Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/70296/Gau-27293.inp -scrdir=/home/scan-user-1/run/70296/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 27294. 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 25-Jan-2013 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.3700173.cx1b/rwf ----------------------------------- # opt b3lyp/3-21g 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=5,11=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=5,11=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; ------------------- Title Card Required ------------------- Charge = 1 Multiplicity = 1 Symbolic Z-Matrix: C 0.39745 1.25576 1.2574 H 1.46745 1.25405 1.25838 H 0.04239 2.26513 1.25643 H 0.03918 0.75249 2.13106 C -1.65589 0.52982 0. H -2.01255 1.53863 0.00038 H -2.01257 0.02575 -0.87384 H -2.01257 0.0251 0.87346 C 0.39742 -0.92213 0. H 0.04054 -1.4266 -0.87352 H 1.46742 -0.92214 -0.00026 H 0.04096 -1.42646 0.87378 C 0.39745 1.25576 -1.2574 H 1.46745 1.25592 -1.25731 H 0.04094 0.75124 -2.13106 N -0.11589 0.5298 0. O -0.07942 2.6039 -1.25754 H -0.58054 2.76648 -2.06006 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.07 estimate D2E/DX2 ! ! R4 R(1,16) 1.54 estimate D2E/DX2 ! ! R5 R(5,6) 1.07 estimate D2E/DX2 ! ! R6 R(5,7) 1.07 estimate D2E/DX2 ! ! R7 R(5,8) 1.07 estimate D2E/DX2 ! ! R8 R(5,16) 1.54 estimate D2E/DX2 ! ! R9 R(9,10) 1.07 estimate D2E/DX2 ! ! R10 R(9,11) 1.07 estimate D2E/DX2 ! ! R11 R(9,12) 1.07 estimate D2E/DX2 ! ! R12 R(9,16) 1.54 estimate D2E/DX2 ! ! R13 R(13,14) 1.07 estimate D2E/DX2 ! ! R14 R(13,15) 1.07 estimate D2E/DX2 ! ! R15 R(13,16) 1.54 estimate D2E/DX2 ! ! R16 R(13,17) 1.43 estimate D2E/DX2 ! ! R17 R(17,18) 0.96 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.4713 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,16) 109.4712 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.4712 estimate D2E/DX2 ! ! A5 A(3,1,16) 109.4712 estimate D2E/DX2 ! ! A6 A(4,1,16) 109.4712 estimate D2E/DX2 ! ! A7 A(6,5,7) 109.4713 estimate D2E/DX2 ! ! A8 A(6,5,8) 109.4712 estimate D2E/DX2 ! ! A9 A(6,5,16) 109.4712 estimate D2E/DX2 ! ! A10 A(7,5,8) 109.4712 estimate D2E/DX2 ! ! A11 A(7,5,16) 109.4712 estimate D2E/DX2 ! ! A12 A(8,5,16) 109.4712 estimate D2E/DX2 ! ! A13 A(10,9,11) 109.4713 estimate D2E/DX2 ! ! A14 A(10,9,12) 109.4712 estimate D2E/DX2 ! ! A15 A(10,9,16) 109.4712 estimate D2E/DX2 ! ! A16 A(11,9,12) 109.4712 estimate D2E/DX2 ! ! A17 A(11,9,16) 109.4712 estimate D2E/DX2 ! ! A18 A(12,9,16) 109.4712 estimate D2E/DX2 ! ! A19 A(14,13,15) 109.4713 estimate D2E/DX2 ! ! A20 A(14,13,16) 109.4712 estimate D2E/DX2 ! ! A21 A(14,13,17) 109.4712 estimate D2E/DX2 ! ! A22 A(15,13,16) 109.4712 estimate D2E/DX2 ! ! A23 A(15,13,17) 109.4712 estimate D2E/DX2 ! ! A24 A(16,13,17) 109.4712 estimate D2E/DX2 ! ! A25 A(1,16,5) 109.4712 estimate D2E/DX2 ! ! A26 A(1,16,9) 109.4712 estimate D2E/DX2 ! ! A27 A(1,16,13) 109.4713 estimate D2E/DX2 ! ! A28 A(5,16,9) 109.4712 estimate D2E/DX2 ! ! A29 A(5,16,13) 109.4712 estimate D2E/DX2 ! ! A30 A(9,16,13) 109.4712 estimate D2E/DX2 ! ! A31 A(13,17,18) 109.5 estimate D2E/DX2 ! ! D1 D(2,1,16,5) 179.8889 estimate D2E/DX2 ! ! D2 D(2,1,16,9) 59.8889 estimate D2E/DX2 ! ! D3 D(2,1,16,13) -60.1111 estimate D2E/DX2 ! ! D4 D(3,1,16,5) -60.1111 estimate D2E/DX2 ! ! D5 D(3,1,16,9) 179.8889 estimate D2E/DX2 ! ! D6 D(3,1,16,13) 59.8889 estimate D2E/DX2 ! ! D7 D(4,1,16,5) 59.8889 estimate D2E/DX2 ! ! D8 D(4,1,16,9) -60.1111 estimate D2E/DX2 ! ! D9 D(4,1,16,13) 179.8889 estimate D2E/DX2 ! ! D10 D(6,5,16,1) 59.9786 estimate D2E/DX2 ! ! D11 D(6,5,16,9) 179.9786 estimate D2E/DX2 ! ! D12 D(6,5,16,13) -60.0214 estimate D2E/DX2 ! ! D13 D(7,5,16,1) 179.9786 estimate D2E/DX2 ! ! D14 D(7,5,16,9) -60.0214 estimate D2E/DX2 ! ! D15 D(7,5,16,13) 59.9786 estimate D2E/DX2 ! ! D16 D(8,5,16,1) -60.0214 estimate D2E/DX2 ! ! D17 D(8,5,16,9) 59.9786 estimate D2E/DX2 ! ! D18 D(8,5,16,13) 179.9786 estimate D2E/DX2 ! ! D19 D(10,9,16,1) 179.9854 estimate D2E/DX2 ! ! D20 D(10,9,16,5) 59.9855 estimate D2E/DX2 ! ! D21 D(10,9,16,13) -60.0145 estimate D2E/DX2 ! ! D22 D(11,9,16,1) -60.0145 estimate D2E/DX2 ! ! D23 D(11,9,16,5) 179.9855 estimate D2E/DX2 ! ! D24 D(11,9,16,13) 59.9855 estimate D2E/DX2 ! ! D25 D(12,9,16,1) 59.9855 estimate D2E/DX2 ! ! D26 D(12,9,16,5) -60.0145 estimate D2E/DX2 ! ! D27 D(12,9,16,13) 179.9855 estimate D2E/DX2 ! ! D28 D(14,13,16,1) 59.9888 estimate D2E/DX2 ! ! D29 D(14,13,16,5) 179.9888 estimate D2E/DX2 ! ! D30 D(14,13,16,9) -60.0112 estimate D2E/DX2 ! ! D31 D(15,13,16,1) 179.9888 estimate D2E/DX2 ! ! D32 D(15,13,16,5) -60.0112 estimate D2E/DX2 ! ! D33 D(15,13,16,9) 59.9888 estimate D2E/DX2 ! ! D34 D(17,13,16,1) -60.0112 estimate D2E/DX2 ! ! D35 D(17,13,16,5) 59.9888 estimate D2E/DX2 ! ! D36 D(17,13,16,9) 179.9888 estimate D2E/DX2 ! ! D37 D(14,13,17,18) 117.53 estimate D2E/DX2 ! ! D38 D(15,13,17,18) -2.47 estimate D2E/DX2 ! ! D39 D(16,13,17,18) -122.47 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 0.397448 1.255758 1.257405 2 1 0 1.467446 1.254051 1.258383 3 1 0 0.042392 2.265131 1.256428 4 1 0 0.039179 0.752490 2.131055 5 6 0 -1.655894 0.529820 0.000000 6 1 0 -2.012548 1.538630 0.000377 7 1 0 -2.012567 0.025748 -0.873840 8 1 0 -2.012567 0.025096 0.873463 9 6 0 0.397422 -0.922131 0.000000 10 1 0 0.040540 -1.426603 -0.873523 11 1 0 1.467422 -0.922143 -0.000256 12 1 0 0.040958 -1.426456 0.873779 13 6 0 0.397448 1.255758 -1.257405 14 1 0 1.467448 1.255915 -1.257306 15 1 0 0.040936 0.751245 -2.131056 16 7 0 -0.115894 0.529801 0.000000 17 8 0 -0.079417 2.603904 -1.257537 18 1 0 -0.580537 2.766481 -2.060063 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.747303 0.000000 4 H 1.070000 1.747303 1.747303 0.000000 5 C 2.514809 3.444313 2.733878 2.732078 0.000000 6 H 2.732804 3.711324 2.515600 3.060619 1.070000 7 H 3.444314 4.262111 3.711567 3.710419 1.070000 8 H 2.733151 3.710659 3.063866 2.514021 1.070000 9 C 2.514809 2.732077 3.444313 2.733878 2.514810 10 H 3.444314 3.710390 