006 -0.035676 0.002983 -0.002376 -0.002375 -0.035884 2 H 0.003422 -0.000786 -0.000079 -0.000609 0.003463 0.004406 3 H -0.000074 -0.000776 -0.000079 0.003462 -0.000610 -0.006391 4 C 0.390381 -0.038779 -0.002480 0.003566 -0.002740 -0.042002 5 H -0.022565 0.003108 0.000019 -0.000152 0.000001 -0.002109 6 H -0.025698 -0.002700 0.002644 0.000032 -0.000357 -0.002689 7 H 0.504225 -0.002440 -0.000329 -0.000009 0.002798 0.003394 8 C -0.002440 4.899989 0.394361 0.391334 0.391331 -0.038790 9 H -0.000329 0.394361 0.487296 -0.023838 -0.023837 -0.002487 10 H -0.000009 0.391334 -0.023838 0.497728 -0.025050 -0.002731 11 H 0.002798 0.391331 -0.023837 -0.025050 0.497740 0.003565 12 C 0.003394 -0.038790 -0.002487 -0.002731 0.003565 4.917630 13 H 0.000033 0.003108 0.000019 0.000001 -0.000152 0.392753 14 H -0.000172 -0.002437 -0.000328 0.002794 -0.000010 0.390383 15 H 0.000026 -0.002703 0.002649 -0.000359 0.000033 0.392269 16 N -0.027074 0.237719 -0.025331 -0.027030 -0.027026 0.228829 17 O -0.000634 0.001505 -0.000049 -0.000008 -0.000009 -0.000061 18 H -0.000015 -0.000100 0.000002 -0.000002 -0.000002 0.000084 13 14 15 16 17 18 1 C -0.004469 -0.002004 0.003412 0.224794 0.238623 -0.017357 2 H 0.000243 -0.000074 -0.000114 -0.033377 -0.036203 -0.002151 3 H -0.000147 0.003427 -0.000054 -0.033432 -0.036243 -0.002110 4 C -0.002103 0.003394 -0.002696 0.228812 -0.000099 0.000086 5 H 0.002468 0.000032 -0.000347 -0.025409 0.008433 -0.000212 6 H -0.000350 0.000026 0.002584 -0.026985 0.000150 -0.000001 7 H 0.000033 -0.000172 0.000026 -0.027074 -0.000634 -0.000015 8 C 0.003108 -0.002437 -0.002703 0.237719 0.001505 -0.000100 9 H 0.000019 -0.000328 0.002649 -0.025331 -0.000049 0.000002 10 H 0.000001 0.002794 -0.000359 -0.027030 -0.000008 -0.000002 11 H -0.000152 -0.000010 0.000033 -0.027026 -0.000009 -0.000002 12 C 0.392753 0.390383 0.392269 0.228829 -0.000061 0.000084 13 H 0.466227 -0.022558 -0.023613 -0.025401 0.008383 -0.000211 14 H -0.022558 0.504177 -0.025699 -0.027069 -0.000637 -0.000015 15 H -0.023613 -0.025699 0.502124 -0.026984 0.000150 -0.000001 16 N -0.025401 -0.027069 -0.026984 6.857743 -0.045860 0.003863 17 O 0.008383 -0.000637 0.000150 -0.045860 8.096872 0.298419 18 H -0.000211 -0.000015 -0.000001 0.003863 0.298419 0.361948 Mulliken atomic charges: 1 1 C 0.197644 2 H 0.163320 3 H 0.163358 4 C -0.200200 5 H 0.205779 6 H 0.179332 7 H 0.176737 8 C -0.197269 9 H 0.188865 10 H 0.183246 11 H 0.183235 12 C -0.200168 13 H 0.205769 14 H 0.176769 15 H 0.179324 16 N -0.430782 17 O -0.532733 18 H 0.357775 Sum of Mulliken atomic charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.524322 4 C 0.361647 8 C 0.358076 12 C 0.361694 16 N -0.430782 17 O -0.174958 Sum of Mulliken charges with hydrogens summed into heavy atoms = 1.00000 Electronic spatial extent (au): = 624.4885 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.2314 Y= 1.4520 Z= -0.0026 Tot= 1.9038 Quadrupole moment (field-independent basis, Debye-Ang): XX= -24.3764 YY= -29.7403 ZZ= -30.7611 XY= -3.5755 XZ= 0.0035 YZ= -0.0023 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.9162 YY= -1.4477 ZZ= -2.4685 XY= -3.5755 XZ= 0.0035 YZ= -0.0023 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -21.5917 YYY= 0.2625 ZZZ= 0.0231 XYY= -0.7508 XXY= 11.5858 XXZ= -0.0154 XZZ= 0.9238 YZZ= -2.0597 YYZ= -0.0160 XYZ= 0.0047 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -250.4685 YYYY= -185.9029 ZZZZ= -177.5953 XXXY= -24.0712 XXXZ= 0.0020 YYYX= -0.6053 YYYZ= 0.0733 ZZZX= 0.0182 ZZZY= -0.0414 XXYY= -79.0190 XXZZ= -94.0665 YYZZ= -55.7306 XXYZ= -0.0456 YYXZ= -0.0129 ZZXY= -1.6053 N-N= 2.815057216109D+02 E-N=-1.225375071750D+03 KE= 2.866908953145D+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 -0.013651705 -0.019276991 -0.024775889 2 1 -0.008052335 0.015981771 0.009717342 3 1 0.017752911 -0.002273768 0.009718665 4 6 0.018911437 -0.001348437 -0.001813538 5 1 -0.000469843 -0.006229808 -0.012661817 6 1 -0.000661505 -0.007115103 0.013128264 7 1 -0.001487738 0.014882383 0.000108975 8 6 -0.005784140 -0.008191459 -0.021439246 9 1 -0.006643329 -0.009385946 0.008946096 10 1 0.014658279 -0.001701061 -0.002367137 11 1 -0.006482500 0.013255891 -0.002370522 12 6 -0.007582105 0.017383297 -0.001818602 13 1 -0.005730365 -0.002533675 -0.012652858 14 1 0.014529454 0.003556850 0.000080185 15 1 -0.006466345 -0.002988633 0.013140414 16 7 -0.002631731 -0.003701572 -0.003074208 17 8 -0.003540037 -0.005062715 0.033087204 18 1 0.003331597 0.004748975 -0.004953327 ------------------------------------------------------------------- Cartesian Forces: Max 0.033087204 RMS 0.010937867 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.022770794 RMS 0.008132467 Search for a local minimum. Step number 1 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.01295 Eigenvalues --- 0.04734 0.04734 0.04734 0.05135 0.05715 Eigenvalues --- 0.05715 0.05715 0.05715 0.05715 0.05715 Eigenvalues --- 0.05812 0.11238 0.13704 0.14384 0.14384 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.22071 0.28519 0.28519 0.28519 0.28519 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.40989 0.55473 RFO step: Lambda=-1.96149027D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.06548905 RMS(Int)= 0.00176134 Iteration 2 RMS(Cart)= 0.00145758 RMS(Int)= 0.00114551 Iteration 3 RMS(Cart)= 0.00000230 RMS(Int)= 0.00114551 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00114551 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.01775 0.00000 0.04530 0.04530 2.06730 R2 2.02201 0.01775 0.00000 0.04530 0.04530 2.06730 R3 2.91018 -0.02277 0.00000 -0.07471 -0.07471 2.83547 R4 2.70231 -0.02275 0.00000 -0.05298 -0.05298 2.64933 R5 2.02201 0.01343 0.00000 0.03428 0.03428 2.05628 R6 2.02201 0.01429 0.00000 0.03647 0.03647 2.05848 R7 2.02201 0.01453 0.00000 0.03707 0.03707 2.05907 R8 2.91018 -0.01629 0.00000 -0.05345 -0.05345 2.85673 R9 2.02201 0.01394 0.00000 0.03558 0.03558 2.05758 R10 2.02201 0.01466 0.00000 0.03740 0.03740 2.05941 R11 2.02201 0.01466 0.00000 0.03740 0.03740 2.05941 R12 2.91018 -0.01833 0.00000 -0.06012 -0.06012 2.85006 R13 2.02201 0.01344 0.00000 0.03428 0.03428 2.05629 R14 2.02201 0.01453 0.00000 0.03707 0.03707 2.05908 R15 2.02201 0.01429 0.00000 0.03647 0.03647 2.05848 R16 2.91018 -0.01629 0.00000 -0.05343 -0.05343 2.85675 R17 1.81414 0.00739 0.00000 0.01287 0.01287 1.82701 A1 1.91063 0.00226 0.00000 0.03286 0.02835 1.93898 A2 1.91063 -0.00300 0.00000 -0.04245 -0.04148 1.86915 A3 1.91063 0.01310 0.00000 0.07522 0.07072 1.98135 A4 1.91063 -0.00300 0.00000 -0.04251 -0.04154 1.86909 A5 1.91063 0.01310 0.00000 0.07514 0.07063 1.98126 A6 1.91063 -0.02246 0.00000 -0.09825 -0.09840 1.81223 A7 1.91063 0.00472 0.00000 0.02796 0.02767 1.93830 A8 1.91063 0.00372 0.00000 0.01965 0.01935 1.92998 A9 1.91063 -0.00438 0.00000 -0.02406 -0.02434 1.88630 A10 1.91063 0.00386 0.00000 0.02085 0.02055 1.93119 A11 1.91063 -0.00451 0.00000 -0.02459 -0.02487 1.88577 A12 1.91063 -0.00341 0.00000 -0.01981 -0.02009 1.89055 A13 1.91063 0.00353 0.00000 0.01818 0.01789 1.92853 A14 1.91063 0.00353 0.00000 0.01817 0.01789 1.92852 A15 1.91063 -0.00501 0.00000 -0.02938 -0.02965 1.88098 A16 1.91063 0.00307 0.00000 0.02008 0.02002 1.93066 A17 1.91063 -0.00256 0.00000 -0.01352 -0.01368 1.89695 A18 1.91063 -0.00256 0.00000 -0.01352 -0.01368 1.89696 A19 1.91063 0.00371 0.00000 0.01960 0.01930 1.92993 A20 1.91063 0.00472 0.00000 0.02795 0.02766 1.93830 A21 1.91063 -0.00436 0.00000 -0.02399 -0.02426 1.88637 A22 1.91063 0.00386 0.00000 0.02085 0.02055 1.93118 A23 1.91063 -0.00341 0.00000 -0.01982 -0.02010 1.89053 A24 1.91063 -0.00451 0.00000 -0.02458 -0.02486 1.88577 A25 1.91063 0.00013 0.00000 -0.00284 -0.00281 1.90782 A26 1.91063 -0.00156 0.00000 -0.01382 -0.01379 1.89685 A27 1.91063 0.00012 0.00000 -0.00290 -0.00287 1.90777 A28 1.91063 0.00095 0.00000 0.00947 0.00941 1.92004 A29 1.91063 -0.00059 0.00000 0.00064 0.00056 1.91119 A30 1.91063 0.00095 0.00000 0.00945 0.00939 1.92002 A31 1.91114 -0.00341 0.00000 -0.01899 -0.01899 1.89214 D1 1.04718 0.00074 0.00000 0.00725 0.00798 1.05516 D2 -1.04722 0.00045 0.00000 0.00586 0.00657 -1.04065 D3 3.14157 0.00017 0.00000 0.00452 0.00521 -3.13640 D4 3.14157 -0.00017 0.00000 -0.00454 -0.00523 3.13635 D5 1.04718 -0.00046 0.00000 -0.00593 -0.00664 1.04054 D6 -1.04722 -0.00074 0.00000 -0.00726 -0.00800 -1.05522 D7 -1.04722 0.00028 0.00000 0.00129 0.00131 -1.04590 D8 3.14157 -0.00001 0.00000 -0.00010 -0.00010 3.14147 D9 1.04718 -0.00029 0.00000 -0.00144 -0.00146 1.04572 D10 1.04525 0.00940 0.00000 0.06602 0.07086 1.11611 D11 -1.04914 -0.00941 0.00000 -0.06630 -0.07114 -1.12029 D12 3.13965 0.00000 0.00000 -0.00008 -0.00008 3.13956 D13 1.04526 0.00007 0.00000 -0.00515 -0.00514 1.04012 D14 3.13965 -0.00118 0.00000 -0.01802 -0.01801 3.12164 D15 -1.04914 0.00020 0.00000 -0.00025 -0.00026 -1.04939 D16 3.13965 0.00041 0.00000 -0.00070 -0.00069 3.13896 D17 -1.04914 -0.00084 0.00000 -0.01357 -0.01357 -1.06271 D18 1.04526 0.00054 0.00000 0.00420 0.00419 1.04945 D19 -1.04914 0.00028 0.00000 -0.00235 -0.00234 -1.05148 D20 1.04526 -0.00097 0.00000 -0.01522 -0.01522 1.03004 D21 3.13965 0.00042 0.00000 0.00255 0.00254 -3.14099 D22 3.14138 0.00000 0.00000 -0.00001 -0.00001 3.14137 D23 1.04698 0.00022 0.00000 0.00613 0.00617 1.05316 D24 -1.04741 -0.00022 0.00000 -0.00624 -0.00628 -1.05369 D25 -1.04741 -0.00031 0.00000 -0.00403 -0.00396 -1.05138 D26 3.14138 -0.00009 0.00000 0.00212 0.00222 -3.13958 D27 1.04698 -0.00053 0.00000 -0.01025 -0.01023 1.03675 D28 1.04698 0.00031 0.00000 0.00401 0.00395 1.05093 D29 -1.04741 0.00053 0.00000 0.01015 0.01013 -1.03728 D30 3.14138 0.00009 0.00000 -0.00222 -0.00232 3.13906 D31 -1.04736 -0.00007 0.00000 0.00532 0.00531 -1.04205 D32 1.04703 -0.00020 0.00000 0.00046 0.00046 1.04749 D33 3.14143 0.00119 0.00000 0.01824 0.01824 -3.12352 D34 1.04703 -0.00028 0.00000 0.00250 0.00249 1.04952 D35 3.14143 -0.00041 0.00000 -0.00236 -0.00236 3.13907 D36 -1.04736 0.00097 0.00000 0.01541 0.01541 -1.03195 D37 3.14143 -0.00041 0.00000 0.00083 0.00083 -3.14093 D38 -1.04736 -0.00054 0.00000 -0.00403 -0.00402 -1.05138 D39 1.04703 0.00084 0.00000 0.01375 0.01375 1.06078 Item Value Threshold Converged? Maximum Force 0.022771 0.000450 NO RMS Force 0.008132 0.000300 NO Maximum Displacement 0.244173 0.001800 NO RMS Displacement 0.065627 0.001200 NO Predicted change in Energy=-1.067999D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.254667 1.089226 -1.224562 2 1 0 -0.125751 2.113675 -1.174009 3 1 0 1.347329 1.072011 -1.173910 4 6 0 -1.766092 0.369818 -0.026305 5 1 0 -2.094466 -0.131984 -0.934275 6 1 0 -2.113005 -0.159120 0.860514 7 1 0 -2.108345 1.404226 -0.015196 8 6 0 0.249080 1.081286 1.219945 9 1 0 -0.128588 0.547631 2.090647 10 1 0 1.338754 1.070036 1.208511 11 1 0 -0.124277 2.105062 1.208302 12 6 0 0.249917 -1.055750 -0.026357 13 1 0 -0.115347 -1.533232 -0.933354 14 1 0 1.339272 -1.033600 -0.017275 15 1 0 -0.131480 -1.558591 0.861484 16 7 0 -0.254460 0.369265 -0.010541 17 8 0 -0.267414 0.350698 -2.295784 18 1 0 0.022024 0.763206 -3.120882 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093969 0.000000 3 H 1.093971 1.804170 0.000000 4 C 2.456998 2.654992 3.391676 0.000000 5 H 2.663465 2.996046 3.654173 1.088138 0.000000 6 H 3.392902 3.640613 4.198628 1.089299 1.795091 7 H 2.673129 2.403507 3.659873 1.089615 1.790207 8 C 2.444526 2.633883 2.633777 2.473912 3.406596 9 H 3.380950 3.620841 3.620862 2.682261 3.671064 10 H 2.663730 2.985023 2.382437 3.413963 4.221775 11 H 2.663522 2.382327 2.984586 2.689030 3.671057 12 C 2.456958 3.391679 2.654913 2.469117 2.678394 13 H 2.664395 3.654854 2.997430 2.677555 2.424956 14 H 2.672134 3.659189 2.402388 3.407778 3.666655 15 H 3.392880 4.198667 3.640024 2.679345 3.018820 16 N 1.500467 2.100759 2.100716 1.511715 2.118999 17 O 1.401966 2.094405 2.094346 2.719731 2.329122 18 H 1.938154 2.374009 2.375393 3.595625 3.172088 6 7 8 9 10 6 H 0.000000 7 H 1.791910 0.000000 8 C 2.692070 2.680917 0.000000 9 H 2.439392 3.014593 1.088827 0.000000 10 H 3.680565 3.673096 1.089792 1.790018 0.000000 11 H 3.033564 2.434059 1.089792 1.790012 1.792133 12 C 2.678411 3.407787 2.473903 2.682499 2.688760 13 H 3.016088 3.666568 3.406642 3.670797 3.671375 14 H 3.667894 4.222448 2.681786 3.016329 2.434714 15 H 2.425895 3.668086 2.691147 2.438651 3.031780 16 N 2.119462 2.123219 1.508185 2.112499 2.124970 17 O 3.691658 3.114487 3.627791 4.393044 3.921390 18 H 4.610917 3.820297 4.358383 5.218160 4.535588 11 12 13 14 15 11 H 0.000000 12 C 3.413962 0.000000 13 H 4.221843 1.088141 0.000000 14 H 3.673583 1.089618 1.790182 0.000000 15 H 3.680039 1.089299 1.795090 1.791910 0.000000 16 N 2.124975 1.511726 2.119064 2.123218 2.119477 17 O 3.921339 2.719564 2.329921 3.112768 3.692181 18 H 4.534734 3.596752 3.174552 3.820475 4.612325 16 17 18 16 N 0.000000 17 O 2.285354 0.000000 18 H 3.147356 0.966811 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 -0.836955 0.875892 -0.002132 2 1 0 -0.788598 1.495001 0.898498 3 1 0 -0.788386 1.490740 -0.905666 4 6 0 0.367302 -0.871123 1.236635 5 1 0 -0.538583 -1.473624 1.216391 6 1 0 1.256310 -1.500259 1.216036 7 1 0 0.376111 -0.222044 2.111781 8 6 0 1.607571 0.874662 -0.001997 9 1 0 2.480536 0.223914 -0.000159 10 1 0 1.594044 1.492454 -0.899659 11 1 0 1.593721 1.497068 0.892467 12 6 0 0.367405 -0.876939 -1.232475 13 1 0 -0.537504 -1.480774 -1.208554 14 1 0 0.374298 -0.231943 -2.110655 15 1 0 1.257427 -1.504571 -1.209854 16 7 0 0.380117 -0.001680 0.000032 17 8 0 -1.905033 -0.032245 -0.000183 18 1 0 -2.731874 0.468811 0.000427 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6026376 2.7845243 2.7799261 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 287.3788296609 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=66092406. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -289.392197197 A.U. after 12 cycles Convg = 0.4056D-08 -V/T = 2.0094 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 -0.006415649 -0.009077605 -0.008630163 2 1 0.000784803 0.002106012 -0.000471495 3 1 0.001725959 0.001445938 -0.000467922 4 6 0.000645599 -0.001380602 0.000572121 5 1 -0.000999669 0.000789035 0.001044227 6 1 -0.000887542 0.000372489 0.000204385 7 1 -0.001143402 0.000091202 0.000369190 8 6 -0.001701001 -0.002415755 -0.002415061 9 1 0.000815641 0.001157097 0.001588733 10 1 0.000353260 0.000367859 0.001163597 11 1 0.000231060 0.000455736 0.001161813 12 6 -0.001518560 0.000148058 0.000568518 13 1 0.001083107 -0.000678533 0.001038701 14 1 0.000465255 -0.001050820 0.000371417 15 1 0.000641450 -0.000714126 0.000200661 16 7 -0.000096824 -0.000125405 0.007494494 17 8 0.007126763 0.010082582 -0.000670573 18 1 -0.001110250 -0.001573163 -0.003122643 ------------------------------------------------------------------- Cartesian Forces: Max 0.010082582 RMS 0.002947179 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.015022695 RMS 0.002638453 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= -8.19D-03 DEPred=-1.07D-02 R= 7.67D-01 SS= 1.41D+00 RLast= 2.82D-01 DXNew= 5.0454D-01 8.4538D-01 Trust test= 7.67D-01 RLast= 2.82D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.01295 Eigenvalues --- 0.04632 0.04778 0.04818 0.05864 0.05903 Eigenvalues --- 0.05955 0.05956 0.05962 0.05965 0.05969 Eigenvalues --- 0.06310 0.10776 0.13165 0.14313 0.14432 Eigenvalues --- 0.15850 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16639 Eigenvalues --- 0.23969 0.27767 0.28519 0.28519 0.32618 Eigenvalues --- 0.36612 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.38507 0.40546 0.55363 RFO step: Lambda=-1.57671731D-03 EMin= 2.29999973D-03 Quartic linear search produced a step of -0.15356. Iteration 1 RMS(Cart)= 0.03208237 RMS(Int)= 0.00045568 Iteration 2 RMS(Cart)= 0.00052598 RMS(Int)= 0.00018899 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00018899 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06730 0.00168 -0.00696 0.01519 0.00824 2.07554 R2 2.06730 0.00168 -0.00696 0.01520 0.00824 2.07555 R3 2.83547 0.01296 0.01147 0.01905 0.03053 2.86600 R4 2.64933 -0.00382 0.00814 -0.02111 -0.01298 2.63636 R5 2.05628 -0.00093 -0.00526 0.00651 0.00125 2.05753 R6 2.05848 0.00027 -0.00560 0.00979 0.00419 2.06266 R7 2.05907 0.00045 -0.00569 0.01035 0.00465 2.06373 R8 2.85673 0.00236 0.00821 -0.00675 0.00146 2.85819 R9 2.05758 0.00042 -0.00546 0.00990 0.00444 2.06202 R10 2.05941 0.00034 -0.00574 0.01018 0.00444 2.06384 R11 2.05941 0.00034 -0.00574 0.01018 0.00443 2.06384 R12 2.85006 0.00092 0.00923 -0.01272 -0.00349 2.84657 R13 2.05629 -0.00093 -0.00526 0.00652 0.00125 2.05754 R14 2.05908 0.00045 -0.00569 0.01034 0.00465 2.06373 R15 2.05848 0.00027 -0.00560 0.00979 0.00419 2.06267 R16 2.85675 0.00236 0.00820 -0.00673 0.00147 2.85822 R17 1.82701 0.00166 -0.00198 0.00570 0.00372 1.83073 A1 1.93898 0.00013 -0.00435 -0.01440 -0.01835 1.92063 A2 1.86915 -0.00280 0.00637 -0.01873 -0.01275 1.85640 A3 1.98135 -0.00421 -0.01086 0.00741 -0.00284 1.97851 A4 1.86909 -0.00280 0.00638 -0.01877 -0.01278 1.85631 A5 1.98126 -0.00421 -0.01085 0.00736 -0.00287 1.97839 A6 1.81223 0.01502 0.01511 0.03701 0.05200 1.86423 A7 1.93830 -0.00095 -0.00425 0.00420 -0.00001 1.93829 A8 1.92998 -0.00117 -0.00297 0.00003 -0.00291 1.92707 A9 1.88630 0.00176 0.00374 0.00376 0.00753 1.89382 A10 1.93119 -0.00121 -0.00316 -0.00348 -0.00659 1.92459 A11 1.88577 0.00071 0.00382 -0.00362 0.00024 1.88600 A12 1.89055 0.00104 0.00308 -0.00092 0.00220 1.89274 A13 1.92853 -0.00176 -0.00275 -0.00442 -0.00715 1.92138 A14 1.92852 -0.00176 -0.00275 -0.00443 -0.00716 1.92136 A15 1.88098 0.00261 0.00455 0.00550 0.01007 1.89105 A16 1.93066 -0.00110 -0.00307 -0.00024 -0.00332 1.92734 A17 1.89695 0.00110 0.00210 0.00199 0.00410 1.90105 A18 1.89696 0.00110 0.00210 0.00198 0.00409 1.90105 A19 1.92993 -0.00118 -0.00296 -0.00001 -0.00294 1.92699 A20 1.93830 -0.00095 -0.00425 0.00420 -0.00002 1.93828 A21 1.88637 0.00176 0.00373 0.00378 0.00753 1.89390 A22 1.93118 -0.00121 -0.00316 -0.00348 -0.00659 1.92460 A23 1.89053 0.00104 0.00309 -0.00091 0.00222 1.89275 A24 1.88577 0.00071 0.00382 -0.00362 0.00024 1.88601 A25 1.90782 0.00097 0.00043 0.01340 0.01372 1.92154 A26 1.89685 -0.00057 0.00212 -0.00979 -0.00757 1.88928 A27 1.90777 0.00096 0.00044 0.01335 0.01367 1.92144 A28 1.92004 -0.00059 -0.00144 -0.00932 -0.01074 1.90930 A29 1.91119 -0.00016 -0.00009 0.00192 0.00159 1.91278 A30 1.92002 -0.00059 -0.00144 -0.00932 -0.01074 1.90928 A31 1.89214 0.00598 0.00292 0.02613 0.02904 1.92119 D1 1.05516 0.00090 -0.00123 0.00840 0.00692 1.06208 D2 -1.04065 0.00139 -0.00101 0.01765 0.01645 -1.02420 D3 -3.13640 0.00188 -0.00080 0.02693 0.02600 -3.11040 D4 3.13635 -0.00188 0.00080 -0.02812 -0.02719 3.10915 D5 1.04054 -0.00140 0.00102 -0.01888 -0.01766 1.02287 D6 -1.05522 -0.00091 0.00123 -0.00960 -0.00811 -1.06332 D7 -1.04590 -0.00049 -0.00020 -0.00990 -0.01017 -1.05607 D8 3.14147 0.00000 0.00002 -0.00066 -0.00064 3.14083 D9 1.04572 0.00048 0.00022 0.00863 0.00892 1.05464 D10 1.11611 -0.00368 -0.01088 -0.00356 -0.01531 1.10080 D11 -1.12029 0.00368 0.01092 0.00353 0.01532 -1.10496 D12 3.13956 0.00000 0.00001 0.00003 0.00004 3.13960 D13 1.04012 0.00066 0.00079 -0.00502 -0.00421 1.03591 D14 3.12164 0.00019 0.00277 -0.01442 -0.01167 3.10997 D15 -1.04939 -0.00101 0.00004 -0.03063 -0.03059 -1.07998 D16 3.13896 0.00092 0.00011 0.00008 0.00021 3.13917 D17 -1.06271 0.00046 0.00208 -0.00932 -0.00725 -1.06995 D18 1.04945 -0.00075 -0.00064 -0.02553 -0.02617 1.02328 D19 -1.05148 0.00047 0.00036 -0.00667 -0.00630 -1.05778 D20 1.03004 0.00001 0.00234 -0.01607 -0.01375 1.01629 D21 -3.14099 -0.00119 -0.00039 -0.03228 -0.03267 3.10952 D22 3.14137 0.00000 0.00000 -0.00024 -0.00024 3.14113 D23 1.05316 -0.00048 -0.00095 -0.00505 -0.00600 1.04716 D24 -1.05369 0.00047 0.00096 0.00450 0.00547 -1.04822 D25 -1.05138 0.00002 0.00061 -0.00126 -0.00065 -1.05203 D26 -3.13958 -0.00046 -0.00034 -0.00606 -0.00642 3.13719 D27 1.03675 0.00049 0.00157 0.00348 0.00505 1.04180 D28 1.05093 -0.00002 -0.00061 0.00080 0.00020 1.05113 D29 -1.03728 -0.00049 -0.00156 -0.00401 -0.00556 -1.04284 D30 3.13906 0.00046 0.00036 0.00554 0.00591 -3.13822 D31 -1.04205 -0.00065 -0.00082 0.00601 0.00518 -1.03687 D32 1.04749 0.00101 -0.00007 0.03166 0.03159 1.07908 D33 -3.12352 -0.00019 -0.00280 0.01545 0.01266 -3.11086 D34 1.04952 -0.00047 -0.00038 0.00764 0.00724 1.05676 D35 3.13907 0.00120 0.00036 0.03328 0.03365 -3.11047 D36 -1.03195 -0.00001 -0.00237 0.01707 0.01473 -1.01722 D37 -3.14093 -0.00092 -0.00013 0.00090 0.00076 -3.14017 D38 -1.05138 0.00075 0.00062 0.02655 0.02716 -1.02422 D39 1.06078 -0.00045 -0.00211 0.01034 0.00824 1.06902 Item Value Threshold Converged? Maximum Force 0.015023 0.000450 NO RMS Force 0.002638 0.000300 NO Maximum Displacement 0.114585 0.001800 NO RMS Displacement 0.031883 0.001200 NO Predicted change in Energy=-1.105105D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.250883 1.084180 -1.246236 2 1 0 -0.123187 2.114414 -1.175411 3 1 0 1.346863 1.075887 -1.174863 4 6 0 -1.775128 0.359441 -0.007634 5 1 0 -2.127488 -0.135348 -0.911244 6 1 0 -2.108022 -0.172055 0.885730 7 1 0 -2.119343 1.395530 0.018223 8 6 0 0.246695 1.077693 1.203219 9 1 0 -0.122287 0.556590 2.088074 10 1 0 1.338714 1.067975 1.190317 11 1 0 -0.125561 2.104348 1.190077 12 6 0 0.243030 -1.067685 -0.008037 13 1 0 -0.107002 -1.564981 -0.911182 14 1 0 1.334635 -1.046900 0.016549 15 1 0 -0.146093 -1.558583 0.885835 16 7 0 -0.262678 0.357738 -0.017955 17 8 0 -0.236246 0.393890 -2.356419 18 1 0 0.064034 0.821730 -3.172090 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098329 0.000000 3 H 1.098333 1.799884 0.000000 4 C 2.482761 2.678161 3.409186 0.000000 5 H 2.693718 3.024638 3.688861 1.088800 0.000000 6 H 3.418748 3.662761 4.211844 1.091515 1.797455 7 H 2.704398 2.434378 3.679702 1.092078 1.790967 8 C 2.449467 2.620970 2.620238 2.463700 3.402817 9 H 3.396355 3.616235 3.615913 2.676330 3.673625 10 H 2.668413 2.971340 2.365207 3.410736 4.228369 11 H 2.667972 2.365511 2.969630 2.683335 3.665993 12 C 2.482684 3.409198 2.678587 2.471771 2.702664 13 H 2.694142 3.688906 3.026126 2.702304 2.475119 14 H 2.703820 3.679663 2.434304 3.413063 3.698381 15 H 3.418701 4.211908 3.662762 2.670366 3.030019 16 N 1.516620 2.108335 2.108268 1.512487 2.125704 17 O 1.395099 2.089920 2.089839 2.808227 2.438323 18 H 1.952615 2.385961 2.387291 3.689175 3.290926 6 7 8 9 10 6 H 0.000000 7 H 1.791653 0.000000 8 C 2.684652 2.665215 0.000000 9 H 2.433042 2.996053 1.091176 0.000000 10 H 3.675655 3.665959 1.092139 1.789416 0.000000 11 H 3.033939 2.418850 1.092139 1.789403 1.793926 12 C 2.669910 3.413053 2.463697 2.676828 2.682838 13 H 3.028732 3.698370 3.402869 3.673803 3.665904 14 H 3.656872 4.230299 2.665650 2.997501 2.418768 15 H 2.402421 3.656946 2.684207 2.433085 3.032519 16 N 2.121938 2.127329 1.506340 2.120049 2.128101 17 O 3.786208 3.191906 3.656753 4.448930 3.938810 18 H 4.708646 3.908258 4.386594 5.270137 4.551488 11 12 13 14 15 11 H 0.000000 12 C 3.410738 0.000000 13 H 4.228429 1.088805 0.000000 14 H 3.666020 1.092079 1.790924 0.000000 15 H 3.675602 1.091515 1.797453 1.791657 0.000000 16 N 2.128096 1.512504 2.125779 2.127346 2.121960 17 O 3.938979 2.807277 2.437743 3.189752 3.785828 18 H 4.550776 3.689601 3.292013 3.908148 4.709225 16 17 18 16 N 0.000000 17 O 2.338893 0.000000 18 H 3.204777 0.968780 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 -0.885894 0.830197 -0.000541 2 1 0 -0.844105 1.459014 0.898998 3 1 0 -0.843934 1.457854 -0.900886 4 6 0 0.433665 -0.870298 1.236869 5 1 0 -0.440664 -1.519164 1.239777 6 1 0 1.355225 -1.454194 1.202279 7 1 0 0.429505 -0.221606 2.115399 8 6 0 1.561260 0.936612 -0.001446 9 1 0 2.474903 0.340021 -0.000554 10 1 0 1.519198 1.556898 -0.899356 11 1 0 1.519261 1.559640 0.894567 12 6 0 0.432797 -0.873074 -1.234900 13 1 0 -0.441034 -1.522624 -1.235340 14 1 0 0.427036 -0.226382 -2.114896 15 1 0 1.354846 -1.456188 -1.200140 16 7 0 0.382502 -0.001252 0.000035 17 8 0 -1.955509 -0.065473 -0.000161 18 1 0 -2.794647 0.418656 0.001305 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5725876 2.7205229 2.7107005 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 285.6347312273 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=66092552. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -289.393029928 A.U. after 11 cycles Convg = 0.6112D-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 -0.000563617 -0.000812744 -0.005649759 2 1 0.000605951 -0.000538941 0.000044594 3 1 -0.000707382 0.000393721 0.000045873 4 6 0.000196258 0.000133793 -0.000548498 5 1 -0.000116577 0.000382576 0.000570054 6 1 -0.000288210 0.000662794 -0.001268615 7 1 -0.000189098 -0.001269894 -0.000094644 8 6 0.000488116 0.000688243 -0.000187449 9 1 0.000670877 0.000946930 -0.000459789 10 1 -0.001144203 0.000375427 0.000717341 11 1 0.000732473 -0.000951638 0.000717458 12 6 0.000062812 0.000218724 -0.000547092 13 1 0.000401280 0.000024149 0.000574703 14 1 -0.001135247 -0.000600008 -0.000092436 15 1 0.000717055 -0.000047311 -0.001266826 16 7 -0.000639614 -0.000915384 0.001267826 17 8 0.001298787 0.001859389 0.005156495 18 1 -0.000389661 -0.000549825 0.001020761 ------------------------------------------------------------------- Cartesian Forces: Max 0.005649759 RMS 0.001260357 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005888850 RMS 0.001045298 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -8.33D-04 DEPred=-1.11D-03 R= 7.54D-01 SS= 1.41D+00 RLast= 1.27D-01 DXNew= 8.4853D-01 3.8247D-01 Trust test= 7.54D-01 RLast= 1.27D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00229 0.00230 0.00230 0.00230 0.01295 Eigenvalues --- 0.04739 0.04870 0.05052 0.05557 0.05807 Eigenvalues --- 0.05891 0.05892 0.05900 0.05949 0.05966 Eigenvalues --- 0.06332 0.10812 0.13412 0.14279 0.14472 Eigenvalues --- 0.15493 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16082 0.16395 Eigenvalues --- 0.26551 0.27740 0.28519 0.28607 0.31321 Eigenvalues --- 0.36880 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37294 Eigenvalues --- 0.38511 0.45410 0.55867 RFO step: Lambda=-2.37249746D-04 EMin= 2.29075784D-03 Quartic linear search produced a step of -0.17232. Iteration 1 RMS(Cart)= 0.01092214 RMS(Int)= 0.00005670 Iteration 2 RMS(Cart)= 0.00006659 RMS(Int)= 0.00001283 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001283 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07554 -0.00071 -0.00142 0.00077 -0.00065 2.07489 R2 2.07555 -0.00070 -0.00142 0.00077 -0.00065 2.07490 R3 2.86600 -0.00025 -0.00526 0.00899 0.00373 2.86973 R4 2.63636 -0.00589 0.00224 -0.01523 -0.01299 2.62336 R5 2.05753 -0.00061 -0.00022 -0.00110 -0.00131 2.05622 R6 2.06266 -0.00127 -0.00072 -0.00165 -0.00237 2.06030 R7 2.06373 -0.00115 -0.00080 -0.00123 -0.00204 2.06169 R8 2.85819 0.00039 -0.00025 0.00184 0.00158 2.85977 R9 2.06202 -0.00105 -0.00076 -0.00108 -0.00184 2.06018 R10 2.06384 -0.00116 -0.00076 -0.00132 -0.00209 2.06176 R11 2.06384 -0.00115 -0.00076 -0.00132 -0.00208 2.06176 R12 2.84657 0.00140 0.00060 0.00320 0.00380 2.85037 R13 2.05754 -0.00061 -0.00022 -0.00111 -0.00133 2.05622 R14 2.06373 -0.00115 -0.00080 -0.00124 -0.00204 2.06169 R15 2.06267 -0.00127 -0.00072 -0.00164 -0.00237 2.06030 R16 2.85822 0.00039 -0.00025 0.00184 0.00158 2.85980 R17 1.83073 -0.00122 -0.00064 -0.00068 -0.00132 1.82941 A1 1.92063 -0.00067 0.00316 -0.00539 -0.00219 1.91844 A2 1.85640 0.00126 0.00220 0.00057 0.00282 1.85922 A3 1.97851 0.00137 0.00049 0.00283 0.00333 1.98185 A4 1.85631 0.00126 0.00220 0.00063 0.00289 1.85920 A5 1.97839 0.00138 0.00049 0.00295 0.00346 1.98185 A6 1.86423 -0.00473 -0.00896 -0.00170 -0.01063 1.85360 A7 1.93829 -0.00054 0.00000 -0.00317 -0.00317 1.93512 A8 1.92707 -0.00051 0.00050 -0.00431 -0.00381 1.92326 A9 1.89382 0.00017 -0.00130 0.00283 0.00153 1.89536 A10 1.92459 -0.00062 0.00114 -0.00423 -0.00311 1.92148 A11 1.88600 0.00091 -0.00004 0.00518 0.00513 1.89114 A12 1.89274 0.00066 -0.00038 0.00423 0.00384 1.89659 A13 1.92138 -0.00076 0.00123 -0.00629 -0.00507 1.91631 A14 1.92136 -0.00076 0.00123 -0.00630 -0.00507 1.91629 A15 1.89105 0.00064 -0.00173 0.00622 0.00448 1.89552 A16 1.92734 -0.00080 0.00057 -0.00475 -0.00419 1.92314 A17 1.90105 0.00088 -0.00071 0.00581 0.00509 1.90614 A18 1.90105 0.00088 -0.00070 0.00580 0.00508 1.90613 A19 1.92699 -0.00051 0.00051 -0.00430 -0.00379 1.92320 A20 1.93828 -0.00054 0.00000 -0.00315 -0.00315 1.93513 A21 1.89390 0.00017 -0.00130 0.00282 0.00152 1.89542 A22 1.92460 -0.00061 0.00113 -0.00422 -0.00310 1.92150 A23 1.89275 0.00066 -0.00038 0.00423 0.00384 1.89658 A24 1.88601 0.00091 -0.00004 0.00515 0.00510 1.89111 A25 1.92154 -0.00059 -0.00236 -0.00511 -0.00750 1.91405 A26 1.88928 0.00037 0.00130 0.00209 0.00341 1.89269 A27 1.92144 -0.00058 -0.00236 -0.00504 -0.00742 1.91402 A28 1.90930 0.00038 0.00185 0.00480 0.00665 1.91595 A29 1.91278 0.00005 -0.00027 -0.00136 -0.00168 1.91110 A30 1.90928 0.00038 0.00185 0.00480 0.00665 1.91593 A31 1.92119 0.00002 -0.00501 0.00890 0.00389 1.92508 D1 1.06208 0.00012 -0.00119 0.00796 0.00678 1.06886 D2 -1.02420 -0.00022 -0.00283 0.00385 0.00103 -1.02317 D3 -3.11040 -0.00056 -0.00448 -0.00029 -0.00476 -3.11516 D4 3.10915 0.00056 0.00469 0.00235 0.00702 3.11618 D5 1.02287 0.00022 0.00304 -0.00176 0.00128 1.02415 D6 -1.06332 -0.00012 0.00140 -0.00590 -0.00451 -1.06783 D7 -1.05607 0.00035 0.00175 0.00524 0.00699 -1.04908 D8 3.14083 0.00001 0.00011 0.00114 0.00125 -3.14111 D9 1.05464 -0.00034 -0.00154 -0.00301 -0.00454 1.05009 D10 1.10080 0.00071 0.00264 -0.00134 0.00133 1.10213 D11 -1.10496 -0.00071 -0.00264 0.00119 -0.00148 -1.10644 D12 3.13960 -0.00001 -0.00001 -0.00014 -0.00015 3.13945 D13 1.03591 -0.00052 0.00073 -0.00167 -0.00094 1.03496 D14 3.10997 -0.00019 0.00201 0.00074 0.00275 3.11272 D15 -1.07998 0.00054 0.00527 0.00873 0.01400 -1.06599 D16 3.13917 -0.00054 -0.00004 -0.00084 -0.00088 3.13829 D17 -1.06995 -0.00021 0.00125 0.00157 0.00282 -1.06714 D18 1.02328 0.00052 0.00451 0.00956 0.01406 1.03735 D19 -1.05778 -0.00039 0.00109 -0.00058 0.00052 -1.05726 D20 1.01629 -0.00006 0.00237 0.00184 0.00421 1.02050 D21 3.10952 0.00067 0.00563 0.00983 0.01546 3.12498 D22 3.14113 0.00000 0.00004 0.00020 0.00024 3.14137 D23 1.04716 0.00027 0.00103 0.00234 0.00338 1.05053 D24 -1.04822 -0.00026 -0.00094 -0.00185 -0.00280 -1.05102 D25 -1.05203 -0.00004 0.00011 -0.00039 -0.00028 -1.05231 D26 3.13719 0.00023 0.00111 0.00175 0.00286 3.14004 D27 1.04180 -0.00030 -0.00087 -0.00244 -0.00332 1.03848 D28 1.05113 0.00004 -0.00003 0.00080 0.00077 1.05190 D29 -1.04284 0.00031 0.00096 0.00294 0.00390 -1.03894 D30 -3.13822 -0.00022 -0.00102 -0.00125 -0.00227 -3.14050 D31 -1.03687 0.00052 -0.00089 0.00121 0.00031 -1.03656 D32 1.07908 -0.00055 -0.00544 -0.00924 -0.01468 1.06440 D33 -3.11086 0.00019 -0.00218 -0.00124 -0.00342 -3.11429 D34 1.05676 0.00039 -0.00125 0.00012 -0.00114 1.05562 D35 -3.11047 -0.00067 -0.00580 -0.01033 -0.01613 -3.12660 D36 -1.01722 0.00006 -0.00254 -0.00234 -0.00488 -1.02210 D37 -3.14017 0.00054 -0.00013 0.00038 0.00025 -3.13993 D38 -1.02422 -0.00052 -0.00468 -0.01007 -0.01474 -1.03896 D39 1.06902 0.00021 -0.00142 -0.00208 -0.00349 1.06553 Item Value Threshold Converged? Maximum Force 0.005889 0.000450 NO RMS Force 0.001045 0.000300 NO Maximum Displacement 0.034843 0.001800 NO RMS Displacement 0.010932 0.001200 NO Predicted change in Energy=-1.479504D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.251910 1.085130 -1.244818 2 1 0 -0.119727 2.116140 -1.177949 3 1 0 1.347859 1.077494 -1.178333 4 6 0 -1.773935 0.360799 -0.014189 5 1 0 -2.120100 -0.136673 -0.917884 6 1 0 -2.118286 -0.166539 0.875760 7 1 0 -2.122905 1.394323 0.004029 8 6 0 0.248625 1.080743 1.210896 9 1 0 -0.118053 0.562684 2.097293 10 1 0 1.339612 1.073692 1.203616 11 1 0 -0.121329 2.107114 1.203277 12 6 0 0.244192 -1.066205 -0.014042 13 1 0 -0.110653 -1.559001 -0.916928 14 1 0 1.334955 -1.050667 0.002607 15 1 0 -0.136934 -1.566088 0.876764 16 7 0 -0.260611 0.360461 -0.012623 17 8 0 -0.242346 0.387165 -2.338309 18 1 0 0.049544 0.803292 -3.162216 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097984 0.000000 3 H 1.097991 1.797942 0.000000 4 C 2.478538 2.678052 3.408003 0.000000 5 H 2.688144 3.023954 3.683582 1.088106 0.000000 6 H 3.417799 3.663684 4.216761 1.090262 1.793893 7 H 2.700919 2.435327 3.680294 1.091001 1.787143 8 C 2.455720 2.629508 2.629970 2.471822 3.409497 9 H 3.402870 3.624974 3.625418 2.690922 3.686270 10 H 2.679189 2.981312 2.381966 3.418397 4.235016 11 H 2.678979 2.381244 2.981728 2.694985 3.678178 12 C 2.478530 3.407996 2.677517 2.471675 2.696449 13 H 2.688938 3.684410 3.024350 2.695752 2.461888 14 H 2.700127 3.679467 2.433897 3.414340 3.690541 15 H 3.417787 4.216746 3.662862 2.680759 3.032646 16 N 1.518593 2.111928 2.111917 1.513325 2.127050 17 O 1.388225 2.085864 2.085870 2.783522 2.412047 18 H 1.948538 2.385275 2.386755 3.664826 3.260048 6 7 8 9 10 6 H 0.000000 7 H 1.787799 0.000000 8 C 2.696349 2.679369 0.000000 9 H 2.454555 3.015428 1.090200 0.000000 10 H 3.688187 3.678429 1.091034 1.784538 0.000000 11 H 3.043781 2.439790 1.091037 1.784528 1.789500 12 C 2.680008 3.414333 2.471816 2.691140 2.694771 13 H 3.030391 3.690452 3.409540 3.686072 3.678457 14 H 3.670006 4.234946 2.680108 3.016926 2.440357 15 H 2.425798 3.670120 2.695555 2.453919 3.042279 16 N 2.125537 2.130090 1.508352 2.124373 2.132756 17 O 3.762443 3.168188 3.649515 4.440813 3.939435 18 H 4.684581 3.885095 4.386425 5.267676 4.560469 11 12 13 14 15 11 H 0.000000 12 C 3.418395 0.000000 13 H 4.235066 1.088103 0.000000 14 H 3.678852 1.091001 1.787101 0.000000 15 H 3.687719 1.090264 1.793899 1.787810 0.000000 16 N 2.132747 1.513342 2.127108 2.130105 2.125535 17 O 3.938998 2.784102 2.413550 3.167827 3.763377 18 H 4.559241 3.666593 3.263036 3.886585 4.686373 16 17 18 16 N 0.000000 17 O 2.325911 0.000000 18 H 3.195658 0.968082 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 -0.877768 0.841555 -0.001646 2 1 0 -0.833324 1.472001 0.896202 3 1 0 -0.833062 1.468787 -0.901738 4 6 0 0.413647 -0.873387 1.237051 5 1 0 -0.468159 -1.510864 1.233046 6 1 0 1.325202 -1.471090 1.214885 7 1 0 0.408943 -0.229548 2.117806 8 6 0 1.576618 0.922503 -0.000762 9 1 0 2.484802 0.319396 0.000667 10 1 0 1.547686 1.544759 -0.896482 11 1 0 1.546720 1.547507 0.893016 12 6 0 0.414646 -0.876743 -1.234622 13 1 0 -0.466314 -1.515370 -1.228837 14 1 0 0.408980 -0.235324 -2.117136 15 1 0 1.327000 -1.473169 -1.210911 16 7 0 0.384900 -0.002123 0.000028 17 8 0 -1.940484 -0.051641 -0.000202 18 1 0 -2.781768 0.427340 0.000776 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5680694 2.7335951 2.7229375 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 285.8831948984 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=66092552. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -289.393186403 A.U. after 10 cycles Convg = 0.6152D-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 0.000094824 0.000158172 -0.001681396 2 1 0.000282253 -0.000240591 0.000313737 3 1 -0.000322816 0.000185541 0.000317663 4 6 0.000066531 0.000152632 0.000125472 5 1 0.000159522 0.000139653 0.000224133 6 1 0.000117957 0.000107498 -0.000306619 7 1 0.000155226 -0.000327329 0.000052948 8 6 -0.000066393 -0.000097956 -0.000298686 9 1 0.000029185 0.000040173 -0.000321682 10 1 -0.000361691 -0.000082619 -0.000143709 11 1 0.000045301 -0.000371570 -0.000142555 12 6 0.000120109 0.000123626 0.000121639 13 1 0.000076208 0.000197627 0.000212964 14 1 -0.000360873 0.000036953 0.000060310 15 1 0.000058075 0.000141093 -0.000313494 16 7 -0.000195628 -0.000277440 0.001079266 17 8 0.000357364 0.000477821 0.000303057 18 1 -0.000255156 -0.000363283 0.000396952 ------------------------------------------------------------------- Cartesian Forces: Max 0.001681396 RMS 0.000353050 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001100142 RMS 0.000240072 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 Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.56D-04 DEPred=-1.48D-04 R= 1.06D+00 SS= 1.41D+00 RLast= 5.11D-02 DXNew= 8.4853D-01 1.5318D-01 Trust test= 1.06D+00 RLast= 5.11D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00229 0.00230 0.00230 0.00230 0.01295 Eigenvalues --- 0.04703 0.04841 0.05010 0.05616 0.05749 Eigenvalues --- 0.05843 0.05864 0.05873 0.05902 0.05909 Eigenvalues --- 0.06261 0.10435 0.13365 0.14289 0.14470 Eigenvalues --- 0.15244 0.15978 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16062 0.17397 Eigenvalues --- 0.24965 0.27648 0.28519 0.28891 0.33638 Eigenvalues --- 0.36908 0.37192 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37262 Eigenvalues --- 0.37705 0.43253 0.55412 RFO step: Lambda=-2.84246005D-05 EMin= 2.28643897D-03 Quartic linear search produced a step of 0.04029. Iteration 1 RMS(Cart)= 0.00689542 RMS(Int)= 0.00003884 Iteration 2 RMS(Cart)= 0.00004000 RMS(Int)= 0.00000159 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000159 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07489 -0.00030 -0.00003 -0.00060 -0.00062 2.07427 R2 2.07490 -0.00030 -0.00003 -0.00060 -0.00063 2.07427 R3 2.86973 0.00044 0.00015 0.00284 0.00299 2.87272 R4 2.62336 -0.00065 -0.00052 -0.00265 -0.00317 2.62019 R5 2.05622 -0.00030 -0.00005 -0.00086 -0.00091 2.05531 R6 2.06030 -0.00034 -0.00010 -0.00092 -0.00101 2.05929 R7 2.06169 -0.00036 -0.00008 -0.00094 -0.00102 2.06067 R8 2.85977 -0.00050 0.00006 -0.00172 -0.00165 2.85811 R9 2.06018 -0.00029 -0.00007 -0.00074 -0.00081 2.05937 R10 2.06176 -0.00036 -0.00008 -0.00096 -0.00104 2.06072 R11 2.06176 -0.00037 -0.00008 -0.00097 -0.00105 2.06071 R12 2.85037 -0.00110 0.00015 -0.00402 -0.00386 2.84651 R13 2.05622 -0.00029 -0.00005 -0.00083 -0.00088 2.05533 R14 2.06169 -0.00036 -0.00008 -0.00094 -0.00102 2.06067 R15 2.06030 -0.00034 -0.00010 -0.00092 -0.00102 2.05928 R16 2.85980 -0.00051 0.00006 -0.00174 -0.00168 2.85812 R17 1.82941 -0.00057 -0.00005 -0.00100 -0.00106 1.82835 A1 1.91844 -0.00013 -0.00009 -0.00232 -0.00242 1.91603 A2 1.85922 -0.00006 0.00011 -0.00186 -0.00174 1.85748 A3 1.98185 0.00039 0.00013 0.00344 0.00357 1.98542 A4 1.85920 -0.00007 0.00012 -0.00199 -0.00187 1.85733 A5 1.98185 0.00038 0.00014 0.00324 0.00338 1.98523 A6 1.85360 -0.00057 -0.00043 -0.00120 -0.00162 1.85198 A7 1.93512 0.00003 -0.00013 -0.00014 -0.00027 1.93485 A8 1.92326 0.00007 -0.00015 0.00022 0.00007 1.92333 A9 1.89536 -0.00010 0.00006 -0.00035 -0.00029 1.89506 A10 1.92148 0.00003 -0.00013 -0.00005 -0.00017 1.92131 A11 1.89114 0.00001 0.00021 0.00026 0.00046 1.89160 A12 1.89659 -0.00004 0.00015 0.00006 0.00021 1.89680 A13 1.91631 0.00016 -0.00020 0.00062 0.00041 1.91672 A14 1.91629 0.00016 -0.00020 0.00062 0.00042 1.91671 A15 1.89552 -0.00015 0.00018 -0.00042 -0.00024 1.89528 A16 1.92314 0.00017 -0.00017 0.00081 0.00064 1.92378 A17 1.90614 -0.00018 0.00021 -0.00084 -0.00064 1.90551 A18 1.90613 -0.00018 0.00020 -0.00082 -0.00062 1.90551 A19 1.92320 0.00007 -0.00015 0.00024 0.00008 1.92328 A20 1.93513 0.00002 -0.00013 -0.00016 -0.00028 1.93484 A21 1.89542 -0.00010 0.00006 -0.00042 -0.00036 1.89506 A22 1.92150 0.00003 -0.00012 -0.00004 -0.00017 1.92133 A23 1.89658 -0.00004 0.00015 0.00007 0.00022 1.89680 A24 1.89111 0.00002 0.00021 0.00032 0.00052 1.89163 A25 1.91405 -0.00002 -0.00030 0.00008 -0.00022 1.91382 A26 1.89269 0.00004 0.00014 0.00015 0.00029 1.89298 A27 1.91402 -0.00003 -0.00030 -0.00005 -0.00035 1.91367 A28 1.91595 -0.00003 0.00027 -0.00034 -0.00007 1.91589 A29 1.91110 0.00006 -0.00007 0.00048 0.00041 1.91152 A30 1.91593 -0.00003 0.00027 -0.00033 -0.00006 1.91587 A31 1.92508 0.00030 0.00016 0.00314 0.00330 1.92837 D1 1.06886 0.00008 0.00027 -0.00021 0.00006 1.06892 D2 -1.02317 0.00011 0.00004 0.00006 0.00010 -1.02307 D3 -3.11516 0.00013 -0.00019 0.00040 0.00021 -3.11495 D4 3.11618 -0.00013 0.00028 -0.00475 -0.00447 3.11171 D5 1.02415 -0.00011 0.00005 -0.00448 -0.00443 1.01972 D6 -1.06783 -0.00009 -0.00018 -0.00414 -0.00432 -1.07215 D7 -1.04908 -0.00003 0.00028 -0.00263 -0.00235 -1.05143 D8 -3.14111 -0.00001 0.00005 -0.00236 -0.00231 3.13977 D9 1.05009 0.00001 -0.00018 -0.00202 -0.00220 1.04789 D10 1.10213 0.00024 0.00005 0.00124 0.00130 1.10342 D11 -1.10644 -0.00024 -0.00006 -0.00132 -0.00139 -1.10783 D12 3.13945 0.00000 -0.00001 0.00009 0.00008 3.13953 D13 1.03496 -0.00003 -0.00004 -0.01256 -0.01259 1.02237 D14 3.11272 -0.00001 0.00011 -0.01253 -0.01242 3.10030 D15 -1.06599 -0.00002 0.00056 -0.01284 -0.01228 -1.07826 D16 3.13829 -0.00005 -0.00004 -0.01278 -0.01281 3.12548 D17 -1.06714 -0.00003 0.00011 -0.01275 -0.01264 -1.07978 D18 1.03735 -0.00004 0.00057 -0.01306 -0.01250 1.02485 D19 -1.05726 -0.00004 0.00002 -0.01265 -0.01263 -1.06989 D20 1.02050 -0.00001 0.00017 -0.01263 -0.01246 1.00804 D21 3.12498 -0.00003 0.00062 -0.01294 -0.01231 3.11266 D22 3.14137 0.00000 0.00001 0.00011 0.00012 3.14149 D23 1.05053 0.00002 0.00014 0.00012 0.00025 1.05079 D24 -1.05102 -0.00002 -0.00011 -0.00006 -0.00017 -1.05120 D25 -1.05231 0.00001 -0.00001 0.00011 0.00010 -1.05221 D26 3.14004 0.00002 0.00012 0.00012 0.00024 3.14028 D27 1.03848 -0.00002 -0.00013 -0.00006 -0.00019 1.03829 D28 1.05190 0.00000 0.00003 0.00008 0.00011 1.05201 D29 -1.03894 0.00001 0.00016 0.00009 0.00025 -1.03869 D30 -3.14050 -0.00002 -0.00009 -0.00009 -0.00018 -3.14067 D31 -1.03656 0.00003 0.00001 0.01418 0.01420 -1.02236 D32 1.06440 0.00003 -0.00059 0.01455 0.01396 1.07836 D33 -3.11429 0.00001 -0.00014 0.01423 0.01410 -3.10019 D34 1.05562 0.00004 -0.00005 0.01426 0.01422 1.06984 D35 -3.12660 0.00004 -0.00065 0.01463 0.01398 -3.11262 D36 -1.02210 0.00002 -0.00020 0.01431 0.01412 -1.00799 D37 -3.13993 0.00006 0.00001 0.01443 0.01444 -3.12549 D38 -1.03896 0.00005 -0.00059 0.01480 0.01420 -1.02476 D39 1.06553 0.00003 -0.00014 0.01448 0.01434 1.07987 Item Value Threshold Converged? Maximum Force 0.001100 0.000450 NO RMS Force 0.000240 0.000300 YES Maximum Displacement 0.027054 0.001800 NO RMS Displacement 0.006895 0.001200 NO Predicted change in Energy=-1.470139D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.251242 1.085009 -1.246891 2 1 0 -0.120822 2.115442 -1.178918 3 1 0 1.346697 1.080281 -1.177534 4 6 0 -1.773013 0.361658 -0.012302 5 1 0 -2.119710 -0.124993 -0.921092 6 1 0 -2.117010 -0.175751 0.871079 7 1 0 -2.121700 1.394413 0.018291 8 6 0 0.249245 1.080978 1.208709 9 1 0 -0.116565 0.563586 2.095326 10 1 0 1.339666 1.073484 1.199762 11 1 0 -0.120780 2.106727 1.200171 12 6 0 0.244092 -1.064916 -0.013127 13 1 0 -0.099658 -1.553565 -0.921976 14 1 0 1.334031 -1.049616 0.016924 15 1 0 -0.147578 -1.568707 0.870215 16 7 0 -0.260564 0.360859 -0.012146 17 8 0 -0.242243 0.383695 -2.336449 18 1 0 0.046489 0.795280 -3.163088 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097654 0.000000 3 H 1.097659 1.795877 0.000000 4 C 2.478922 2.677030 3.406872 0.000000 5 H 2.681728 3.013565 3.678916 1.087625 0.000000 6 H 3.418177 3.665627 4.215650 1.089727 1.792892 7 H 2.706893 2.440636 3.682181 1.090460 1.786348 8 C 2.455604 2.628275 2.626511 2.469376 3.406225 9 H 3.402583 3.623389 3.622115 2.688250 3.685853 10 H 2.677856 2.979400 2.377316 3.415343 4.231035 11 H 2.677764 2.379105 2.976670 2.691697 3.670975 12 C 2.478791 3.406892 2.678330 2.470593 2.701004 13 H 2.681561 3.678054 3.015692 2.701056 2.474152 14 H 2.706710 3.682965 2.441997 3.412663 3.696367 15 H 3.418099 4.215758 3.666507 2.673422 3.030247 16 N 1.520176 2.111741 2.111631 1.512449 2.125714 17 O 1.386545 2.086522 2.086395 2.783057 2.405594 18 H 1.948763 2.389090 2.390437 3.664161 3.250518 6 7 8 9 10 6 H 0.000000 7 H 1.786809 0.000000 8 C 2.700468 2.671464 0.000000 9 H 2.459102 3.004150 1.089771 0.000000 10 H 3.690154 3.671502 1.090484 1.783995 0.000000 11 H 3.050073 2.430620 1.090482 1.783985 1.788992 12 C 2.673432 3.412662 2.469367 2.688431 2.691493 13 H 3.030368 3.696394 3.406225 3.686017 3.670806 14 H 3.660998 4.232654 2.671431 3.004397 2.430369 15 H 2.412259 3.661013 2.700533 2.459376 3.049864 16 N 2.124719 2.129082 1.506308 2.122091 2.130092 17 O 3.757123 3.177848 3.646356 4.437205 3.934849 18 H 4.679545 3.896304 4.385812 5.266041 4.558966 11 12 13 14 15 11 H 0.000000 12 C 3.415339 0.000000 13 H 4.231039 1.087635 0.000000 14 H 3.671382 1.090460 1.786326 0.000000 15 H 3.690312 1.089726 1.792896 1.786820 0.000000 16 N 2.130095 1.512453 2.125724 2.129088 2.124747 17 O 3.935896 2.780795 2.402923 3.174489 3.755467 18 H 4.559156 3.663555 3.249772 3.895367 4.679063 16 17 18 16 N 0.000000 17 O 2.324488 0.000000 18 H 3.195535 0.967523 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 -0.879444 0.841683 0.000973 2 1 0 -0.832568 1.470276 0.899593 3 1 0 -0.832421 1.472220 -0.896283 4 6 0 0.415973 -0.873827 1.235465 5 1 0 -0.471636 -1.502373 1.238210 6 1 0 1.320823 -1.480339 1.205535 7 1 0 0.424948 -0.231144 2.116363 8 6 0 1.574843 0.922054 -0.001323 9 1 0 2.482816 0.319405 -0.001890 10 1 0 1.543789 1.544725 -0.896014 11 1 0 1.545343 1.545358 0.892977 12 6 0 0.413554 -0.874306 -1.235126 13 1 0 -0.474119 -1.502784 -1.235941 14 1 0 0.420849 -0.231965 -2.116289 15 1 0 1.318404 -1.480888 -1.206722 16 7 0 0.385192 -0.001899 0.000032 17 8 0 -1.938736 -0.052971 -0.000231 18 1 0 -2.782244 0.420937 0.002152 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5729341 2.7365593 2.7261673 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 286.0365676198 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=66092552. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -289.393199157 A.U. after 9 cycles Convg = 0.9607D-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 0.000136758 0.000153136 -0.000160855 2 1 -0.000019914 -0.000051345 0.000017452 3 1 -0.000035996 -0.000033643 0.000014174 4 6 0.000003090 0.000101306 -0.000052011 5 1 0.000010275 -0.000089306 -0.000024238 6 1 0.000005898 -0.000011845 0.000016908 7 1 0.000039629 0.000024806 0.000007142 8 6 0.000010861 0.000022589 -0.000028783 9 1 -0.000016829 -0.000022038 0.000012002 10 1 0.000009175 0.000010496 0.000010613 11 1 0.000005150 0.000018714 0.000006940 12 6 0.000096124 0.000007389 -0.000051998 13 1 -0.000078552 -0.000018602 -0.000002624 14 1 0.000010545 0.000047392 0.000002293 15 1 -0.000012589 0.000013023 0.000026505 16 7 -0.000128305 -0.000183440 0.000344290 17 8 -0.000016710 0.000028435 -0.000174006 18 1 -0.000018609 -0.000017068 0.000036195 ------------------------------------------------------------------- Cartesian Forces: Max 0.000344290 RMS 0.000077617 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000271338 RMS 0.000045521 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= -1.28D-05 DEPred=-1.47D-05 R= 8.68D-01 SS= 1.41D+00 RLast= 5.83D-02 DXNew= 8.4853D-01 1.7490D-01 Trust test= 8.68D-01 RLast= 5.83D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00228 0.00230 0.00230 0.00281 0.01295 Eigenvalues --- 0.04662 0.04838 0.04871 0.05625 0.05751 Eigenvalues --- 0.05847 0.05874 0.05874 0.05899 0.05912 Eigenvalues --- 0.06258 0.10041 0.13354 0.14292 0.14430 Eigenvalues --- 0.15228 0.15973 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16034 0.16218 0.17453 Eigenvalues --- 0.23561 0.27398 0.28519 0.28920 0.34377 Eigenvalues --- 0.36726 0.37215 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37236 0.37309 Eigenvalues --- 0.37598 0.44644 0.55269 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-4.07023198D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.89486 0.10514 Iteration 1 RMS(Cart)= 0.00290141 RMS(Int)= 0.00000529 Iteration 2 RMS(Cart)= 0.00000577 RMS(Int)= 0.00000013 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.07427 -0.00004 0.00007 -0.00018 -0.00011 2.07416 R2 2.07427 -0.00003 0.00007 -0.00016 -0.00010 2.07418 R3 2.87272 0.00027 -0.00031 0.00130 0.00099 2.87371 R4 2.62019 0.00011 0.00033 -0.00049 -0.00016 2.62003 R5 2.05531 0.00006 0.00010 0.00000 0.00009 2.05541 R6 2.05929 0.00002 0.00011 -0.00013 -0.00003 2.05926 R7 2.06067 0.00001 0.00011 -0.00014 -0.00004 2.06064 R8 2.85811 -0.00006 0.00017 -0.00048 -0.00031 2.85781 R9 2.05937 0.00003 0.00009 -0.00007 0.00002 2.05939 R10 2.06072 0.00001 0.00011 -0.00015 -0.00004 2.06067 R11 2.06071 0.00001 0.00011 -0.00014 -0.00003 2.06068 R12 2.84651 0.00002 0.00041 -0.00058 -0.00017 2.84633 R13 2.05533 0.00004 0.00009 -0.00005 0.00004 2.05538 R14 2.06067 0.00001 0.00011 -0.00014 -0.00004 2.06063 R15 2.05928 0.00002 0.00011 -0.00013 -0.00002 2.05926 R16 2.85812 -0.00004 0.00018 -0.00043 -0.00026 2.85787 R17 1.82835 -0.00004 0.00011 -0.00025 -0.00014 1.82821 A1 1.91603 0.00004 0.00025 -0.00021 0.00005 1.91607 A2 1.85748 -0.00008 0.00018 -0.00079 -0.00060 1.85687 A3 1.98542 -0.00005 -0.00038 0.00043 0.00006 1.98548 A4 1.85733 -0.00006 0.00020 -0.00056 -0.00036 1.85696 A5 1.98523 -0.00003 -0.00036 0.00080 0.00044 1.98567 A6 1.85198 0.00018 0.00017 0.00015 0.00032 1.85230 A7 1.93485 0.00000 0.00003 -0.00019 -0.00016 1.93469 A8 1.92333 0.00006 -0.00001 0.00046 0.00045 1.92378 A9 1.89506 -0.00003 0.00003 -0.00024 -0.00021 1.89485 A10 1.92131 0.00003 0.00002 0.00011 0.00013 1.92144 A11 1.89160 -0.00001 -0.00005 0.00001 -0.00004 1.89156 A12 1.89680 -0.00005 -0.00002 -0.00015 -0.00018 1.89662 A13 1.91672 0.00000 -0.00004 0.00001 -0.00003 1.91669 A14 1.91671 0.00000 -0.00004 0.00002 -0.00003 1.91668 A15 1.89528 -0.00003 0.00003 -0.00022 -0.00020 1.89508 A16 1.92378 -0.00002 -0.00007 0.00002 -0.00004 1.92374 A17 1.90551 0.00002 0.00007 0.00010 0.00016 1.90567 A18 1.90551 0.00002 0.00006 0.00007 0.00013 1.90565 A19 