4.262111 3.711595 2.732860 11 H 2.733095 2.513960 3.710617 3.063782 3.444314 12 H 2.732860 3.060703 3.711365 2.515661 2.733096 13 C 2.514810 2.733878 2.732079 3.444314 2.514809 14 H 2.732887 2.515690 3.060745 3.711385 3.444314 15 H 3.444314 3.711609 3.710377 4.262112 2.733068 16 N 1.540000 2.148263 2.148263 2.148263 1.540000 17 O 2.893067 3.247268 2.539611 3.863206 2.892837 18 H 3.774167 4.182555 3.411525 4.691021 3.225353 6 7 8 9 10 6 H 0.000000 7 H 1.747303 0.000000 8 H 1.747303 1.747303 0.000000 9 C 3.444314 2.733151 2.732805 0.000000 10 H 3.710994 2.514870 3.061803 1.070000 0.000000 11 H 4.262112 3.711060 3.710926 1.070000 1.747303 12 H 3.710991 3.062684 2.514750 1.070000 1.747303 13 C 2.733151 2.732804 3.444314 2.514809 2.733095 14 H 3.711074 3.710911 4.262112 2.733068 3.062558 15 H 3.062643 2.514719 3.710970 2.732886 2.514838 16 N 2.148263 2.148263 2.148263 1.540000 2.148263 17 O 2.540502 3.245178 3.863740 3.773818 4.050536 18 H 2.793508 3.312016 4.262802 4.336602 4.401768 11 12 13 14 15 11 H 0.000000 12 H 1.747303 0.000000 13 C 2.732859 3.444314 0.000000 14 H 2.514779 3.710999 1.070000 0.000000 15 H 3.061927 3.710986 1.070000 1.747303 0.000000 16 N 2.148263 2.148263 1.540000 2.148263 2.148263 17 O 4.050491 4.560790 1.430000 2.051796 2.051796 18 H 4.694986 5.155037 1.970533 2.668421 2.110082 16 17 18 16 N 0.000000 17 O 2.425826 0.000000 18 H 3.076116 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 0.481142 1.441559 0.524768 2 1 0 0.505120 2.120762 -0.301676 3 1 0 -0.374020 1.650109 1.133129 4 1 0 1.370665 1.557893 1.107961 5 6 0 0.365478 -0.981267 1.188697 6 1 0 -0.488510 -0.773104 1.798840 7 1 0 0.306763 -1.985334 0.823592 8 1 0 1.256155 -0.864668 1.770074 9 6 0 1.626575 -0.302825 -0.878575 10 1 0 1.568364 -1.306994 -1.243481 11 1 0 1.648461 0.376316 -1.705127 12 1 0 2.517093 -0.185718 -0.297057 13 6 0 -0.884485 -0.171767 -0.837770 14 1 0 -0.862550 0.507675 -1.664073 15 1 0 -0.942724 -1.175801 -1.203043 16 7 0 0.397177 -0.003575 -0.000720 17 8 0 -2.026081 0.105853 -0.022549 18 1 0 -2.608666 -0.657139 -0.016421 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4477307 2.6038751 2.5956141 Standard basis: 3-21G (6D, 7F) There are 78 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. 78 basis functions, 126 primitive gaussians, 78 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 281.8038483703 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 78 RedAO= T NBF= 78 NBsUse= 78 1.00D-06 NBFU= 78 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+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) 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=5831904. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -287.797928772 A.U. after 13 cycles Convg = 0.8409D-08 -V/T = 2.0085 ********************************************************************** 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.22091 -14.56722 -10.40476 -10.34739 -10.34181 Alpha occ. eigenvalues -- -10.33671 -1.22695 -1.16854 -0.92472 -0.92024 Alpha occ. eigenvalues -- -0.90964 -0.81018 -0.72388 -0.70908 -0.70003 Alpha occ. eigenvalues -- -0.66594 -0.63432 -0.60765 -0.59607 -0.58538 Alpha occ. eigenvalues -- -0.58223 -0.57714 -0.57429 -0.50715 -0.45824 Alpha virt. eigenvalues -- -0.11122 -0.08591 -0.05590 -0.05194 -0.04947 Alpha virt. eigenvalues -- -0.04192 -0.00650 -0.00244 0.00354 0.01121 Alpha virt. eigenvalues -- 0.01670 0.02722 0.03171 0.04452 0.05670 Alpha virt. eigenvalues -- 0.06504 0.08050 0.43419 0.43717 0.44251 Alpha virt. eigenvalues -- 0.45453 0.46081 0.50411 0.58747 0.60121 Alpha virt. eigenvalues -- 0.60356 0.76335 0.79061 0.80096 0.81381 Alpha virt. eigenvalues -- 0.83689 0.83850 0.86905 0.87140 0.89184 Alpha virt. eigenvalues -- 0.91296 0.92446 0.94235 0.96226 1.00014 Alpha virt. eigenvalues -- 1.00776 1.22941 1.26960 1.27605 1.29023 Alpha virt. eigenvalues -- 1.43534 1.49980 1.63475 1.76224 1.77628 Alpha virt. eigenvalues -- 1.79296 2.53792 2.88903 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.355209 0.360596 0.354050 0.360441 -0.058975 -0.001238 2 H 0.360596 0.432394 -0.020305 -0.022693 0.002573 0.000006 3 H 0.354050 -0.020305 0.404562 -0.020744 -0.001198 0.002706 4 H 0.360441 -0.022693 -0.020744 0.434169 -0.001110 -0.000144 5 C -0.058975 0.002573 -0.001198 -0.001110 5.360456 0.350290 6 H -0.001238 0.000006 0.002706 -0.000144 0.350290 0.420824 7 H 0.002639 -0.000073 0.000000 -0.000004 0.359795 -0.022170 8 H -0.001074 -0.000004 -0.000079 0.002058 0.360244 -0.019417 9 C -0.060030 -0.000839 0.002417 -0.001234 -0.058365 0.002713 10 H 0.002687 -0.000017 -0.000063 0.000000 -0.000856 -0.000012 11 H -0.000865 0.002154 -0.000013 -0.000186 0.002711 -0.000064 12 H -0.000614 -0.000211 -0.000005 0.002074 -0.001184 -0.000034 13 C -0.057358 -0.000640 -0.002055 0.002626 -0.054750 -0.000036 14 H -0.002251 0.002610 0.000063 -0.000041 0.002953 0.000226 15 H 0.002997 -0.000045 0.000187 -0.000049 -0.002415 0.000084 16 N 0.189687 -0.023870 -0.023476 -0.022842 0.186560 -0.026177 17 O -0.001600 -0.000184 0.009681 0.000060 -0.000844 0.011610 18 H 0.000032 0.000007 -0.000232 -0.000003 0.000934 -0.000200 7 8 9 10 11 12 1 C 0.002639 -0.001074 -0.060030 0.002687 -0.000865 -0.000614 2 H -0.000073 -0.000004 -0.000839 -0.000017 0.002154 -0.000211 3 H 0.000000 -0.000079 0.002417 -0.000063 -0.000013 -0.000005 4 H -0.000004 0.002058 -0.001234 0.000000 -0.000186 0.002074 5 C 0.359795 0.360244 -0.058365 -0.000856 0.002711 -0.001184 6 H -0.022170 -0.019417 0.002713 -0.000012 -0.000064 -0.000034 7 H 0.442836 -0.022203 -0.001041 0.002155 -0.000020 -0.000158 8 H -0.022203 0.426374 -0.000753 -0.000172 -0.000003 0.001886 9 C -0.001041 -0.000753 5.341578 0.359889 0.360357 0.361920 10 H 0.002155 -0.000172 0.359889 0.433675 -0.022400 -0.021494 11 H -0.000020 -0.000003 0.360357 -0.022400 0.428475 -0.021514 12 H -0.000158 0.001886 0.361920 -0.021494 -0.021514 0.420170 13 C -0.001077 0.002902 -0.051134 -0.000997 -0.000544 0.002021 14 H -0.000040 -0.000035 0.001678 -0.000248 0.002592 -0.000128 15 H 0.002661 -0.000043 0.000365 0.002410 -0.000329 -0.000004 16 N -0.024091 -0.022734 0.187827 -0.023949 -0.024014 -0.021561 17 O -0.000243 0.000131 0.000913 -0.000006 0.000001 -0.000014 18 H -0.000067 -0.000002 -0.000084 -0.000004 0.000002 0.000001 13 14 15 16 17 18 1 C -0.057358 -0.002251 0.002997 0.189687 -0.001600 0.000032 2 H -0.000640 0.002610 -0.000045 -0.023870 -0.000184 0.000007 3 H -0.002055 0.000063 0.000187 -0.023476 0.009681 -0.000232 4 H 0.002626 -0.000041 -0.000049 -0.022842 0.000060 -0.000003 5 C -0.054750 0.002953 -0.002415 0.186560 -0.000844 0.000934 6 H -0.000036 0.000226 0.000084 -0.026177 0.011610 -0.000200 7 H -0.001077 -0.000040 0.002661 -0.024091 -0.000243 -0.000067 8 H 0.002902 -0.000035 -0.000043 -0.022734 0.000131 -0.000002 9 C -0.051134 0.001678 0.000365 0.187827 0.000913 -0.000084 10 H -0.000997 -0.000248 0.002410 -0.023949 -0.000006 -0.000004 11 H -0.000544 0.002592 -0.000329 -0.024014 0.000001 0.000002 12 H 0.002021 -0.000128 -0.000004 -0.021561 -0.000014 0.000001 13 C 5.090818 0.352597 0.343609 0.125289 0.267916 -0.043687 14 H 0.352597 0.469496 -0.033996 -0.040409 -0.035662 0.004134 15 H 0.343609 -0.033996 0.493359 -0.027318 -0.026187 -0.008891 16 N 0.125289 -0.040409 -0.027318 7.167332 -0.037409 0.002214 17 O 0.267916 -0.035662 -0.026187 -0.037409 8.087809 0.262964 18 H -0.043687 0.004134 -0.008891 0.002214 0.262964 0.387762 Mulliken atomic charges: 1 1 C -0.444332 2 H 0.268542 3 H 0.294505 4 H 0.267621 5 C -0.446819 6 H 0.281033 7 H 0.261101 8 H 0.272925 9 C -0.446178 10 H 0.269402 11 H 0.273661 12 H 0.278849 13 C 0.024498 14 H 0.276461 15 H 0.253604 16 N -0.541059 17 O -0.538934 18 H 0.395121 Sum of Mulliken atomic charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.386336 5 C 0.368240 9 C 0.375734 13 C 0.554562 16 N -0.541059 17 O -0.143814 Sum of Mulliken charges with hydrogens summed into heavy atoms = 1.00000 Electronic spatial extent (au): = 622.7892 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.5254 Y= -1.6923 Z= -0.6497 Tot= 2.3692 Quadrupole moment (field-independent basis, Debye-Ang): XX= -27.3260 YY= -29.9616 ZZ= -30.2332 XY= 4.6265 XZ= 0.8236 YZ= 0.1386 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.8476 YY= -0.7880 ZZ= -1.0596 XY= 4.6265 XZ= 0.8236 YZ= 0.1386 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -10.7614 YYY= 0.9851 ZZZ= -0.2101 XYY= -2.1196 XXY= -12.4311 XXZ= -2.6131 XZZ= -0.1011 YZZ= -0.7945 YYZ= 1.3493 XYZ= 0.0122 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -288.2664 YYYY= -175.6710 ZZZZ= -180.6134 XXXY= 29.7830 XXXZ= -0.5053 YYYX= 4.4233 YYYZ= 2.5055 ZZZX= 0.3548 ZZZY= -4.4041 XXYY= -85.3513 XXZZ= -81.6970 YYZZ= -57.1142 XXYZ= 2.9958 YYXZ= 0.5207 ZZXY= -0.2099 N-N= 2.818038483703D+02 E-N=-1.222342401700D+03 KE= 2.853637802083D+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 -0.005009496 -0.002434620 -0.008631063 2 1 0.015471238 -0.001970898 -0.003442788 3 1 -0.006043625 0.013210843 -0.006264467 4 1 -0.006964402 -0.010535900 0.009721139 5 6 0.011079225 0.002644496 0.000827329 6 1 0.001346424 0.015451685 -0.000775713 7 1 -0.001566553 -0.008887292 -0.013675539 8 1 -0.001008755 -0.008006363 0.013151881 9 6 -0.003234924 0.013680144 -0.002387860 10 1 -0.007082386 -0.004785715 -0.013583960 11 1 0.015656764 0.003359789 0.000305726 12 1 -0.006689234 -0.003669341 0.013299428 13 6 -0.009306107 0.022722842 -0.005297471 14 1 0.015553804 -0.004787500 0.008854752 15 1 -0.005794703 -0.018644739 -0.007917819 16 7 -0.004237885 -0.005558077 0.005794079 17 8 0.015977147 -0.009839834 0.033906215 18 1 -0.018146531 0.008050479 -0.023883870 ------------------------------------------------------------------- Cartesian Forces: Max 0.033906215 RMS 0.011107552 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.030804307 RMS 0.007617303 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=-1.73573494D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05905831 RMS(Int)= 0.00209285 Iteration 2 RMS(Cart)= 0.00196881 RMS(Int)= 0.00104068 Iteration 3 RMS(Cart)= 0.00000659 RMS(Int)= 0.00104067 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00104067 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.01547 0.00000 0.03971 0.03971 2.06172 R2 2.02201 0.01447 0.00000 0.03714 0.03714 2.05915 R3 2.02201 0.01522 0.00000 0.03907 0.03907 2.06107 R4 2.91018 -0.00870 0.00000 -0.02876 -0.02876 2.88142 R5 2.02201 0.01412 0.00000 0.03623 0.03623 2.05824 R6 2.02201 0.01588 0.00000 0.04074 0.04074 2.06275 R7 2.02201 0.01485 0.00000 0.03812 0.03812 2.06012 R8 2.91018 -0.00985 0.00000 -0.03256 -0.03256 2.87762 R9 2.02201 0.01571 0.00000 0.04031 0.04031 2.06232 R10 2.02201 0.01566 0.00000 0.04019 0.04019 2.06219 R11 2.02201 0.01482 0.00000 0.03802 0.03802 2.06003 R12 2.91018 -0.00854 0.00000 -0.02824 -0.02824 2.88194 R13 2.02201 0.01555 0.00000 0.03991 0.03991 2.06192 R14 2.02201 0.01719 0.00000 0.04411 0.04411 2.06612 R15 2.91018 -0.00638 0.00000 -0.02107 -0.02107 2.88911 R16 2.70231 -0.00096 0.00000 -0.00225 -0.00225 2.70006 R17 1.81414 0.03080 0.00000 0.05385 0.05385 1.86798 A1 1.91063 0.00453 0.00000 0.02079 0.02008 1.93071 A2 1.91063 0.00425 0.00000 0.02570 0.02546 1.93609 A3 1.91063 -0.00363 0.00000 -0.02200 -0.02244 1.88820 A4 1.91063 0.00612 0.00000 0.03750 0.03708 1.94771 A5 1.91063 -0.00696 0.00000 -0.04010 -0.04063 1.87000 A6 1.91063 -0.00431 0.00000 -0.02190 -0.02221 1.88843 A7 1.91063 0.00528 0.00000 0.02850 0.02793 1.93856 A8 1.91063 0.00569 0.00000 0.03247 0.03194 1.94257 A9 1.91063 -0.00749 0.00000 -0.04269 -0.04320 1.86743 A10 1.91063 0.00375 0.00000 0.02199 0.02177 1.93240 A11 1.91063 -0.00347 0.00000 -0.01980 -0.02016 1.89047 A12 1.91063 -0.00374 0.00000 -0.02047 -0.02082 1.88982 A13 1.91063 0.00353 0.00000 0.02220 0.02208 1.93272 A14 1.91063 0.00358 0.00000 0.01934 0.01907 1.92970 A15 1.91063 -0.00306 0.00000 -0.01653 -0.01671 1.89392 A16 1.91063 0.00358 0.00000 0.01869 0.01839 1.92902 A17 1.91063 -0.00325 