1.92328 0.00005 -0.00001 0.00046 0.00045 1.92373 A20 1.93484 0.00001 0.00003 -0.00015 -0.00012 1.93472 A21 1.89506 -0.00002 0.00004 -0.00013 -0.00010 1.89497 A22 1.92133 0.00003 0.00002 0.00010 0.00012 1.92145 A23 1.89680 -0.00005 -0.00002 -0.00018 -0.00020 1.89660 A24 1.89163 -0.00003 -0.00005 -0.00011 -0.00016 1.89147 A25 1.91382 -0.00003 0.00002 -0.00049 -0.00046 1.91336 A26 1.89298 0.00000 -0.00003 -0.00003 -0.00006 1.89292 A27 1.91367 0.00000 0.00004 -0.00022 -0.00018 1.91349 A28 1.91589 0.00001 0.00001 0.00021 0.00021 1.91610 A29 1.91152 0.00002 -0.00004 0.00032 0.00028 1.91180 A30 1.91587 -0.00001 0.00001 0.00019 0.00020 1.91607 A31 1.92837 0.00000 -0.00035 0.00055 0.00020 1.92857 D1 1.06892 0.00001 -0.00001 0.00388 0.00387 1.07279 D2 -1.02307 0.00001 -0.00001 0.00393 0.00392 -1.01915 D3 -3.11495 0.00002 -0.00002 0.00384 0.00382 -3.11113 D4 3.11171 -0.00001 0.00047 0.00299 0.00346 3.11517 D5 1.01972 -0.00001 0.00047 0.00304 0.00351 1.02323 D6 -1.07215 0.00000 0.00045 0.00295 0.00341 -1.06875 D7 -1.05143 0.00002 0.00025 0.00370 0.00395 -1.04748 D8 3.13977 0.00002 0.00024 0.00375 0.00400 -3.13942 D9 1.04789 0.00003 0.00023 0.00366 0.00390 1.05179 D10 1.10342 0.00000 -0.00014 0.00026 0.00012 1.10355 D11 -1.10783 0.00001 0.00015 -0.00053 -0.00038 -1.10821 D12 3.13953 -0.00001 -0.00001 -0.00037 -0.00038 3.13915 D13 1.02237 0.00003 0.00132 0.00285 0.00418 1.02655 D14 3.10030 0.00002 0.00131 0.00265 0.00395 3.10425 D15 -1.07826 0.00003 0.00129 0.00322 0.00451 -1.07375 D16 3.12548 0.00001 0.00135 0.00249 0.00383 3.12932 D17 -1.07978 0.00000 0.00133 0.00228 0.00361 -1.07616 D18 1.02485 0.00001 0.00131 0.00285 0.00417 1.02902 D19 -1.06989 0.00001 0.00133 0.00253 0.00386 -1.06603 D20 1.00804 0.00000 0.00131 0.00233 0.00364 1.01168 D21 3.11266 0.00001 0.00129 0.00290 0.00419 3.11686 D22 3.14149 -0.00001 -0.00001 -0.00040 -0.00041 3.14108 D23 1.05079 0.00002 -0.00003 0.00009 0.00006 1.05085 D24 -1.05120 -0.00001 0.00002 -0.00056 -0.00054 -1.05174 D25 -1.05221 -0.00001 -0.00001 -0.00045 -0.00046 -1.05267 D26 3.14028 0.00002 -0.00002 0.00003 0.00001 3.14028 D27 1.03829 -0.00001 0.00002 -0.00062 -0.00060 1.03769 D28 1.05201 -0.00001 -0.00001 -0.00032 -0.00034 1.05167 D29 -1.03869 0.00002 -0.00003 0.00016 0.00013 -1.03855 D30 -3.14067 -0.00001 0.00002 -0.00049 -0.00047 -3.14115 D31 -1.02236 -0.00002 -0.00149 -0.00381 -0.00530 -1.02766 D32 1.07836 -0.00004 -0.00147 -0.00434 -0.00580 1.07256 D33 -3.10019 -0.00002 -0.00148 -0.00376 -0.00524 -3.10543 D34 1.06984 0.00000 -0.00149 -0.00344 -0.00493 1.06491 D35 -3.11262 -0.00002 -0.00147 -0.00397 -0.00544 -3.11806 D36 -1.00799 0.00000 -0.00148 -0.00339 -0.00487 -1.01286 D37 -3.12549 0.00000 -0.00152 -0.00348 -0.00500 -3.13048 D38 -1.02476 -0.00003 -0.00149 -0.00401 -0.00550 -1.03026 D39 1.07987 0.00000 -0.00151 -0.00343 -0.00494 1.07494 Item Value Threshold Converged? Maximum Force 0.000271 0.000450 YES RMS Force 0.000046 0.000300 YES Maximum Displacement 0.010513 0.001800 NO RMS Displacement 0.002902 0.001200 NO Predicted change in Energy=-1.088180D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.252069 1.084861 -1.246763 2 1 0 -0.117219 2.116075 -1.176470 3 1 0 1.347507 1.077069 -1.178242 4 6 0 -1.772721 0.361152 -0.013480 5 1 0 -2.118317 -0.129411 -0.920645 6 1 0 -2.117517 -0.172826 0.871653 7 1 0 -2.121276 1.394053 0.012728 8 6 0 0.248429 1.080776 1.209136 9 1 0 -0.118176 0.563475 2.095489 10 1 0 1.338835 1.073290 1.201207 11 1 0 -0.121545 2.106523 1.200213 12 6 0 0.244619 -1.065092 -0.012726 13 1 0 -0.103113 -1.555280 -0.919257 14 1 0 1.334646 -1.049189 0.012782 15 1 0 -0.143251 -1.567469 0.873082 16 7 0 -0.260437 0.360399 -0.011846 17 8 0 -0.244667 0.386713 -2.336771 18 1 0 0.043952 0.798744 -3.163138 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097596 0.000000 3 H 1.097607 1.795817 0.000000 4 C 2.478813 2.678244 3.406616 0.000000 5 H 2.683195 3.018616 3.678843 1.087675 0.000000 6 H 3.418244 3.665387 4.215530 1.089714 1.792824 7 H 2.704567 2.439622 3.681215 1.090441 1.786655 8 C 2.455905 2.626149 2.628224 2.469352 3.406172 9 H 3.402878 3.621641 3.623441 2.688160 3.684796 10 H 2.678386 2.976716 2.379468 3.415317 4.230916 11 H 2.677886 2.376706 2.979084 2.691795 3.672130 12 C 2.478951 3.406618 2.676498 2.470593 2.698756 13 H 2.683982 3.680381 3.016725 2.698283 2.468633 14 H 2.704181 3.679826 2.437145 3.412547 3.693268 15 H 3.418314 4.215428 3.663860 2.675956 3.030899 16 N 1.520700 2.111696 2.111771 1.512285 2.125452 17 O 1.386461 2.086440 2.086576 2.780878 2.404653 18 H 1.948761 2.389181 2.390928 3.662258 3.250485 6 7 8 9 10 6 H 0.000000 7 H 1.786861 0.000000 8 C 2.698724 2.673021 0.000000 9 H 2.457087 3.006687 1.089781 0.000000 10 H 3.688872 3.672566 1.090461 1.783966 0.000000 11 H 3.047505 2.432419 1.090467 1.783965 1.788933 12 C 2.675434 3.412550 2.469354 2.688572 2.691397 13 H 3.029250 3.693256 3.406234 3.684840 3.672188 14 H 3.663754 4.232354 2.673551 3.008163 2.432547 15 H 2.417179 3.663796 2.698063 2.456792 3.045957 16 N 2.124534 2.128795 1.506215 2.121872 2.130113 17 O 3.756944 3.171205 3.646686 4.437586 3.936515 18 H 4.679256 3.889567 4.386130 5.266384 4.560659 11 12 13 14 15 11 H 0.000000 12 C 3.415324 0.000000 13 H 4.230992 1.087658 0.000000 14 H 3.672738 1.090441 1.786610 0.000000 15 H 3.688591 1.089716 1.792829 1.786871 0.000000 16 N 2.130101 1.512318 2.125552 2.128810 2.124500 17 O 3.934865 2.783581 2.408468 3.174341 3.759290 18 H 4.558126 3.665958 3.255466 3.894511 4.682422 16 17 18 16 N 0.000000 17 O 2.325127 0.000000 18 H 3.196161 0.967447 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 -0.879685 0.841552 -0.004498 2 1 0 -0.832486 1.475439 0.890307 3 1 0 -0.832075 1.466604 -0.905488 4 6 0 0.413005 -0.869917 1.238217 5 1 0 -0.472598 -1.501378 1.238280 6 1 0 1.319855 -1.473689 1.214551 7 1 0 0.415697 -0.224288 2.116977 8 6 0 1.574897 0.922091 -0.001303 9 1 0 2.482898 0.319479 0.002464 10 1 0 1.546192 1.541828 -0.898079 11 1 0 1.543102 1.548340 0.890840 12 6 0 0.416626 -0.878080 -1.232360 13 1 0 -0.468314 -1.510439 -1.230333 14 1 0 0.420661 -0.238259 -2.115352 15 1 0 1.324055 -1.480715 -1.202614 16 7 0 0.385536 -0.002085 0.000025 17 8 0 -1.939036 -0.052892 -0.000190 18 1 0 -2.782508 0.420933 -0.000547 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5733013 2.7361329 2.7257789 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 286.0302339255 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=66092552. SCF Done: E(RB3LYP) = -289.393199948 A.U. after 7 cycles Convg = 0.5337D-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 0.000052086 0.000138769 0.000037398 2 1 -0.000024365 -0.000006642 -0.000023549 3 1 -0.000005809 -0.000034312 -0.000017924 4 6 -0.000014154 0.000018150 -0.000022473 5 1 -0.000021891 0.000001308 0.000009441 6 1 0.000001129 -0.000023838 0.000037525 7 1 -0.000001476 0.000015041 -0.000001469 8 6 0.000013209 0.000004063 0.000000691 9 1 -0.000003145 -0.000007849 0.000017921 10 1 0.000032081 0.000005604 -0.000004025 11 1 -0.000004388 0.000022029 0.000002384 12 6 0.000022025 0.000037499 -0.000023122 13 1 -0.000011091 -0.000021113 -0.000024652 14 1 0.000013853 0.000001276 0.000009435 15 1 -0.000024507 -0.000027255 0.000023004 16 7 -0.000042616 -0.000050106 0.000030984 17 8 -0.000001097 -0.000093512 -0.000035228 18 1 0.000020154 0.000020890 -0.000016341 ------------------------------------------------------------------- Cartesian Forces: Max 0.000138769 RMS 0.000031686 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000072485 RMS 0.000020341 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= -7.90D-07 DEPred=-1.09D-06 R= 7.26D-01 SS= 1.41D+00 RLast= 2.29D-02 DXNew= 8.4853D-01 6.8614D-02 Trust test= 7.26D-01 RLast= 2.29D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00218 0.00230 0.00230 0.00435 0.01297 Eigenvalues --- 0.04520 0.04850 0.04980 0.05734 0.05800 Eigenvalues --- 0.05848 0.05859 0.05876 0.05909 0.05955 Eigenvalues --- 0.06395 0.09881 0.13355 0.14343 0.14532 Eigenvalues --- 0.15376 0.15826 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16011 0.16032 0.16299 0.17418 Eigenvalues --- 0.22453 0.27597 0.28559 0.28893 0.34602 Eigenvalues --- 0.36361 0.37217 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37251 0.37372 Eigenvalues --- 0.37691 0.43668 0.55414 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-1.04094668D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.68793 0.27632 0.03576 Iteration 1 RMS(Cart)= 0.00173910 RMS(Int)= 0.00000207 Iteration 2 RMS(Cart)= 0.00000261 RMS(Int)= 0.00000007 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.07416 0.00000 0.00006 -0.00009 -0.00003 2.07412 R2 2.07418 -0.00001 0.00005 -0.00010 -0.00004 2.07413 R3 2.87371 0.00007 -0.00042 0.00075 0.00034 2.87404 R4 2.62003 0.00007 0.00016 -0.00004 0.00012 2.62015 R5 2.05541 0.00000 0.00000 0.00002 0.00002 2.05543 R6 2.05926 0.00004 0.00004 0.00003 0.00007 2.05933 R7 2.06064 0.00001 0.00005 -0.00003 0.00002 2.06065 R8 2.85781 0.00004 0.00016 -0.00013 0.00003 2.85783 R9 2.05939 0.00002 0.00002 0.00002 0.00004 2.05943 R10 2.06067 0.00003 0.00005 0.00000 0.00005 2.06072 R11 2.06068 0.00002 0.00005 -0.00001 0.00003 2.06072 R12 2.84633 0.00004 0.00019 -0.00012 0.00008 2.84641 R13 2.05538 0.00003 0.00002 0.00006 0.00008 2.05545 R14 2.06063 0.00001 0.00005 -0.00003 0.00002 2.06065 R15 2.05926 0.00004 0.00004 0.00002 0.00007 2.05933 R16 2.85787 0.00001 0.00014 -0.00016 -0.00002 2.85784 R17 1.82821 0.00003 0.00008 -0.00008 0.00001 1.82822 A1 1.91607 0.00002 0.00007 0.00017 0.00024 1.91631 A2 1.85687 0.00001 0.00025 -0.00017 0.00008 1.85695 A3 1.98548 0.00000 -0.00015 0.00025 0.00011 1.98558 A4 1.85696 -0.00001 0.00018 -0.00035 -0.00017 1.85679 A5 1.98567 -0.00004 -0.00026 -0.00003 -0.00029 1.98538 A6 1.85230 0.00001 -0.00004 0.00007 0.00003 1.85233 A7 1.93469 -0.00001 0.00006 -0.00012 -0.00006 1.93463 A8 1.92378 -0.00001 -0.00014 0.00024 0.00010 1.92388 A9 1.89485 0.00004 0.00008 0.00005 0.00013 1.89498 A10 1.92144 0.00001 -0.00003 0.00008 0.00005 1.92148 A11 1.89156 -0.00003 0.00000 -0.00015 -0.00015 1.89140 A12 1.89662 -0.00001 0.00005 -0.00011 -0.00007 1.89656 A13 1.91669 0.00000 -0.00001 0.00001 0.00000 1.91670 A14 1.91668 0.00000 -0.00001 0.00000 0.00000 1.91668 A15 1.89508 0.00000 0.00007 -0.00012 -0.00005 1.89504 A16 1.92374 0.00000 -0.00001 -0.00002 -0.00003 1.92371 A17 1.90567 0.00000 -0.00003 0.00005 0.00003 1.90570 A18 1.90565 0.00001 -0.00002 0.00007 0.00005 1.90570 A19 1.92373 0.00000 -0.00014 0.00026 0.00012 1.92385 A20 1.93472 -0.00001 0.00005 -0.00015 -0.00010 1.93462 A21 1.89497 0.00001 0.00004 -0.00005 -0.00001 1.89495 A22 1.92145 0.00000 -0.00003 0.00008 0.00005 1.92150 A23 1.89660 0.00000 0.00005 -0.00010 -0.00005 1.89656 A24 1.89147 0.00001 0.00003 -0.00005 -0.00001 1.89146 A25 1.91336 0.00003 0.00015 -0.00004 0.00011 1.91347 A26 1.89292 -0.00001 0.00001 -0.00011 -0.00010 1.89282 A27 1.91349 -0.00002 0.00007 -0.00026 -0.00019 1.91330 A28 1.91610 -0.00001 -0.00006 0.00009 0.00003 1.91612 A29 1.91180 0.00000 -0.00010 0.00021 0.00011 1.91191 A30 1.91607 0.00001 -0.00006 0.00010 0.00004 1.91611 A31 1.92857 -0.00004 -0.00018 0.00002 -0.00016 1.92841 D1 1.07279 -0.00002 -0.00121 -0.00251 -0.00372 1.06907 D2 -1.01915 -0.00002 -0.00123 -0.00253 -0.00375 -1.02290 D3 -3.11113 -0.00002 -0.00120 -0.00243 -0.00363 -3.11476 D4 3.11517 0.00000 -0.00092 -0.00257 -0.00349 3.11168 D5 1.02323 0.00001 -0.00094 -0.00258 -0.00352 1.01971 D6 -1.06875 0.00001 -0.00091 -0.00249 -0.00340 -1.07215 D7 -1.04748 -0.00004 -0.00115 -0.00275 -0.00390 -1.05138 D8 -3.13942 -0.00003 -0.00116 -0.00277 -0.00393 3.13983 D9 1.05179 -0.00003 -0.00114 -0.00267 -0.00381 1.04798 D10 1.10355 -0.00001 -0.00008 0.00016 0.00007 1.10362 D11 -1.10821 0.00000 0.00017 -0.00027 -0.00010 -1.10831 D12 3.13915 0.00002 0.00012 0.00013 0.00024 3.13940 D13 1.02655 0.00000 -0.00085 0.00182 0.00096 1.02751 D14 3.10425 0.00000 -0.00079 0.00172 0.00093 3.10518 D15 -1.07375 0.00001 -0.00097 0.00203 0.00106 -1.07269 D16 3.12932 0.00000 -0.00074 0.00162 0.00088 3.13019 D17 -1.07616 0.00000 -0.00068 0.00151 0.00084 -1.07532 D18 1.02902 0.00001 -0.00085 0.00183 0.00097 1.02999 D19 -1.06603 -0.00001 -0.00075 0.00157 0.00081 -1.06522 D20 1.01168 -0.00001 -0.00069 0.00146 0.00077 1.01245 D21 3.11686 0.00000 -0.00087 0.00178 0.00091 3.11776 D22 3.14108 0.00002 0.00012 0.00048 0.00060 -3.14150 D23 1.05085 -0.00001 -0.00003 0.00054 0.00051 1.05137 D24 -1.05174 -0.00001 0.00018 0.00016 0.00034 -1.05140 D25 -1.05267 0.00002 0.00014 0.00045 0.00060 -1.05208 D26 3.14028 0.00000 -0.00001 0.00052 0.00051 3.14079 D27 1.03769 -0.00001 0.00019 0.00013 0.00033 1.03802 D28 1.05167 0.00002 0.00010 0.00050 0.00060 1.05228 D29 -1.03855 -0.00001 -0.00005 0.00057 0.00052 -1.03804 D30 -3.14115 -0.00001 0.00015 0.00018 0.00034 -3.14081 D31 -1.02766 -0.00001 0.00115 -0.00089 0.00026 -1.02740 D32 1.07256 0.00001 0.00131 -0.00096 0.00035 1.07291 D33 -3.10543 0.00001 0.00113 -0.00066 0.00047 -3.10496 D34 1.06491 -0.00001 0.00103 -0.00066 0.00037 1.06528 D35 -3.11806 0.00002 0.00120 -0.00074 0.00046 -3.11760 D36 -1.01286 0.00001 0.00102 -0.00043 0.00059 -1.01227 D37 -3.13048 -0.00001 0.00104 -0.00065 0.00040 -3.13009 D38 -1.03026 0.00002 0.00121 -0.00073 0.00048 -1.02978 D39 1.07494 0.00001 0.00103 -0.00042 0.00061 1.07555 Item Value Threshold Converged? Maximum Force 0.000072 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.006454 0.001800 NO RMS Displacement 0.001739 0.001200 NO Predicted change in Energy=-3.372156D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.251522 1.085329 -1.246811 2 1 0 -0.120634 2.115598 -1.178065 3 1 0 1.346854 1.080289 -1.176714 4 6 0 -1.773092 0.361631 -0.012719 5 1 0 -2.119362 -0.129415 -0.919380 6 1 0 -2.117453 -0.171821 0.872945 7 1 0 -2.121330 1.394657 0.013149 8 6 0 0.248861 1.080450 1.209178 9 1 0 -0.117033 0.562636 2.095552 10 1 0 1.339287 1.073164 1.200471 11 1 0 -0.121277 2.106164 1.201046 12 6 0 0.244087 -1.065011 -0.013507 13 1 0 -0.103850 -1.554678 -0.920289 14 1 0 1.334125 -1.049202 0.011973 15 1 0 -0.143853 -1.567860 0.872045 16 7 0 -0.260792 0.360527 -0.011793 17 8 0 -0.241588 0.384678 -2.336938 18 1 0 0.047346 0.796728 -3.163190 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097580 0.000000 3 H 1.097585 1.795937 0.000000 4 C 2.479069 2.676761 3.406673 0.000000 5 H 2.684009 3.016938 3.680252 1.087687 0.000000 6 H 3.418455 3.664180 4.215484 1.089751 1.792828 7 H 2.704368 2.437526 3.680068 1.090450 1.786731 8 C 2.455995 2.628114 2.626417 2.469419 3.406319 9 H 3.403003 3.623295 3.621968 2.688445 3.684842 10 H 2.678166 2.979173 2.377208 3.415409 4.231101 11 H 2.678262 2.379130 2.976839 2.691675 3.672378 12 C 2.478922 3.406684 2.677958 2.470692 2.698487 13 H 2.683756 3.679356 3.018832 2.698573 2.468535 14 H 2.704217 3.680825 2.438825 3.412603 3.693236 15 H 3.418375 4.215609 3.665012 2.675849 3.030010 16 N 1.520879 2.111897 2.111783 1.512301 2.125567 17 O 1.386523 2.086553 2.086419 2.783528 2.408277 18 H 1.948714 2.389217 2.390652 3.664529 3.253775 6 7 8 9 10 6 H 0.000000 7 H 1.786930 0.000000 8 C 2.698273 2.673391 0.000000 9 H 2.456801 3.007634 1.089802 0.000000 10 H 3.688674 3.672733 1.090485 1.784006 0.000000 11 H 3.046569 2.432602 1.090484 1.783994 1.788949 12 C 2.675903 3.412605 2.469410 2.688452 2.691654 13 H 3.030278 3.693252 3.406309 3.684900 3.672305 14 H 3.663940 4.232330 2.673297 3.007521 2.432487 15 H 2.417442 3.663963 2.698413 2.456970 3.046732 16 N 2.124463 2.128766 1.506255 2.121889 2.130186 17 O 3.759243 3.174334 3.646859 4.437809 3.935282 18 H 4.681328 3.892275 4.386195 5.266515 4.559284 11 12 13 14 15 11 H 0.000000 12 C 3.415403 0.000000 13 H 4.231091 1.087698 0.000000 14 H 3.672659 1.090450 1.786726 0.000000 15 H 3.688794 1.089751 1.792829 1.786938 0.000000 16 N 2.130185 1.512305 2.125561 2.128770 2.124505 17 O 3.936410 2.781332 2.405612 3.171161 3.757596 18 H 4.559563 3.664053 3.253087 3.891647 4.680914 16 17 18 16 N 0.000000 17 O 2.325350 0.000000 18 H 3.196330 0.967451 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 -0.879786 0.841553 0.001115 2 1 0 -0.832493 1.469793 0.899869 3 1 0 -0.832338 1.472033 -0.896067 4 6 0 0.416063 -0.874058 1.235311 5 1 0 -0.468959 -1.506354 1.234994 6 1 0 1.323422 -1.476969 1.207832 7 1 0 0.419930 -0.231270 2.116156 8 6 0 1.574884 0.922203 -0.001059 9 1 0 2.482956 0.319648 -0.001926 10 1 0 1.543742 1.545255 -0.895483 11 1 0 1.545433 1.545193 0.893465 12 6 0 0.413732 -0.873949 -1.235380 13 1 0 -0.471416 -1.506086 -1.233539 14 1 0 0.416111 -0.231079 -2.116172 15 1 0 1.321019 -1.477045 -1.209608 16 7 0 0.385612 -0.002154 0.000034 17 8 0 -1.939183 -0.052942 -0.000251 18 1 0 -2.782582 0.421013 0.002332 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5730240 2.7358661 2.7255177 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 286.0198688282 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=66092552. SCF Done: E(RB3LYP) = -289.393200044 A.U. after 7 cycles Convg = 0.5827D-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 0.000048733 0.000028388 0.000048882 2 1 -0.000015637 -0.000004418 -0.000011900 3 1 0.000006479 -0.000012814 -0.000014464 4 6 0.000026522 0.000003819 0.000000001 5 1 -0.000007581 0.000003860 -0.000010995 6 1 -0.000014076 -0.000014116 0.000009039 7 1 -0.000009791 0.000002515 0.000004495 8 6 -0.000006567 0.000001920 0.000004274 9 1 0.000000593 0.000002478 0.000008905 10 1 0.000009768 -0.000000865 -0.000002645 11 1 -0.000003957 0.000015184 -0.000006660 12 6 -0.000004441 -0.000002767 -0.000000889 13 1 0.000017509 -0.000005699 0.000010635 14 1 0.000005428 -0.000007379 -0.000001503 15 1 -0.000008583 -0.000005108 0.000018165 16 7 0.000003381 0.000001015 -0.000045099 17 8 -0.000054768 -0.000025543 0.000011502 18 1 0.000006988 0.000019531 -0.000021743 ------------------------------------------------------------------- Cartesian Forces: Max 0.000054768 RMS 0.000017309 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000030357 RMS 0.000011068 Search for a local minimum. Step number 7 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 7 DE= -9.61D-08 DEPred=-3.37D-07 R= 2.85D-01 Trust test= 2.85D-01 RLast= 1.16D-02 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.00230 0.00230 0.00337 0.00555 0.01302 Eigenvalues --- 0.04466 0.04920 0.05068 0.05683 0.05763 Eigenvalues --- 0.05848 0.05875 0.05887 0.05910 0.06254 Eigenvalues --- 0.06308 0.09797 0.13355 0.14437 0.14716 Eigenvalues --- 0.15172 0.15808 0.15995 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16268 0.16339 0.17522 Eigenvalues --- 0.21540 0.27818 0.28593 0.28768 0.34088 Eigenvalues --- 0.36015 0.37164 0.37226 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37231 0.37301 0.37361 Eigenvalues --- 0.37535 0.42433 0.55522 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 RFO step: Lambda=-3.61905277D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.52503 0.33596 0.12387 0.01514 Iteration 1 RMS(Cart)= 0.00083425 RMS(Int)= 0.00000039 Iteration 2 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.07412 0.00000 0.00004 -0.00004 0.00000 2.07413 R2 2.07413 0.00001 0.00004 -0.00004 0.00001 2.07414 R3 2.87404 -0.00001 -0.00034 0.00028 -0.00007 2.87398 R4 2.62015 0.00002 0.00001 0.00011 0.00013 2.62027 R5 2.05543 0.00001 -0.00001 0.00003 0.00002 2.05545 R6 2.05933 0.00002 -0.00001 0.00006 0.00004 2.05937 R7 2.06065 0.00001 0.00001 0.00001 0.00002 2.06067 R8 2.85783 0.00001 0.00005 -0.00001 0.00005 2.85788 R9 2.05943 0.00001 -0.00001 0.00003 0.00002 2.05945 R10 2.06072 0.00001 0.00000 0.00003 0.00003 2.06075 R11 2.06072 0.00001 0.00000 0.00003 0.00003 2.06075 R12 2.84641 0.00001 0.00005 0.00003 0.00007 2.84648 R13 2.05545 -0.00001 -0.00003 0.00003 0.00000 2.05545 R14 2.06065 0.00001 0.00001 0.00001 0.00002 2.06067 R15 2.05933 0.00002 -0.00001 0.00006 0.00004 2.05937 R16 2.85784 0.00002 0.00007 0.00000 0.00007 2.85791 R17 1.82822 0.00003 0.00003 0.00001 0.00005 1.82826 A1 1.91631 0.00001 -0.00008 0.00022 0.00014 1.91645 A2 1.85695 0.00000 0.00007 -0.00004 0.00004 1.85698 A3 1.98558 -0.00002 -0.00011 -0.00008 -0.00019 1.98539 A4 1.85679 0.00002 0.00016 -0.00003 0.00013 1.85692 A5 1.98538 0.00001 0.00003 -0.00006 -0.00004 1.98534 A6 1.85233 -0.00002 -0.00003 -0.00002 -0.00006 1.85227 A7 1.93463 -0.00001 0.00005 -0.00007 -0.00001 1.93462 A8 1.92388 -0.00001 -0.00011 0.00006 -0.00005 1.92383 A9 1.89498 0.00000 -0.00003 0.00005 0.00002 1.89500 A10 1.92148 -0.00001 -0.00004 0.00003 0.00000 1.92148 A11 1.89140 0.00001 0.00007 -0.00005 0.00002 1.89142 A12 1.89656 0.00001 0.00005 -0.00003 0.00003 1.89658 A13 1.91670 0.00000 0.00000 0.00001 0.00001 1.91671 A14 1.91668 0.00000 0.00000 0.00002 0.00001 1.91669 A15 1.89504 0.00001 0.00005 -0.00002 0.00003 1.89507 A16 1.92371 0.00000 0.00001 -0.00001 0.00000 1.92371 A17 1.90570 0.00000 -0.00003 0.00000 -0.00003 1.90567 A18 1.90570 -0.00001 -0.00003 0.00000 -0.00003 1.90566 A19 1.92385 -0.00001 -0.00012 0.00007 -0.00005 1.92380 A20 1.93462 0.00000 0.00007 -0.00007 0.00000 1.93462 A21 1.89495 0.00002 0.00002 0.00005 0.00008 1.89503 A22 1.92150 0.00000 -0.00004 0.00003 -0.00001 1.92149 A23 1.89656 0.00001 0.00005 -0.00003 0.00002 1.89657 A24 1.89146 -0.00001 0.00002 -0.00006 -0.00004 1.89142 A25 1.91347 -0.00001 0.00002 -0.00001 0.00001 1.91348 A26 1.89282 0.00000 0.00005 -0.00008 -0.00003 1.89279 A27 1.91330 0.00002 0.00012 0.00000 0.00012 1.91342 A28 1.91612 0.00001 -0.00004 0.00000 -0.00004 1.91609 A29 1.91191 0.00000 -0.00010 0.00009 -0.00001 1.91190 A30 1.91611 -0.00001 -0.00005 0.00000 -0.00004 1.91607 A31 1.92841 -0.00002 0.00000 -0.00014 -0.00014 1.92827 D1 1.06907 -0.00001 0.00123 0.00003 0.00125 1.07032 D2 -1.02290 -0.00001 0.00124 0.00008 0.00132 -1.02159 D3 -3.11476 0.00000 0.00119 0.00013 0.00132 -3.11344 D4 3.11168 0.00001 0.00124 0.00025 0.00149 3.11318 D5 1.01971 0.00001 0.00125 0.00030 0.00156 1.02127 D6 -1.07215 0.00001 0.00121 0.00035 0.00156 -1.07059 D7 -1.05138 0.00002 0.00134 0.00015 0.00149 -1.04989 D8 3.13983 0.00002 0.00135 0.00020 0.00155 3.14138 D9 1.04798 0.00002 0.00130 0.00025 0.00155 1.04953 D10 1.10362 0.00000 -0.00007 0.00000 -0.00007 1.10355 D11 -1.10831 0.00000 0.00012 -0.00019 -0.00006 -1.10837 D12 3.13940 -0.00001 -0.00006 -0.00010 -0.00017 3.13923 D13 1.02751 0.00000 -0.00085 -0.00029 -0.00113 1.02638 D14 3.10518 -0.00001 -0.00080 -0.00039 -0.00120 3.10398 D15 -1.07269 -0.00001 -0.00094 -0.00033 -0.00128 -1.07397 D16 3.13019 0.00000 -0.00076 -0.00037 -0.00113 3.12907 D17 -1.07532 -0.00001 -0.00071 -0.00048 -0.00119 -1.07651 D18 1.02999 -0.00001 -0.00085 -0.00042 -0.00127 1.02872 D19 -1.06522 0.00000 -0.00073 -0.00038 -0.00111 -1.06632 D20 1.01245 0.00000 -0.00068 -0.00048 -0.00117 1.01128 D21 3.11776 -0.00001 -0.00083 -0.00042 -0.00125 3.11652 D22 -3.14150 -0.00001 -0.00023 0.00002 -0.00021 3.14147 D23 1.05137 0.00000 -0.00026 0.00009 -0.00017 1.05120 D24 -1.05140 0.00001 -0.00008 -0.00003 -0.00011 -1.05152 D25 -1.05208 -0.00001 -0.00022 0.00003 -0.00019 -1.05227 D26 3.14079 0.00000 -0.00025 0.00009 -0.00015 3.14064 D27 1.03802 0.00001 -0.00007 -0.00002 -0.00009 1.03793 D28 1.05228 -0.00001 -0.00024 0.00002 -0.00022 1.05205 D29 -1.03804 0.00000 -0.00027 0.00008 -0.00019 -1.03823 D30 -3.14081 0.00000 -0.00009 -0.00004 -0.00013 -3.14094 D31 -1.02740 0.00000 0.00040 0.00029 0.00069 -1.02672 D32 1.07291 0.00000 0.00043 0.00033 0.00076 1.07367 D33 -3.10496 0.00000 0.00029 0.00039 0.00068 -3.10427 D34 1.06528 0.00000 0.00029 0.00039 0.00068 1.06596 D35 -3.11760 0.00000 0.00033 0.00043 0.00075 -3.11684 D36 -1.01227 0.00000 0.00019 0.00049 0.00068 -1.01160 D37 -3.13009 0.00000 0.00029 0.00038 0.00066 -3.12942 D38 -1.02978 0.00000 0.00032 0.00042 0.00074 -1.02904 D39 1.07555 0.00000 0.00018 0.00048 0.00066 1.07621 Item Value Threshold Converged? Maximum Force 0.000030 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.002669 0.001800 NO RMS Displacement 0.000834 0.001200 YES Predicted change in Energy=-1.190394D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.251734 1.085123 -1.246862 2 1 0 -0.119394 2.115733 -1.177669 3 1 0 1.347113 1.078877 -1.177541 4 6 0 -1.772987 0.361456 -0.012934 5 1 0 -2.119147 -0.128704 -0.920127 6 1 0 -2.117434 -0.172913 0.872172 7 1 0 -2.121332 1.394431 0.013905 8 6 0 0.248763 1.080682 1.209100 9 1 0 -0.117343 0.563123 2.095548 10 1 0 1.339205 1.073343 1.200610 11 1 0 -0.121334 2.106426 1.200591 12 6 0 0.244322 -1.065080 -0.013112 13 1 0 -0.102792 -1.554855 -0.920149 14 1 0 1.334347 -1.049221 0.013264 15 1 0 -0.144326 -1.567911 0.872169 16 7 0 -0.260661 0.360462 -0.011839 17 8 0 -0.242875 0.385356 -2.336962 18 1 0 0.045962 0.797535 -3.163212 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097580 