0.00000 -0.01788 -0.01808 1.89255 A18 1.91063 -0.00437 0.00000 -0.02582 -0.02609 1.88454 A19 1.91063 0.00343 0.00000 0.03282 0.02769 1.93832 A20 1.91063 -0.00500 0.00000 -0.06188 -0.06265 1.84799 A21 1.91063 0.00831 0.00000 0.03939 0.03446 1.94510 A22 1.91063 -0.00584 0.00000 -0.04891 -0.04787 1.86276 A23 1.91063 0.01393 0.00000 0.10405 0.10178 2.01242 A24 1.91063 -0.01483 0.00000 -0.06547 -0.06550 1.84514 A25 1.91063 -0.00034 0.00000 -0.00403 -0.00446 1.90617 A26 1.91063 0.00150 0.00000 0.01671 0.01669 1.92732 A27 1.91063 -0.00188 0.00000 -0.02390 -0.02398 1.88665 A28 1.91063 0.00075 0.00000 0.01689 0.01686 1.92750 A29 1.91063 -0.00010 0.00000 -0.00805 -0.00826 1.90237 A30 1.91063 0.00008 0.00000 0.00240 0.00255 1.91318 A31 1.91114 0.00647 0.00000 0.03648 0.03648 1.94762 D1 3.13965 0.00115 0.00000 0.00800 0.00781 -3.13572 D2 1.04526 -0.00048 0.00000 -0.02044 -0.02061 1.02465 D3 -1.04914 -0.00034 0.00000 -0.01897 -0.01902 -1.06816 D4 -1.04914 0.00021 0.00000 -0.00455 -0.00452 -1.05366 D5 3.13965 -0.00142 0.00000 -0.03300 -0.03294 3.10671 D6 1.04526 -0.00128 0.00000 -0.03153 -0.03136 1.01390 D7 1.04526 0.00081 0.00000 0.00341 0.00341 1.04867 D8 -1.04914 -0.00083 0.00000 -0.02503 -0.02501 -1.07415 D9 3.13965 -0.00068 0.00000 -0.02356 -0.02342 3.11623 D10 1.04682 -0.00117 0.00000 -0.00624 -0.00625 1.04057 D11 3.14122 0.00092 0.00000 0.02209 0.02206 -3.11990 D12 -1.04757 0.00141 0.00000 0.03043 0.03043 -1.01714 D13 3.14122 -0.00142 0.00000 -0.00960 -0.00949 3.13173 D14 -1.04757 0.00067 0.00000 0.01874 0.01883 -1.02875 D15 1.04682 0.00116 0.00000 0.02708 0.02719 1.07401 D16 -1.04757 -0.00125 0.00000 -0.00733 -0.00741 -1.05498 D17 1.04682 0.00084 0.00000 0.02100 0.02090 1.06773 D18 3.14122 0.00133 0.00000 0.02935 0.02927 -3.11270 D19 3.14134 0.00052 0.00000 0.00625 0.00635 -3.13549 D20 1.04694 -0.00044 0.00000 -0.00938 -0.00941 1.03754 D21 -1.04745 -0.00082 0.00000 -0.01133 -0.01129 -1.05874 D22 -1.04745 0.00098 0.00000 0.01237 0.01238 -1.03507 D23 3.14134 0.00001 0.00000 -0.00326 -0.00338 3.13796 D24 1.04694 -0.00037 0.00000 -0.00521 -0.00526 1.04169 D25 1.04694 0.00069 0.00000 0.00850 0.00857 1.05552 D26 -1.04745 -0.00027 0.00000 -0.00713 -0.00718 -1.05464 D27 3.14134 -0.00066 0.00000 -0.00908 -0.00906 3.13227 D28 1.04700 0.00100 0.00000 0.01279 0.01321 1.06021 D29 3.14140 -0.00063 0.00000 -0.01172 -0.01120 3.13019 D30 -1.04739 0.00027 0.00000 0.00549 0.00594 -1.04146 D31 3.14140 -0.00144 0.00000 -0.01487 -0.01476 3.12664 D32 -1.04739 -0.00307 0.00000 -0.03938 -0.03917 -1.08656 D33 1.04700 -0.00216 0.00000 -0.02216 -0.02203 1.02497 D34 -1.04739 0.00297 0.00000 0.04253 0.04188 -1.00552 D35 1.04700 0.00133 0.00000 0.01801 0.01746 1.06446 D36 3.14140 0.00224 0.00000 0.03523 0.03460 -3.10719 D37 2.05129 0.01031 0.00000 0.10634 0.10990 2.16118 D38 -0.04311 -0.00751 0.00000 -0.02169 -0.02599 -0.06910 D39 -2.13750 0.00020 0.00000 0.01459 0.01533 -2.12218 Item Value Threshold Converged? Maximum Force 0.030804 0.000450 NO RMS Force 0.007617 0.000300 NO Maximum Displacement 0.247576 0.001800 NO RMS Displacement 0.059773 0.001200 NO Predicted change in Energy=-9.505582D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.388968 1.265998 1.218100 2 1 0 1.479724 1.247442 1.203410 3 1 0 0.021495 2.289034 1.142527 4 1 0 0.002708 0.765336 2.106756 5 6 0 -1.638962 0.533883 -0.016267 6 1 0 -1.944366 1.579040 -0.042151 7 1 0 -1.984347 0.001977 -0.904687 8 1 0 -1.991288 0.040666 0.889864 9 6 0 0.398547 -0.920370 -0.004054 10 1 0 0.024588 -1.425736 -0.896111 11 1 0 1.489532 -0.895681 -0.002695 12 1 0 0.026156 -1.408234 0.896878 13 6 0 0.396250 1.239980 -1.253716 14 1 0 1.485083 1.206906 -1.191339 15 1 0 0.034930 0.675688 -2.117672 16 7 0 -0.116326 0.515136 -0.009030 17 8 0 -0.092481 2.578658 -1.150856 18 1 0 -0.650997 2.822770 -1.929051 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091013 0.000000 3 H 1.089656 1.793057 0.000000 4 H 1.090674 1.797231 1.803260 0.000000 5 C 2.484382 3.423884 2.679641 2.693674 0.000000 6 H 2.670333 3.658658 2.402533 3.011813 1.089172 7 H 3.425872 4.242056 3.666758 3.687803 1.091560 8 H 2.697183 3.688163 3.028249 2.445811 1.090170 9 C 2.504787 2.706718 3.428861 2.730167 2.503287 10 H 3.442106 3.697471 4.237401 3.717322 2.716916 11 H 2.715591 2.459219 3.689048 3.069105 3.439667 12 H 2.717781 3.042933 3.705423 2.487722 2.716298 13 C 2.471964 2.685413 2.642525 3.416568 2.484340 14 H 2.647708 2.395098 2.959734 3.642781 3.404910 15 H 3.406051 3.666595 3.637577 4.225502 2.690340 16 N 1.524783 2.133930 2.119384 2.133850 1.522768 17 O 2.750785 3.128343 2.314406 3.729508 2.803569 18 H 3.661916 4.102919 3.189312 4.576910 3.142264 6 7 8 9 10 6 H 0.000000 7 H 1.797970 0.000000 8 H 1.799292 1.794981 0.000000 9 C 3.426039 2.709252 2.726534 0.000000 10 H 3.692520 2.464600 3.066561 1.091332 0.000000 11 H 4.232902 3.699623 3.713423 1.091266 1.795888 12 H 3.699803 3.045727 2.483836 1.090122 1.793076 13 C 2.657317 2.705867 3.425439 2.495752 2.715153 14 H 3.635964 3.683879 4.216240 2.667492 3.025064 15 H 3.006900 2.450041 3.681587 2.673388 2.430700 16 N 2.115353 2.134253 2.132747 1.525057 2.138634 17 O 2.378642 3.206094 3.769802 3.714762 4.014196 18 H 2.603855 3.283903 4.181240 4.338001 4.424159 11 12 13 14 15 11 H 0.000000 12 H 1.792599 0.000000 13 C 2.705803 3.431482 0.000000 14 H 2.415319 3.650765 1.091119 0.000000 15 H 3.009684 3.664741 1.093342 1.800897 0.000000 16 N 2.137575 2.130804 1.528849 2.107348 2.120149 17 O 3.986486 4.483592 1.428809 2.090945 2.138285 18 H 4.703147 5.132817 2.014455 2.778142 2.261865 16 17 18 16 N 0.000000 17 O 2.358486 0.000000 18 H 3.049185 0.988494 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 0.369965 1.268573 0.840386 2 1 0 0.417780 2.121939 0.162308 3 1 0 -0.568764 1.270171 1.393680 4 1 0 1.230662 1.254406 1.510138 5 6 0 0.322193 -1.213794 0.928292 6 1 0 -0.608931 -1.130207 1.487143 7 1 0 0.331942 -2.116511 0.314686 8 1 0 1.186288 -1.189613 1.592540 9 6 0 1.663618 -0.060647 -0.842943 10 1 0 1.647503 -0.979315 -1.431836 11 1 0 1.681838 0.815179 -1.493680 12 1 0 2.519775 -0.053338 -0.168179 13 6 0 -0.830571 -0.001087 -0.908123 14 1 0 -0.732078 0.885536 -1.536407 15 1 0 -0.781167 -0.914452 -1.507056 16 7 0 0.396457 -0.005996 0.003883 17 8 0 -1.959359 0.098154 -0.037787 18 1 0 -2.576409 -0.665319 -0.153885 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5404155 2.7014055 2.6955161 Standard basis: 3-21G (6D, 7F) There are 78 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. 78 basis functions, 126 primitive gaussians, 78 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 284.2562536260 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 78 RedAO= T NBF= 78 NBsUse= 78 1.00D-06 NBFU= 78 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+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=5831758. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -287.805685670 A.U. after 13 cycles Convg = 0.9158D-08 -V/T = 2.0093 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 -0.000718365 0.001265060 0.003133623 2 1 0.000151659 -0.000007494 0.000986545 3 1 0.001625738 -0.000524258 0.000061547 4 1 0.000539270 0.000441830 0.000251757 5 6 -0.001183995 0.000245130 0.000854008 6 1 -0.000387681 -0.000983397 -0.000197683 7 1 -0.000910140 -0.000570880 0.000449874 8 1 -0.000958939 0.000225412 -0.000373014 9 6 -0.000209668 0.002142069 -0.000632562 10 1 0.000127727 -0.000765955 0.000275233 11 1 0.000052025 -0.000717951 0.000144583 12 1 0.000597917 -0.000954910 -0.000178754 13 6 -0.001605129 0.009599726 -0.004092422 14 1 0.000661566 0.001180430 -0.000777278 15 1 0.000227476 0.000565913 -0.000730057 16 7 -0.001773442 -0.007822150 0.004878213 17 8 0.005198470 -0.004367756 -0.000747307 18 1 -0.001434489 0.001049182 -0.003306307 ------------------------------------------------------------------- Cartesian Forces: Max 0.009599726 RMS 0.002331215 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.012682773 RMS 0.002007608 Search for a local minimum. Step number 2 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -7.76D-03 DEPred=-9.51D-03 R= 8.16D-01 SS= 1.41D+00 RLast= 2.98D-01 DXNew= 5.0454D-01 8.9327D-01 Trust test= 8.16D-01 RLast= 2.98D-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 0.01307 Eigenvalues --- 0.04518 0.04706 0.05063 0.05654 0.05899 Eigenvalues --- 0.05952 0.05961 0.05962 0.06066 0.06072 Eigenvalues --- 0.06414 0.11065 0.13312 0.14319 0.14435 Eigenvalues --- 0.15930 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16481 Eigenvalues --- 0.23371 0.27818 0.28519 0.28519 0.30126 Eigenvalues --- 0.36990 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.38081 0.41873 0.53963 RFO step: Lambda=-1.37612642D-03 EMin= 2.29666929D-03 Quartic linear search produced a step of -0.09654. Iteration 1 RMS(Cart)= 0.04291446 RMS(Int)= 0.00116704 Iteration 2 RMS(Cart)= 0.00123317 RMS(Int)= 0.00009352 Iteration 3 RMS(Cart)= 0.00000117 RMS(Int)= 0.00009351 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009351 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06172 0.00014 -0.00383 0.00694 0.00311 2.06483 R2 2.05915 -0.00105 -0.00359 0.00365 0.00007 2.05922 R3 2.06107 -0.00019 -0.00377 0.00605 0.00228 2.06335 R4 2.88142 0.00467 0.00278 0.00988 0.01265 2.89407 R5 2.05824 -0.00083 -0.00350 0.00402 0.00052 2.05876 R6 2.06275 0.00020 -0.00393 0.00726 0.00333 2.06608 R7 2.06012 -0.00010 -0.00368 0.00610 0.00242 2.06254 R8 2.87762 0.00342 0.00314 0.00530 0.00845 2.88606 R9 2.06232 0.00009 -0.00389 0.00692 0.00303 2.06535 R10 2.06219 0.00004 -0.00388 0.00678 0.00290 2.06509 R11 2.06003 0.00007 -0.00367 0.00650 0.00283 2.06286 R12 2.88194 0.00047 0.00273 -0.00325 -0.00053 2.88141 R13 2.06192 0.00058 -0.00385 0.00803 0.00418 2.06610 R14 2.06612 0.00021 -0.00426 0.00784 0.00358 2.06970 R15 2.88911 0.01268 0.00203 0.03635 0.03838 2.92749 R16 2.70006 -0.00468 0.00022 -0.01062 -0.01041 2.68965 R17 1.86798 0.00367 -0.00520 0.01483 0.00963 1.87761 A1 1.93071 -0.00095 -0.00194 -0.00363 -0.00550 1.92521 A2 1.93609 -0.00100 -0.00246 -0.00292 -0.00536 1.93074 A3 1.88820 0.00082 0.00217 -0.00091 0.00130 1.88949 A4 1.94771 -0.00031 -0.00358 0.00790 0.00435 1.95206 A5 1.87000 0.00079 0.00392 -0.00185 0.00212 1.87212 A6 1.88843 0.00080 0.00214 0.00131 0.00348 1.89190 A7 1.93856 -0.00063 -0.00270 0.00201 -0.00063 1.93793 A8 1.94257 -0.00080 -0.00308 0.00143 -0.00161 1.94097 A9 1.86743 0.00066 0.00417 -0.00321 0.00100 1.86843 A10 1.93240 -0.00121 -0.00210 -0.00436 -0.00644 1.92596 A11 1.89047 0.00095 0.00195 0.00155 0.00353 1.89399 A12 1.88982 0.00121 0.00201 0.00269 0.00473 1.89455 A13 1.93272 -0.00067 -0.00213 0.00042 -0.00170 1.93101 A14 1.92970 -0.00102 -0.00184 -0.00242 -0.00424 1.92546 A15 1.89392 0.00079 0.00161 0.00171 0.00333 1.89725 A16 1.92902 -0.00102 -0.00178 -0.00302 -0.00477 1.92425 A17 1.89255 0.00068 0.00175 0.00060 0.00236 1.89491 A18 1.88454 0.00137 0.00252 0.00292 0.00546 1.89000 A19 1.93832 0.00034 -0.00267 -0.00322 -0.00546 1.93286 A20 1.84799 -0.00097 0.00605 -0.01095 -0.00476 1.84323 A21 1.94510 -0.00296 -0.00333 -0.01053 -0.01340 1.93170 A22 1.86276 -0.00114 0.00462 -0.00641 -0.00197 1.86079 A23 2.01242 -0.00278 -0.00983 0.00674 -0.00304 2.00938 A24 1.84514 0.00819 0.00632 0.02451 0.03080 1.87594 A25 1.90617 -0.00017 0.00043 0.00096 0.00140 1.90757 A26 1.92732 -0.00020 -0.00161 -0.00234 -0.00395 1.92337 A27 1.88665 0.00052 0.00231 0.00162 0.00391 1.89056 A28 1.92750 0.00001 -0.00163 0.00043 -0.00118 1.92631 A29 1.90237 0.00054 0.00080 0.00604 0.00684 1.90921 A30 1.91318 -0.00068 -0.00025 -0.00654 -0.00679 1.90639 A31 1.94762 -0.00022 -0.00352 0.00506 0.00154 1.94916 D1 -3.13572 -0.00069 -0.00075 -0.09272 -0.09345 3.05402 D2 1.02465 -0.00047 0.00199 -0.09238 -0.09038 0.93427 D3 -1.06816 0.00016 0.00184 -0.08402 -0.08217 -1.15033 D4 -1.05366 -0.00095 0.00044 -0.09851 -0.09809 -1.15175 D5 3.10671 -0.00072 0.00318 -0.09818 -0.09501 3.01170 D6 1.01390 -0.00009 0.00303 -0.08981 -0.08681 0.92710 D7 1.04867 -0.00043 -0.00033 -0.08944 -0.08976 0.95891 D8 -1.07415 -0.00020 0.00241 -0.08910 -0.08669 -1.16084 D9 3.11623 0.00043 0.00226 -0.08074 -0.07848 3.03775 D10 1.04057 0.00058 0.00060 0.06204 0.06264 1.10322 D11 -3.11990 0.00024 -0.00213 0.06002 0.05790 -3.06201 D12 -1.01714 -0.00026 -0.00294 0.05606 0.05312 -0.96403 D13 3.13173 0.00072 0.00092 0.06347 0.06437 -3.08708 D14 -1.02875 0.00037 -0.00182 0.06145 0.05963 -0.96912 D15 1.07401 -0.00012 -0.00262 0.05748 0.05485 1.12886 D16 -1.05498 0.00051 0.00072 0.06067 0.06140 -0.99358 D17 1.06773 0.00016 -0.00202 0.05866 0.05665 1.12438 D18 -3.11270 -0.00033 -0.00283 0.05469 0.05187 -3.06083 D19 -3.13549 -0.00021 -0.00061 -0.01321 -0.01384 3.13385 D20 1.03754 0.00013 0.00091 -0.01316 -0.01224 1.02530 D21 -1.05874 -0.00012 0.00109 -0.01673 -0.01564 -1.07438 D22 -1.03507 -0.00015 -0.00120 -0.01136 -0.01256 -1.04763 D23 3.13796 0.00018 0.00033 -0.01130 -0.01096 3.12700 D24 1.04169 -0.00006 0.00051 -0.01488 -0.01436 1.02733 D25 1.05552 -0.00022 -0.00083 -0.01296 -0.01381 1.04171 D26 -1.05464 0.00012 0.00069 -0.01290 -0.01220 -1.06684 D27 3.13227 -0.00013 0.00088 -0.01648 -0.01560 3.11667 D28 1.06021 -0.00008 -0.00128 -0.01679 -0.01812 1.04209 D29 3.13019 0.00032 0.00108 -0.01134 -0.01030 3.11990 D30 -1.04146 0.00025 -0.00057 -0.01108 -0.01170 -1.05316 D31 3.12664 -0.00072 0.00142 -0.02904 -0.02767 3.09897 D32 -1.08656 -0.00032 0.00378 -0.02359 -0.01985 -1.10641 D33 1.02497 -0.00039 0.00213 -0.02333 -0.02125 1.00372 D34 -1.00552 -0.00014 -0.00404 -0.01123 -0.01519 -1.02071 D35 1.06446 0.00026 -0.00169 -0.00578 -0.00737 1.05710 D36 -3.10719 0.00019 -0.00334 -0.00552 -0.00877 -3.11596 D37 2.16118 -0.00264 -0.01061 -0.01986 -0.03072 2.13047 D38 -0.06910 0.00195 0.00251 -0.01166 -0.00875 -0.07786 D39 -2.12218 -0.00063 -0.00148 -0.02420 -0.02584 -2.14802 Item Value Threshold Converged? Maximum Force 0.012683 0.000450 NO RMS Force 0.002008 0.000300 NO Maximum Displacement 0.156662 0.001800 NO RMS Displacement 0.042891 0.001200 NO Predicted change in Energy=-8.562977D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.387464 1.254388 1.238810 2 1 0 1.476068 1.164540 1.266609 3 1 0 0.096775 2.299529 1.135826 4 1 0 -0.059137 0.793623 2.122237 5 6 0 -1.650655 0.519551 0.001984 6 1 0 -1.968012 1.559305 -0.069406 7 1 0 -2.001383 -0.057723 -0.857723 8 1 0 -1.996518 0.064082 0.931602 9 6 0 0.404077 -0.914395 -0.017859 10 1 0 0.019142 -1.420010 -0.907066 11 1 0 1.496266 -0.882412 -0.035412 12 1 0 0.055286 -1.418208 0.885548 13 6 0 0.389345 1.263023 -1.258552 14 1 0 1.480207 1.243350 -1.187787 15 1 0 0.046430 0.688791 -2.125853 16 7 0 -0.123427 0.516140 -0.001919 17 8 0 -0.094803 2.599635 -1.188827 18 1 0 -0.627911 2.839285 -1.992309 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092659 0.000000 3 H 1.089691 1.791020 0.000000 4 H 1.091879 1.796255 1.806949 0.000000 5 C 2.494725 3.433902 2.739969 2.665243 0.000000 6 H 2.711581 3.715166 2.502770 3.005557 1.089449 7 H 3.438557 4.254336 3.732712 3.657495 1.093321 8 H 2.682271 3.658154 3.069333 2.388156 1.091450 9 C 2.506614 2.668519 3.428517 2.777032 2.505698 10 H 3.448601 3.677961 4.244338 3.752730 2.715970 11 H 2.723784 2.426042 3.668122 3.143855 3.445289 12 H 2.716230 2.972274 3.726382 2.536669 2.728705 13 C 2.497377 2.750836 2.625450 3.442558 2.510638 14 H 2.661312 2.455665 2.903201 3.678056 3.426622 15 H 3.428871 3.712007 3.638071 4.250694 2.726982 16 N 1.531478 2.141954 2.126835 2.143168 1.527237 17 O 2.817036 3.249046 2.351761 3.771750 2.857526 18 H 3.739387 4.225168 3.256031 4.630089 3.225581 6 7 8 9 10 6 H 0.000000 7 H 1.799259 0.000000 8 H 1.799589 1.793472 0.000000 9 C 3.427631 2.688029 2.760752 0.000000 10 H 3.677876 2.437373 3.105820 1.092937 0.000000 11 H 4.238438 3.686443 3.745733 1.092798 1.797411 12 H 3.724413 3.019901 2.531641 1.091617 1.792980 13 C 2.656874 2.760546 3.453488 2.506130 2.731165 14 H 3.638794 3.731381 4.239116 2.680047 3.050737 15 H 3.007448 2.521701 3.729870 2.672406 2.435822 16 N 2.120198 2.142064 2.141096 1.524777 2.142031 17 O 2.417499 3.287283 3.813368 3.737440 4.031119 18 H 2.670538 3.400936 4.257240 4.365039 4.442750 11 12 13 14 15 11 H 0.000000 12 H 1.792113 0.000000 13 C 2.706333 3.449313 0.000000 14 H 2.418076 3.662377 1.093332 0.000000 15 H 2.990092 3.675331 1.095237 1.800894 0.000000 16 N 2.140205 2.135705 1.549160 2.122913 2.137699 17 O 3.998315 4.524226 1.423303 2.078501 2.132906 18 H 4.710903 5.184117 2.014401 2.763771 2.257696 16 17 18 16 N 0.000000 17 O 2.398025 0.000000 18 H 3.100510 0.993590 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 0.420069 1.257465 0.866137 2 1 0 0.540223 2.120194 0.206467 3 1 0 -0.537063 1.308200 1.384547 4 1 0 1.256894 1.187459 1.564009 5 6 0 0.361788 -1.236199 0.909651 6 1 0 -0.575215 -1.193025 1.463781 7 1 0 0.406531 -2.131343 0.283499 8 1 0 1.220441 -1.200347 1.582476 9 6 0 1.636114 -0.050461 -0.892748 10 1 0 1.603338 -0.964773 -1.490636 11 1 0 1.628573 0.831850 -1.537478 12 1 0 2.522710 -0.045530 -0.255919 13 6 0 -0.868922 0.022538 -0.880387 14 1 0 -0.786859 0.930985 -1.483185 15 1 0 -0.830479 -0.869095 -1.515254 16 7 0 0.403129 -0.007689 0.003280 17 8 0 -1.992584 0.096743 -0.009945 18 1 0 -2.624622 -0.654748 -0.161630 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4901237 2.6480167 2.6460469 Standard basis: 3-21G (6D, 7F) There are 78 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. 78 basis functions, 126 primitive gaussians, 78 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 282.5762911536 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 78 RedAO= T NBF= 78 NBsUse= 78 1.00D-06 NBFU= 78 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+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=5831904. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. DSYEVD returned Info= 3238 IAlg= 4 N= 78 NDim= 78 NE2= 11699819 trying DSYEV. SCF Done: E(RB3LYP) = -287.806351383 A.U. after 12 cycles Convg = 0.5633D-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 0.000619284 0.000782924 0.000043702 2 1 -0.000824563 -0.000021856 0.000120822 3 1 -0.000320751 -0.000401037 -0.000047677 4 1 0.000540325 0.000695742 -0.000799038 5 6 -0.000015803 0.000451692 -0.000761885 6 1 0.000138978 -0.000413636 0.000087410 7 1 0.000205138 0.000582899 0.000795754 8 1 0.000118303 0.000504317 -0.000839916 9 6 0.000337314 0.000671833 -0.000911598 10 1 0.000455006 0.000092888 0.000955367 11 1 -0.000943321 -0.000400383 0.000021431 12 1 0.000418716 0.000067637 -0.000643864 13 6 0.000992028 0.005427229 -0.003096480 14 1 -0.000723612 -0.000719638 0.000463596 15 1 -0.000092965 0.000192956 0.001167496 16 7 -0.001437845 -0.002965278 0.002330511 17 8 0.000587476 -0.004039524 0.000215415 18 1 -0.000053708 -0.000508764 0.000898953 ------------------------------------------------------------------- Cartesian Forces: Max 0.005427229 RMS 0.001271324 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.004388946 RMS 0.000753846 Search for a local minimum. Step number 3 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -6.66D-04 DEPred=-8.56D-04 R= 7.77D-01 SS= 1.41D+00 RLast= 3.34D-01 DXNew= 8.4853D-01 1.0018D+00 Trust test= 7.77D-01 RLast= 3.34D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00228 0.00230 0.00230 0.00269 0.01343 Eigenvalues --- 0.04531 0.04723 0.05121 0.05625 0.05860 Eigenvalues --- 0.05918 0.05919 0.05953 0.06043 0.06069 Eigenvalues --- 0.06428 0.11034 0.13438 0.14305 0.14457 Eigenvalues --- 0.15679 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16033 0.16582 Eigenvalues --- 0.23834 0.26889 0.28519 0.28522 0.30916 Eigenvalues --- 0.37035 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37288 Eigenvalues --- 0.38214 0.41951 0.54415 RFO step: Lambda=-2.11947668D-04 EMin= 2.28437046D-03 Quartic linear search produced a step of -0.11572. Iteration 1 RMS(Cart)= 0.01263253 RMS(Int)= 0.00008722 Iteration 2 RMS(Cart)= 0.00009752 RMS(Int)= 0.00001297 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001297 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06483 -0.00081 -0.00036 -0.00117 -0.00153 2.06330 R2 2.05922 -0.00030 -0.00001 -0.00079 -0.00080 2.05842 R3 2.06335 -0.00116 -0.00026 -0.00221 -0.00248 2.06088 R4 2.89407 -0.00004 -0.00146 0.00348 0.00202 2.89609 R5 2.05876 -0.00044 -0.00006 -0.00100 -0.00106 2.05770 R6 2.06608 -0.00100 -0.00038 -0.00155 -0.00193 2.06414 R7 2.06254 -0.00096 -0.00028 -0.00170 -0.00198 2.06056 R8 2.88606 -0.00045 -0.00098 0.00107 0.00009 2.88615 R9 2.06535 -0.00098 -0.00035 -0.00157 -0.00193 2.06342 R10 2.06509 -0.00095 -0.00034 -0.00156 -0.00189 2.06320 R11 2.06286 -0.00070 -0.00033 -0.00098 -0.00130 2.06155 R12 2.88141 -0.00031 0.00006 -0.00100 -0.00094 2.88047 R13 2.06610 -0.00068 -0.00048 -0.00056 -0.00104 2.06506 R14 2.06970 -0.00100 -0.00041 -0.00148 -0.00190 2.06780 R15 2.92749 0.00069 -0.00444 0.01285 0.00841 2.93590 R16 2.68965 -0.00439 0.00120 -0.01229 -0.01109 2.67856 R17 1.87761 -0.00082 -0.00111 0.00123 0.00012 1.87773 A1 1.92521 0.00024 0.00064 0.00036 0.00099 1.92621 A2 1.93074 -0.00018 0.00062 -0.00206 -0.00145 1.92929 A3 1.88949 0.00016 -0.00015 0.00188 0.00173 1.89122 A4 1.95206 -0.00010 -0.00050 -0.00066 -0.00116 1.95090 A5 1.87212 -0.00048 -0.00025 -0.00214 -0.00238 1.86974 A6 1.89190 0.00037 -0.00040 0.00278 0.00238 1.89428 A7 1.93793 -0.00005 0.00007 -0.00074 -0.00067 1.93726 A8 1.94097 -0.00013 0.00019 -0.00174 -0.00155 1.93942 A9 1.86843 -0.00011 -0.00012 -0.00047 -0.00059 1.86785 A10 1.92596 -0.00013 0.00075 -0.00196 -0.00122 1.92474 A11 1.89399 0.00017 -0.00041 0.00218 0.00177 1.89577 A12 1.89455 0.00028 -0.00055 0.00300 0.00245 1.89700 A13 1.93101 -0.00037 0.00020 -0.00221 -0.00202 1.92900 A14 1.92546 -0.00038 0.00049 -0.00350 -0.00302 1.92244 A15 1.89725 0.00045 -0.00039 0.00354 0.00315 1.90040 A16 1.92425 -0.00037 0.00055 -0.00367 -0.00312 1.92113 A17 1.89491 0.00041 -0.00027 0.00304 0.00276 1.89767 A18 1.89000 0.00031 -0.00063 0.00314 0.00251 1.89251 A19 1.93286 0.00006 0.00063 0.00273 0.00335 1.93621 A20 1.84323 0.00020 0.00055 -0.00164 -0.00108 1.84215 A21 1.93170 0.00136 0.00155 0.00574 0.00728 1.93898 A22 1.86079 0.00002 0.00023 -0.00524 -0.00502 1.85577 A23 2.00938 0.00104 0.00035 0.00157 0.00189 2.01127 A24 1.87594 -0.00293 -0.00356 -0.00424 -0.00781 1.86813 A25 1.90757 0.00000 -0.00016 0.00007 -0.00019 1.90738 A26 1.92337 0.00042 0.00046 0.00656 0.00700 1.93037 A27 1.89056 -0.00053 -0.00045 -0.00788 -0.00834 1.88222 A28 1.92631 0.00040 0.00014 0.00768 0.00780 1.93411 A29 1.90921 -0.00044 -0.00079 -0.00604 -0.00684 1.90237 A30 1.90639 0.00013 0.00079 -0.00077 0.00005 1.90644 A31 1.94916 -0.00021 -0.00018 -0.00087 -0.00105 1.94811 D1 3.05402 0.00055 0.01081 -0.00731 0.00350 3.05752 D2 0.93427 -0.00021 0.01046 -0.02104 -0.01059 0.92369 D3 -1.15033 -0.00029 0.00951 -0.01916 -0.00964 -1.15997 D4 -1.15175 0.00066 0.01135 -0.00705 0.00430 -1.14745 D5 3.01170 -0.00010 0.01099 -0.02078 -0.00979 3.00190 D6 0.92710 -0.00018 0.01004 -0.01890 -0.00885 0.91825 D7 0.95891 0.00047 0.01039 -0.00751 0.00288 0.96178 D8 -1.16084 -0.00029 0.01003 -0.02124 -0.01121 -1.17205 D9 3.03775 -0.00037 0.00908 -0.01935 -0.01027 3.02748 D10 1.10322 -0.00058 -0.00725 0.00501 -0.00224 1.10098 D11 -3.06201 0.00020 -0.00670 0.01808 0.01138 -3.05062 D12 -0.96403 0.00033 -0.00615 0.01808 0.01193 -0.95210 D13 -3.08708 -0.00061 -0.00745 0.00506 -0.00240 -3.08948 D14 -0.96912 0.00017 -0.00690 0.01812 0.01123 -0.95789 D15 1.12886 0.00030 -0.00635 0.01812 0.01177 1.14063 D16 -0.99358 -0.00051 -0.00710 0.00570 -0.00141 -0.99499 D17 1.12438 0.00026 -0.00656 0.01876 0.01222 1.13659 D18 -3.06083 0.00040 -0.00600 0.01876 0.01276 -3.04807 D19 3.13385 0.00023 0.00160 -0.01048 -0.00887 3.12498 D20 1.02530 -0.00031 0.00142 -0.01982 -0.01842 1.00688 D21 -1.07438 -0.00010 0.00181 -0.01665 -0.01484 -1.08922 D22 -1.04763 0.00028 0.00145 -0.00927 -0.00780 -1.05544 D23 3.12700 -0.00025 0.00127 -0.01862 -0.01736 3.10964 D24 1.02733 -0.00004 0.00166 -0.01544 -0.01378 