0.000000 3 H 1.097588 1.796028 0.000000 4 C 2.479066 2.677399 3.406762 0.000000 5 H 2.683507 3.017091 3.679602 1.087696 0.000000 6 H 3.418467 3.664957 4.215612 1.089773 1.792845 7 H 2.704931 2.438828 3.680928 1.090459 1.786718 8 C 2.455968 2.627459 2.627248 2.469439 3.406350 9 H 3.402999 3.622782 3.622671 2.688405 3.685124 10 H 2.678217 2.978304 2.378170 3.415437 4.231151 11 H 2.678108 2.378279 2.977869 2.691751 3.672126 12 C 2.479025 3.406766 2.677423 2.470737 2.699160 13 H 2.683638 3.679648 3.017452 2.699044 2.469736 14 H 2.704698 3.680845 2.438643 3.412656 3.693940 15 H 3.418442 4.215648 3.664858 2.675519 3.030439 16 N 1.520843 2.111893 2.111852 1.512327 2.125615 17 O 1.386590 2.086483 2.086454 2.782610 2.406673 18 H 1.948704 2.389010 2.390614 3.663740 3.252237 6 7 8 9 10 6 H 0.000000 7 H 1.786953 0.000000 8 C 2.698872 2.672879 0.000000 9 H 2.457389 3.006706 1.089812 0.000000 10 H 3.689089 3.672422 1.090500 1.784033 0.000000 11 H 3.047566 2.432109 1.090501 1.784026 1.788975 12 C 2.675366 3.412659 2.469437 2.688548 2.691606 13 H 3.030010 3.693948 3.406369 3.685169 3.672111 14 H 3.663390 4.232393 2.673014 3.007152 2.432096 15 H 2.416438 3.663419 2.698719 2.457374 3.047123 16 N 2.124516 2.128814 1.506295 2.121954 2.130212 17 O 3.758214 3.173863 3.646881 4.437848 3.935824 18 H 4.680424 3.891981 4.386161 5.266514 4.559768 11 12 13 14 15 11 H 0.000000 12 C 3.415440 0.000000 13 H 4.231177 1.087697 0.000000 14 H 3.672446 1.090459 1.786699 0.000000 15 H 3.689056 1.089774 1.792847 1.786961 0.000000 16 N 2.130208 1.512342 2.125650 2.128823 2.124529 17 O 3.935878 2.782338 2.406532 3.173201 3.758122 18 H 4.558942 3.664944 3.253797 3.893642 4.681436 16 17 18 16 N 0.000000 17 O 2.325324 0.000000 18 H 3.196279 0.967475 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 -0.879780 0.841574 -0.001096 2 1 0 -0.832665 1.471943 0.896176 3 1 0 -0.832405 1.469821 -0.899850 4 6 0 0.414931 -0.872444 1.236495 5 1 0 -0.470689 -1.503918 1.236854 6 1 0 1.321741 -1.476266 1.210033 7 1 0 0.419192 -0.228505 2.116509 8 6 0 1.574862 0.922250 -0.001148 9 1 0 2.482968 0.319729 -0.000221 10 1 0 1.544605 1.544037 -0.896500 11 1 0 1.544441 1.546518 0.892473 12 6 0 0.414943 -0.875579 -1.234240 13 1 0 -0.470514 -1.507282 -1.232879 14 1 0 0.418875 -0.233865 -2.115881 15 1 0 1.321916 -1.479096 -1.206403 16 7 0 0.385568 -0.002142 0.000031 17 8 0 -1.939200 -0.052998 -0.000232 18 1 0 -2.782570 0.421061 0.001255 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5728239 2.7358197 2.7254701 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 286.0160476414 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=66092552. SCF Done: E(RB3LYP) = -289.393200162 A.U. after 7 cycles Convg = 0.2273D-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 0.000006021 0.000009834 0.000000586 2 1 -0.000004076 -0.000003400 -0.000001624 3 1 -0.000001571 -0.000006421 -0.000000851 4 6 0.000009785 0.000001068 0.000002173 5 1 0.000000481 0.000000501 0.000002153 6 1 -0.000002349 0.000001194 0.000002415 7 1 -0.000002197 -0.000000513 0.000000249 8 6 -0.000001583 -0.000001883 -0.000002329 9 1 0.000002119 0.000002840 0.000001742 10 1 0.000001642 0.000000364 -0.000002650 11 1 0.000000213 0.000001518 -0.000002765 12 6 -0.000002131 0.000009319 0.000001946 13 1 -0.000000235 0.000000533 0.000002098 14 1 -0.000000179 -0.000002546 0.000000615 15 1 0.000001306 -0.000001984 0.000002357 16 7 -0.000001711 -0.000001065 -0.000005335 17 8 -0.000004761 -0.000011136 0.000007299 18 1 -0.000000773 0.000001776 -0.000008077 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011136 RMS 0.000003848 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000008758 RMS 0.000002045 Search for a local minimum. Step number 8 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 7 8 DE= -1.18D-07 DEPred=-1.19D-07 R= 9.93D-01 Trust test= 9.93D-01 RLast= 6.07D-03 DXMaxT set to 5.05D-01 ITU= 0 0 1 1 1 1 1 0 Eigenvalues --- 0.00230 0.00230 0.00330 0.00559 0.01292 Eigenvalues --- 0.04493 0.04920 0.05044 0.05647 0.05758 Eigenvalues --- 0.05848 0.05875 0.05887 0.05918 0.06127 Eigenvalues --- 0.06279 0.09814 0.13355 0.14438 0.14727 Eigenvalues --- 0.15251 0.15857 0.16000 0.16000 0.16000 Eigenvalues --- 0.16003 0.16059 0.16315 0.16336 0.17472 Eigenvalues --- 0.21569 0.27816 0.28590 0.28691 0.35122 Eigenvalues --- 0.36313 0.36829 0.37221 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37231 0.37256 0.37360 Eigenvalues --- 0.37487 0.42950 0.55224 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-8.05820856D-10. DidBck=F Rises=F RFO-DIIS coefs: 1.01769 -0.01641 -0.00659 0.00634 -0.00103 Iteration 1 RMS(Cart)= 0.00003276 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.07413 0.00000 0.00000 0.00000 0.00000 2.07412 R2 2.07414 0.00000 0.00000 0.00000 0.00000 2.07414 R3 2.87398 0.00000 0.00000 0.00001 0.00000 2.87398 R4 2.62027 0.00000 0.00000 0.00001 0.00001 2.62029 R5 2.05545 0.00000 0.00000 0.00000 0.00000 2.05544 R6 2.05937 0.00000 0.00000 0.00000 0.00000 2.05938 R7 2.06067 0.00000 0.00000 0.00000 0.00000 2.06067 R8 2.85788 -0.00001 0.00000 -0.00002 -0.00002 2.85787 R9 2.05945 0.00000 0.00000 0.00000 0.00000 2.05945 R10 2.06075 0.00000 0.00000 0.00000 0.00000 2.06075 R11 2.06075 0.00000 0.00000 0.00000 0.00000 2.06075 R12 2.84648 0.00000 0.00000 -0.00001 -0.00001 2.84648 R13 2.05545 0.00000 0.00000 0.00000 0.00000 2.05545 R14 2.06067 0.00000 0.00000 0.00000 0.00000 2.06067 R15 2.05937 0.00000 0.00000 0.00000 0.00000 2.05938 R16 2.85791 0.00000 0.00000 -0.00002 -0.00002 2.85790 R17 1.82826 0.00001 0.00000 0.00002 0.00002 1.82828 A1 1.91645 0.00000 0.00000 0.00005 0.00005 1.91651 A2 1.85698 0.00000 0.00000 -0.00001 -0.00001 1.85697 A3 1.98539 0.00000 0.00000 -0.00001 -0.00001 1.98539 A4 1.85692 0.00000 0.00000 -0.00002 -0.00001 1.85691 A5 1.98534 0.00000 0.00000 -0.00001 -0.00001 1.98533 A6 1.85227 -0.00001 0.00000 -0.00002 -0.00002 1.85225 A7 1.93462 0.00000 0.00000 -0.00001 -0.00001 1.93461 A8 1.92383 0.00000 0.00000 -0.00001 -0.00001 1.92382 A9 1.89500 0.00000 0.00000 -0.00002 -0.00002 1.89499 A10 1.92148 0.00000 0.00000 -0.00001 -0.00001 1.92147 A11 1.89142 0.00000 0.00000 0.00003 0.00003 1.89145 A12 1.89658 0.00000 0.00000 0.00002 0.00002 1.89660 A13 1.91671 0.00000 0.00000 0.00000 0.00000 1.91671 A14 1.91669 0.00000 0.00000 0.00000 0.00000 1.91669 A15 1.89507 0.00000 0.00000 0.00002 0.00002 1.89509 A16 1.92371 0.00000 0.00000 0.00000 0.00000 1.92371 A17 1.90567 0.00000 0.00000 -0.00001 -0.00001 1.90566 A18 1.90566 0.00000 0.00000 -0.00001 -0.00001 1.90565 A19 1.92380 0.00000 0.00000 -0.00001 -0.00001 1.92379 A20 1.93462 0.00000 0.00000 -0.00001 -0.00001 1.93461 A21 1.89503 0.00000 0.00000 -0.00002 -0.00002 1.89502 A22 1.92149 0.00000 0.00000 -0.00001 -0.00001 1.92148 A23 1.89657 0.00000 0.00000 0.00002 0.00002 1.89660 A24 1.89142 0.00000 0.00000 0.00003 0.00003 1.89145 A25 1.91348 0.00000 0.00000 0.00000 0.00000 1.91348 A26 1.89279 0.00000 0.00000 0.00001 0.00001 1.89279 A27 1.91342 0.00000 0.00000 -0.00001 0.00000 1.91341 A28 1.91609 0.00000 0.00000 0.00000 0.00000 1.91608 A29 1.91190 0.00000 0.00000 0.00000 0.00000 1.91190 A30 1.91607 0.00000 0.00000 0.00000 0.00000 1.91607 A31 1.92827 0.00000 0.00000 0.00000 0.00000 1.92827 D1 1.07032 0.00000 0.00000 -0.00002 -0.00002 1.07030 D2 -1.02159 0.00000 0.00000 -0.00002 -0.00003 -1.02162 D3 -3.11344 0.00000 0.00000 -0.00003 -0.00003 -3.11347 D4 3.11318 0.00000 0.00000 0.00003 0.00003 3.11320 D5 1.02127 0.00000 0.00000 0.00002 0.00002 1.02129 D6 -1.07059 0.00000 0.00000 0.00002 0.00002 -1.07057 D7 -1.04989 0.00000 0.00000 0.00000 0.00000 -1.04989 D8 3.14138 0.00000 0.00000 0.00000 0.00000 3.14138 D9 1.04953 0.00000 0.00000 0.00000 0.00000 1.04953 D10 1.10355 0.00000 0.00000 -0.00005 -0.00005 1.10350 D11 -1.10837 0.00000 0.00000 -0.00011 -0.00011 -1.10849 D12 3.13923 0.00000 0.00000 -0.00008 -0.00008 3.13915 D13 1.02638 0.00000 -0.00005 0.00002 -0.00003 1.02634 D14 3.10398 0.00000 -0.00005 0.00003 -0.00003 3.10396 D15 -1.07397 0.00000 -0.00006 0.00003 -0.00003 -1.07400 D16 3.12907 0.00000 -0.00005 0.00001 -0.00004 3.12903 D17 -1.07651 0.00000 -0.00005 0.00002 -0.00003 -1.07654 D18 1.02872 0.00000 -0.00006 0.00002 -0.00003 1.02869 D19 -1.06632 0.00000 -0.00005 0.00003 -0.00002 -1.06635 D20 1.01128 0.00000 -0.00005 0.00004 -0.00001 1.01127 D21 3.11652 0.00000 -0.00006 0.00004 -0.00002 3.11650 D22 3.14147 0.00000 0.00000 0.00001 0.00001 3.14148 D23 1.05120 0.00000 0.00000 0.00001 0.00000 1.05120 D24 -1.05152 0.00000 0.00000 0.00001 0.00001 -1.05151 D25 -1.05227 0.00000 0.00000 0.00001 0.00001 -1.05226 D26 3.14064 0.00000 0.00000 0.00001 0.00001 3.14065 D27 1.03793 0.00000 0.00000 0.00001 0.00001 1.03794 D28 1.05205 0.00000 0.00000 0.00000 0.00000 1.05205 D29 -1.03823 0.00000 0.00000 0.00000 0.00000 -1.03823 D30 -3.14094 0.00000 0.00000 0.00000 0.00000 -3.14093 D31 -1.02672 0.00000 0.00006 0.00001 0.00006 -1.02665 D32 1.07367 0.00000 0.00006 0.00000 0.00006 1.07373 D33 -3.10427 0.00000 0.00006 0.00000 0.00006 -3.10422 D34 1.06596 0.00000 0.00005 0.00000 0.00006 1.06602 D35 -3.11684 0.00000 0.00006 -0.00001 0.00005 -3.11679 D36 -1.01160 0.00000 0.00005 -0.00001 0.00005 -1.01155 D37 -3.12942 0.00000 0.00005 0.00002 0.00007 -3.12935 D38 -1.02904 0.00000 0.00006 0.00001 0.00007 -1.02898 D39 1.07621 0.00000 0.00005 0.00001 0.00006 1.07627 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000130 0.001800 YES RMS Displacement 0.000033 0.001200 YES Predicted change in Energy=-1.133800D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0976 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0976 -DE/DX = 0.0 ! ! R3 R(1,16) 1.5208 -DE/DX = 0.0 ! ! R4 R(1,17) 1.3866 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0877 -DE/DX = 0.0 ! ! R6 R(4,6) 1.0898 -DE/DX = 0.0 ! ! R7 R(4,7) 1.0905 -DE/DX = 0.0 ! ! R8 R(4,16) 1.5123 -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) 1.0877 -DE/DX = 0.0 ! ! R14 R(12,14) 1.0905 -DE/DX = 0.0 ! ! R15 R(12,15) 1.0898 -DE/DX = 0.0 ! ! R16 R(12,16) 1.5123 -DE/DX = 0.0 ! ! R17 R(17,18) 0.9675 -DE/DX = 0.0 ! ! A1 A(2,1,3) 109.8047 -DE/DX = 0.0 ! ! A2 A(2,1,16) 106.3974 -DE/DX = 0.0 ! ! A3 A(2,1,17) 113.7547 -DE/DX = 0.0 ! ! A4 A(3,1,16) 106.3938 -DE/DX = 0.0 ! ! A5 A(3,1,17) 113.7516 -DE/DX = 0.0 ! ! A6 A(16,1,17) 106.1275 -DE/DX = 0.0 ! ! A7 A(5,4,6) 110.8455 -DE/DX = 0.0 ! ! A8 A(5,4,7) 110.2275 -DE/DX = 0.0 ! ! A9 A(5,4,16) 108.5758 -DE/DX = 0.0 ! ! A10 A(6,4,7) 110.0927 -DE/DX = 0.0 ! ! A11 A(6,4,16) 108.3705 -DE/DX = 0.0 ! ! A12 A(7,4,16) 108.6661 -DE/DX = 0.0 ! ! A13 A(9,8,10) 109.8193 -DE/DX = 0.0 ! ! A14 A(9,8,11) 109.8185 -DE/DX = 0.0 ! ! A15 A(9,8,16) 108.5794 -DE/DX = 0.0 ! ! A16 A(10,8,11) 110.2205 -DE/DX = 0.0 ! ! A17 A(10,8,16) 109.1869 -DE/DX = 0.0 ! ! A18 A(11,8,16) 109.1865 -DE/DX = 0.0 ! ! A19 A(13,12,14) 110.2257 -DE/DX = 0.0 ! ! A20 A(13,12,15) 110.8455 -DE/DX = 0.0 ! ! A21 A(13,12,16) 108.5774 -DE/DX = 0.0 ! ! A22 A(14,12,15) 110.0934 -DE/DX = 0.0 ! ! A23 A(14,12,16) 108.6657 -DE/DX = 0.0 ! ! A24 A(15,12,16) 108.3704 -DE/DX = 0.0 ! ! A25 A(1,16,4) 109.6342 -DE/DX = 0.0 ! ! A26 A(1,16,8) 108.4486 -DE/DX = 0.0 ! ! A27 A(1,16,12) 109.6307 -DE/DX = 0.0 ! ! A28 A(4,16,8) 109.7837 -DE/DX = 0.0 ! ! A29 A(4,16,12) 109.5438 -DE/DX = 0.0 ! ! A30 A(8,16,12) 109.7827 -DE/DX = 0.0 ! ! A31 A(1,17,18) 110.4819 -DE/DX = 0.0 ! ! D1 D(2,1,16,4) 61.3249 -DE/DX = 0.0 ! ! D2 D(2,1,16,8) -58.5327 -DE/DX = 0.0 ! ! D3 D(2,1,16,12) -178.3871 -DE/DX = 0.0 ! ! D4 D(3,1,16,4) 178.3718 -DE/DX = 0.0 ! ! D5 D(3,1,16,8) 58.5142 -DE/DX = 0.0 ! ! D6 D(3,1,16,12) -61.3402 -DE/DX = 0.0 ! ! D7 D(17,1,16,4) -60.1544 -DE/DX = 0.0 ! ! D8 D(17,1,16,8) 179.988 -DE/DX = 0.0 ! ! D9 D(17,1,16,12) 60.1336 -DE/DX = 0.0 ! ! D10 D(2,1,17,18) 63.2287 -DE/DX = 0.0 ! ! D11 D(3,1,17,18) -63.5051 -DE/DX = 0.0 ! ! D12 D(16,1,17,18) 179.8648 -DE/DX = 0.0 ! ! D13 D(5,4,16,1) 58.8071 -DE/DX = 0.0 ! ! D14 D(5,4,16,8) 177.8451 -DE/DX = 0.0 ! ! D15 D(5,4,16,12) -61.5338 -DE/DX = 0.0 ! ! D16 D(6,4,16,1) 179.2824 -DE/DX = 0.0 ! ! D17 D(6,4,16,8) -61.6796 -DE/DX = 0.0 ! ! D18 D(6,4,16,12) 58.9415 -DE/DX = 0.0 ! ! D19 D(7,4,16,1) -61.0959 -DE/DX = 0.0 ! ! D20 D(7,4,16,8) 57.9421 -DE/DX = 0.0 ! ! D21 D(7,4,16,12) 178.5632 -DE/DX = 0.0 ! ! D22 D(9,8,16,1) 179.9932 -DE/DX = 0.0 ! ! D23 D(9,8,16,4) 60.2291 -DE/DX = 0.0 ! ! D24 D(9,8,16,12) -60.2474 -DE/DX = 0.0 ! ! D25 D(10,8,16,1) -60.2906 -DE/DX = 0.0 ! ! D26 D(10,8,16,4) 179.9452 -DE/DX = 0.0 ! ! D27 D(10,8,16,12) 59.4688 -DE/DX = 0.0 ! ! D28 D(11,8,16,1) 60.2782 -DE/DX = 0.0 ! ! D29 D(11,8,16,4) -59.486 -DE/DX = 0.0 ! ! D30 D(11,8,16,12) -179.9624 -DE/DX = 0.0 ! ! D31 D(13,12,16,1) -58.8264 -DE/DX = 0.0 ! ! D32 D(13,12,16,4) 61.5166 -DE/DX = 0.0 ! ! D33 D(13,12,16,8) -177.8617 -DE/DX = 0.0 ! ! D34 D(14,12,16,1) 61.0751 -DE/DX = 0.0 ! ! D35 D(14,12,16,4) -178.5819 -DE/DX = 0.0 ! ! D36 D(14,12,16,8) -57.9602 -DE/DX = 0.0 ! ! D37 D(15,12,16,1) -179.3027 -DE/DX = 0.0 ! ! D38 D(15,12,16,4) -58.9597 -DE/DX = 0.0 ! ! D39 D(15,12,16,8) 61.662 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.251734 1.085123 -1.246862 2 1 0 -0.119394 2.115733 -1.177669 3 1 0 1.347113 1.078877 -1.177541 4 6 0 -1.772987 0.361456 -0.012934 5 1 0 -2.119147 -0.128704 -0.920127 6 1 0 -2.117434 -0.172913 0.872172 7 1 0 -2.121332 1.394431 0.013905 8 6 0 0.248763 1.080682 1.209100 9 1 0 -0.117343 0.563123 2.095548 10 1 0 1.339205 1.073343 1.200610 11 1 0 -0.121334 2.106426 1.200591 12 6 0 0.244322 -1.065080 -0.013112 13 1 0 -0.102792 -1.554855 -0.920149 14 1 0 1.334347 -1.049221 0.013264 15 1 0 -0.144326 -1.567911 0.872169 16 7 0 -0.260661 0.360462 -0.011839 17 8 0 -0.242875 0.385356 -2.336962 18 1 0 0.045962 0.797535 -3.163212 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097580 0.000000 3 H 1.097588 1.796028 0.000000 4 C 2.479066 2.677399 3.406762 0.000000 5 H 2.683507 3.017091 3.679602 1.087696 0.000000 6 H 3.418467 3.664957 4.215612 1.089773 1.792845 7 H 2.704931 2.438828 3.680928 1.090459 1.786718 8 C 2.455968 2.627459 2.627248 2.469439 3.406350 9 H 3.402999 3.622782 3.622671 2.688405 3.685124 10 H 2.678217 2.978304 2.378170 3.415437 4.231151 11 H 2.678108 2.378279 2.977869 2.691751 3.672126 12 C 2.479025 3.406766 2.677423 2.470737 2.699160 13 H 2.683638 3.679648 3.017452 2.699044 2.469736 14 H 2.704698 3.680845 2.438643 3.412656 3.693940 15 H 3.418442 4.215648 3.664858 2.675519 3.030439 16 N 1.520843 2.111893 2.111852 1.512327 2.125615 17 O 1.386590 2.086483 2.086454 2.782610 2.406673 18 H 1.948704 2.389010 2.390614 3.663740 3.252237 6 7 8 9 10 6 H 0.000000 7 H 1.786953 0.000000 8 C 2.698872 2.672879 0.000000 9 H 2.457389 3.006706 1.089812 0.000000 10 H 3.689089 3.672422 1.090500 1.784033 0.000000 11 H 3.047566 2.432109 1.090501 1.784026 1.788975 12 C 2.675366 3.412659 2.469437 2.688548 2.691606 13 H 3.030010 3.693948 3.406369 3.685169 3.672111 14 H 3.663390 4.232393 2.673014 3.007152 2.432096 15 H 2.416438 3.663419 2.698719 2.457374 3.047123 16 N 2.124516 2.128814 1.506295 2.121954 2.130212 17 O 3.758214 3.173863 3.646881 4.437848 3.935824 18 H 4.680424 3.891981 4.386161 5.266514 4.559768 11 12 13 14 15 11 H 0.000000 12 C 3.415440 0.000000 13 H 4.231177 1.087697 0.000000 14 H 3.672446 1.090459 1.786699 0.000000 15 H 3.689056 1.089774 1.792847 1.786961 0.000000 16 N 2.130208 1.512342 2.125650 2.128823 2.124529 17 O 3.935878 2.782338 2.406532 3.173201 3.758122 18 H 4.558942 3.664944 3.253797 3.893642 4.681436 16 17 18 16 N 0.000000 17 O 2.325324 0.000000 18 H 3.196279 0.967475 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 -0.879780 0.841574 -0.001096 2 1 0 -0.832665 1.471943 0.896176 3 1 0 -0.832405 1.469821 -0.899850 4 6 0 0.414931 -0.872444 1.236495 5 1 0 -0.470689 -1.503918 1.236854 6 1 0 1.321741 -1.476266 1.210033 7 1 0 0.419192 -0.228505 2.116509 8 6 0 1.574862 0.922250 -0.001148 9 1 0 2.482968 0.319729 -0.000221 10 1 0 1.544605 1.544037 -0.896500 11 1 0 1.544441 1.546518 0.892473 12 6 0 0.414943 -0.875579 -1.234240 13 1 0 -0.470514 -1.507282 -1.232879 14 1 0 0.418875 -0.233865 -2.115881 15 1 0 1.321916 -1.479096 -1.206403 16 7 0 0.385568 -0.002142 0.000031 17 8 0 -1.939200 -0.052998 -0.000232 18 1 0 -2.782570 0.421061 0.001255 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5728239 2.7358197 2.7254701 ********************************************************************** 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 -- -19.34187 -14.64140 -10.46949 -10.41283 -10.40388 Alpha occ. eigenvalues -- -10.40387 -1.23885 -1.17382 -0.92218 -0.91703 Alpha occ. eigenvalues -- -0.90691 -0.79694 -0.73183 -0.69966 -0.69919 Alpha occ. eigenvalues -- -0.66105 -0.63913 -0.60273 -0.58960 -0.58424 Alpha occ. eigenvalues -- -0.57459 -0.57120 -0.57100 -0.54091 -0.46625 Alpha virt. eigenvalues -- -0.11992 -0.09178 -0.06444 -0.06435 -0.05991 Alpha virt. eigenvalues -- -0.04482 -0.02451 -0.01988 -0.01407 -0.00487 Alpha virt. eigenvalues -- -0.00463 0.00332 0.01523 0.02201 0.04012 Alpha virt. eigenvalues -- 0.05269 0.06485 0.29046 0.29927 0.30280 Alpha virt. eigenvalues -- 0.32444 0.33193 0.37564 0.42040 0.42697 Alpha virt. eigenvalues -- 0.47075 0.52044 0.55408 0.55668 0.58000 Alpha virt. eigenvalues -- 0.62185 0.62455 0.63979 0.67183 0.67416 Alpha virt. eigenvalues -- 0.69176 0.70034 0.71258 0.72186 0.72903 Alpha virt. eigenvalues -- 0.73569 0.74558 0.75329 0.78062 0.78481 Alpha virt. eigenvalues -- 0.84817 0.89314 1.00390 1.04524 1.13611 Alpha virt. eigenvalues -- 1.16080 1.24949 1.28001 1.29337 1.31140 Alpha virt. eigenvalues -- 1.31224 1.41961 1.44995 1.56016 1.62154 Alpha virt. eigenvalues -- 1.62386 1.63665 1.64522 1.65706 1.67040 Alpha virt. eigenvalues -- 1.68235 1.70869 1.76672 1.79027 1.82915 Alpha virt. eigenvalues -- 1.82939 1.84634 1.86857 1.86994 1.88239 Alpha virt. eigenvalues -- 1.91261 1.92000 1.92633 1.92966 1.93546 Alpha virt. eigenvalues -- 1.97075 2.09942 2.11731 2.15806 2.21479 Alpha virt. eigenvalues -- 2.23411 2.23951 2.35187 2.37438 2.40697 Alpha virt. eigenvalues -- 2.43392 2.45097 2.46879 2.46972 2.47502 Alpha virt. eigenvalues -- 2.49902 2.50758 2.54053 2.63346 2.67350 Alpha virt. eigenvalues -- 2.68976 2.70137 2.71340 2.74391 2.74597 Alpha virt. eigenvalues -- 2.75409 2.83451 2.98217 3.04608 3.05591 Alpha virt. eigenvalues -- 3.07434 3.21439 3.22082 3.23064 3.24397 Alpha virt. eigenvalues -- 3.24907 3.28042 3.31203 3.32490 3.83843 Alpha virt. eigenvalues -- 4.00474 4.32683 4.33574 4.34319 4.34541 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.702934 0.385490 0.385530 -0.038956 -0.005744 0.003905 2 H 0.385490 0.577947 -0.046768 -0.007952 -0.000190 -0.000082 3 H 0.385530 -0.046768 0.577966 0.005107 0.000273 -0.000135 4 C -0.038956 -0.007952 0.005107 4.939350 0.390773 0.390346 5 H -0.005744 -0.000190 0.000273 0.390773 0.467772 -0.021792 6 H 0.003905 -0.000082 -0.000135 0.390346 -0.021792 0.505838 7 H -0.002217 0.004104 -0.000080 0.387631 -0.021471 -0.024493 8 C -0.041662 -0.001175 -0.001164 -0.042115 0.003522 -0.003235 9 H 0.003576 -0.000104 -0.000104 -0.003019 0.000018 0.003158 10 H -0.003425 -0.000774 0.004547 0.004007 -0.000179 0.000022 11 H -0.003425 0.004545 -0.000775 -0.003435 0.000012 -0.000392 12 C -0.038986 0.005106 -0.007955 -0.046420 -0.002402 -0.003527 13 H -0.005749 0.000272 -0.000188 -0.002400 0.002623 -0.000408 14 H -0.002213 -0.000080 0.004105 0.003830 0.000031 0.000045 15 H 0.003904 -0.000135 -0.000082 -0.003529 -0.000408 0.003255 16 N 0.221513 -0.036454 -0.036541 0.228374 -0.027511 -0.029370 17 O 0.251857 -0.035955 -0.036000 -0.002346 0.010250 0.000195 18 H -0.019186 -0.002124 -0.002074 0.000175 -0.000242 0.000000 7 8 9 10 11 12 1 C -0.002217 -0.041662 0.003576 -0.003425 -0.003425 -0.038986 2 H 0.004104 -0.001175 -0.000104 -0.000774 0.004545 0.005106 3 H -0.000080 -0.001164 -0.000104 0.004547 -0.000775 -0.007955 4 C 0.387631 -0.042115 -0.003019 0.004007 -0.003435 -0.046420 5 H -0.021471 0.003522 0.000018 -0.000179 0.000012 -0.002402 6 H -0.024493 -0.003235 0.003158 0.000022 -0.000392 -0.003527 7 H 0.510622 -0.002969 -0.000420 0.000013 0.003288 0.003830 8 C -0.002969 4.919935 0.392232 0.388989 0.388986 -0.042129 9 H -0.000420 0.392232 0.493753 -0.022774 -0.022775 -0.003018 10 H 0.000013 0.388989 -0.022774 0.502713 -0.023750 -0.003433 11 H 0.003288 0.388986 -0.022775 -0.023750 0.502735 0.004007 12 C 0.003830 -0.042129 -0.003018 -0.003433 0.004007 4.939350 13 H 0.000031 0.003521 0.000018 0.000012 -0.000179 0.390781 14 H -0.000202 -0.002969 -0.000419 0.003288 0.000013 0.387630 15 H 0.000045 -0.003236 0.003160 -0.000392 0.000022 0.390346 16 N -0.029463 0.240348 -0.028194 -0.028874 -0.028873 0.228421 17 O -0.000694 0.002133 -0.000078 0.000007 0.000007 -0.002349 18 H -0.000026 -0.000130 0.000004 -0.000003 -0.000003 0.000174 13 14 15 16 17 18 1 C -0.005749 -0.002213 0.003904 0.221513 0.251857 -0.019186 2 H 0.000272 -0.000080 -0.000135 -0.036454 -0.035955 -0.002124 3 H -0.000188 0.004105 -0.000082 -0.036541 -0.036000 -0.002074 4 C -0.002400 0.003830 -0.003529 0.228374 -0.002346 0.000175 5 H 0.002623 0.000031 -0.000408 -0.027511 0.010250 -0.000242 6 H -0.000408 0.000045 0.003255 -0.029370 0.000195 0.000000 7 H 0.000031 -0.000202 0.000045 -0.029463 -0.000694 -0.000026 8 C 0.003521 -0.002969 -0.003236 0.240348 0.002133 -0.000130 9 H 0.000018 -0.000419 0.003160 -0.028194 -0.000078 0.000004 10 H 0.000012 0.003288 -0.000392 -0.028874 0.000007 -0.000003 11 H -0.000179 0.000013 0.000022 -0.028873 0.000007 -0.000003 12 C 0.390781 0.387630 0.390346 0.228421 -0.002349 0.000174 13 H 0.467740 -0.021467 -0.021794 -0.027498 0.010228 -0.000241 14 H -0.021467 0.510590 -0.024493 -0.029463 -0.000695 -0.000026 15 H -0.021794 -0.024493 0.505852 -0.029370 0.000195 0.000000 16 N -0.027498 -0.029463 -0.029370 6.878270 -0.060041 0.004695 17 O 0.010228 -0.000695 0.000195 -0.060041 8.082733 0.299680 18 H -0.000241 -0.000026 0.000000 0.004695 0.299680 0.356660 Mulliken atomic charges: 1 1 C 0.202853 2 H 0.154329 3 H 0.154340 4 C -0.199422 5 H 0.204664 6 H 0.176667 7 H 0.172471 8 C -0.198880 9 H 0.184985 10 H 0.180006 11 H 0.179991 12 C -0.199426 13 H 0.204696 14 H 0.172495 15 H 0.176660 16 N -0.409971 17 O -0.519126 18 H 0.362667 Sum of Mulliken atomic charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.511522 4 C 0.354380 8 C 0.346102 12 C 0.354426 16 N -0.409971 17 O -0.156458 Sum of Mulliken charges with hydrogens summed into heavy atoms = 1.00000 Electronic spatial extent (au): = 601.2592 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.8172 Y= 1.3511 Z= 0.0022 Tot= 1.5790 Quadrupole moment (field-independent basis, Debye-Ang): XX= -24.3908 YY= -30.3464 ZZ= -31.3143 XY= -3.2061 XZ= -0.0083 YZ= 0.0009 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.2931 YY= -1.6626 ZZ= -2.6305 XY= -3.2061 XZ= -0.0083 YZ= 0.0009 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -23.7863 YYY= 0.1107 ZZZ= 0.0044 XYY= -0.8895 XXY= 9.3942 XXZ= 0.0236 XZZ= 0.5601 YZZ= -1.1647 YYZ= -0.0023 XYZ= -0.0034 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -234.4604 YYYY= -186.6715 ZZZZ= -177.3025 XXXY= -21.9831 XXXZ= -0.0742 YYYX= -0.4485 YYYZ= 0.0244 ZZZX= -0.0030 ZZZY= -0.0111 XXYY= -77.1595 XXZZ= -90.6080 YYZZ= -56.1606 XXYZ= -0.0031 YYXZ= -0.0042 ZZXY= -0.5503 N-N= 2.860160476414D+02 E-N=-1.234244930393D+03 KE= 2.866391014631D+02 1\1\GINC-CX1-15-36-1\FOpt\RB3LYP\6-31G(d,p)\C4H12N1O1(1+)\SCAN-USER-1\ 21-Nov-2012\0\\# opt b3lyp/6-31g(d,p) geom=connectivity\\(NMe3CH2OH)+ opt FINAL 2\\1,1\C,0.2517342406,1.0851229355,-1.2468616395\H,-0.119394 292,2.1157331678,-1.1776690079\H,1.3471128469,1.0788765049,-1.17754102 59\C,-1.7729872168,0.3614559807,-0.0129342669\H,-2.1191469036,-0.12870 39522,-0.9201271849\H,-2.1174340433,-0.1729126368,0.8721715334\H,-2.12 13324607,1.3944305961,0.0139049653\C,0.2487629144,1.0806822869,1.20910 0382\H,-0.1173434581,0.5631227358,2.0955477644\H,1.3392047974,1.073343 3594,1.2006096401\H,-0.1213337071,2.1064257162,1.2005908315\C,0.244321 9181,-1.0650802002,-0.0131117398\H,-0.1027919513,-1.5548550194,-0.9201 49206\H,1.3343469572,-1.0492210702,0.0132644643\H,-0.1443263957,-1.567 9106573,0.8721690408\N,-0.260661348,0.3604618239,-0.0118388914\O,-0.24 28750191,0.385355689,-2.3369616483\H,0.0459616911,0.79753547,-3.163211 6012\\Version=EM64L-G09RevC.01\State=1-A\HF=-289.3932002\RMSD=2.273e-0 9\RMSF=3.848e-06\Dipole=0.2989767,0.4254143,0.3399387\Quadrupole=-1.66 03232,-1.3591616,3.0194848,0.4197468,-1.4546114,-2.0734401\PG=C01 [X(C 4H12N1O1)]\\@ HEAVEN'S NET CASTS WIDE. THOUGH ITS MESHES ARE COARSE, NOTHING SLIPS THROUGH. -- LAO-TSU Job cpu time: 0 days 0 hours 15 minutes 28.3 seconds. File lengths (MBytes): RWF= 14 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 21 20:36:46 2012.