1.01355 D25 1.04171 0.00025 0.00160 -0.01013 -0.00852 1.03319 D26 -1.06684 -0.00029 0.00141 -0.01947 -0.01807 -1.08491 D27 3.11667 -0.00007 0.00181 -0.01630 -0.01449 3.10218 D28 1.04209 0.00034 0.00210 0.01437 0.01646 1.05855 D29 3.11990 -0.00022 0.00119 0.00636 0.00756 3.12746 D30 -1.05316 0.00008 0.00135 0.01157 0.01292 -1.04023 D31 3.09897 0.00051 0.00320 0.01422 0.01740 3.11637 D32 -1.10641 -0.00005 0.00230 0.00621 0.00851 -1.09790 D33 1.00372 0.00025 0.00246 0.01142 0.01387 1.01759 D34 -1.02071 0.00009 0.00176 0.01062 0.01238 -1.00833 D35 1.05710 -0.00047 0.00085 0.00261 0.00348 1.06058 D36 -3.11596 -0.00017 0.00102 0.00783 0.00885 -3.10711 D37 2.13047 0.00130 0.00355 0.02132 0.02489 2.15536 D38 -0.07786 -0.00081 0.00101 0.01134 0.01233 -0.06553 D39 -2.14802 0.00060 0.00299 0.01999 0.02298 -2.12504 Item Value Threshold Converged? Maximum Force 0.004389 0.000450 NO RMS Force 0.000754 0.000300 NO Maximum Displacement 0.061438 0.001800 NO RMS Displacement 0.012654 0.001200 NO Predicted change in Energy=-1.192992D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.385601 1.258477 1.236259 2 1 0 1.473091 1.167240 1.270572 3 1 0 0.096246 2.302277 1.121100 4 1 0 -0.064218 0.809303 2.122401 5 6 0 -1.650033 0.521792 -0.005057 6 1 0 -1.960538 1.562313 -0.086171 7 1 0 -2.000825 -0.059192 -0.860928 8 1 0 -2.005525 0.077037 0.924886 9 6 0 0.407981 -0.918708 -0.018913 10 1 0 0.015972 -1.430156 -0.900408 11 1 0 1.498923 -0.887052 -0.048287 12 1 0 0.072330 -1.422960 0.888384 13 6 0 0.392332 1.263377 -1.258032 14 1 0 1.482652 1.233864 -1.190935 15 1 0 0.038326 0.695207 -2.123601 16 7 0 -0.122798 0.510057 -0.000710 17 8 0 -0.088330 2.593974 -1.170860 18 1 0 -0.641971 2.835643 -1.959797 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091850 0.000000 3 H 1.089269 1.790629 0.000000 4 H 1.090569 1.793613 1.804806 0.000000 5 C 2.495471 3.434783 2.736394 2.668997 0.000000 6 H 2.710259 3.713037 2.497081 3.006800 1.088888 7 H 3.439401 4.256233 3.728630 3.661281 1.092297 8 H 2.685189 3.661805 3.067188 2.395607 1.090402 9 C 2.513184 2.673651 3.430970 2.791813 2.512101 10 H 3.454088 3.685488 4.245469 3.762842 2.717964 11 H 2.737305 2.441346 3.675158 3.167477 3.450019 12 H 2.721996 2.969401 3.732576 2.554299 2.747150 13 C 2.494305 2.751567 2.612900 3.441213 2.508217 14 H 2.663719 2.462427 2.899851 3.681202 3.424481 15 H 3.424402 3.715074 3.621341 4.248771 2.714564 16 N 1.532546 2.143574 2.125675 2.144896 1.527286 17 O 2.793275 3.230201 2.317809 3.745824 2.844636 18 H 3.709196 4.206227 3.212689 4.593930 3.192351 6 7 8 9 10 6 H 0.000000 7 H 1.797540 0.000000 8 H 1.797305 1.791009 0.000000 9 C 3.430724 2.692601 2.776198 0.000000 10 H 3.677560 2.438970 3.112842 1.091917 0.000000 11 H 4.238950 3.687001 3.762671 1.091797 1.794496 12 H 3.740878 3.036104 2.562968 1.090927 1.789695 13 C 2.645490 2.762984 3.452862 2.509414 2.743112 14 H 3.630970 3.730350 4.240558 2.676214 3.054924 15 H 2.983026 2.514278 3.721926 2.677887 2.452319 16 N 2.119395 2.142663 2.142171 1.524279 2.143162 17 O 2.397089 3.285268 3.795098 3.729912 4.034557 18 H 2.621157 3.381430 4.217889 4.354835 4.444350 11 12 13 14 15 11 H 0.000000 12 H 1.788776 0.000000 13 C 2.704140 3.453392 0.000000 14 H 2.409189 3.656678 1.092782 0.000000 15 H 2.990621 3.682369 1.094234 1.801693 0.000000 16 N 2.141064 2.136614 1.553611 2.125559 2.137032 17 O 3.987115 4.516864 1.417435 2.078049 2.128161 18 H 4.700613 5.172820 2.008551 2.769634 2.251911 16 17 18 16 N 0.000000 17 O 2.390219 0.000000 18 H 3.084788 0.993652 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 0.398706 1.193701 0.955357 2 1 0 0.525774 2.101641 0.362368 3 1 0 -0.568689 1.200228 1.455966 4 1 0 1.220159 1.081299 1.663821 5 6 0 0.351167 -1.297756 0.822096 6 1 0 -0.596846 -1.294762 1.357763 7 1 0 0.411475 -2.147135 0.137969 8 1 0 1.193565 -1.309492 1.514341 9 6 0 1.646466 0.017321 -0.881848 10 1 0 1.632657 -0.858228 -1.534157 11 1 0 1.635448 0.935221 -1.472914 12 1 0 2.529384 -0.005077 -0.241476 13 6 0 -0.862148 0.080498 -0.886540 14 1 0 -0.771766 1.023458 -1.431359 15 1 0 -0.817880 -0.772237 -1.570813 16 7 0 0.407042 -0.008604 0.005047 17 8 0 -1.980642 0.099426 -0.016060 18 1 0 -2.602592 -0.652685 -0.202745 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4862524 2.6596585 2.6569973 Standard basis: 3-21G (6D, 7F) There are 78 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. 78 basis functions, 126 primitive gaussians, 78 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 282.8343803378 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 78 RedAO= T NBF= 78 NBsUse= 78 1.00D-06 NBFU= 78 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+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=5831758. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -287.806481106 A.U. after 12 cycles Convg = 0.4844D-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 0.000269905 0.000058403 -0.000036132 2 1 -0.000247147 -0.000144163 -0.000178196 3 1 -0.000196749 -0.000230004 0.000023818 4 1 0.000057567 0.000069371 -0.000182645 5 6 0.000409763 -0.000182882 -0.000283671 6 1 0.000125489 -0.000094319 0.000275793 7 1 0.000197535 0.000129961 0.000170581 8 1 0.000159095 0.000122203 -0.000128655 9 6 -0.000283274 0.000693698 0.000026644 10 1 0.000036938 0.000250618 0.000158703 11 1 -0.000220482 0.000121591 0.000064525 12 1 -0.000047890 0.000039888 -0.000116920 13 6 0.000312009 0.001845521 -0.001064630 14 1 -0.000513737 -0.000263629 0.000413781 15 1 0.000187395 -0.000005040 0.000348003 16 7 -0.000556141 -0.001891871 0.001309050 17 8 0.000109472 -0.000616397 -0.001783904 18 1 0.000200250 0.000097052 0.000983853 ------------------------------------------------------------------- Cartesian Forces: Max 0.001891871 RMS 0.000562357 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001496761 RMS 0.000344391 Search for a local minimum. Step number 4 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.30D-04 DEPred=-1.19D-04 R= 1.09D+00 SS= 1.41D+00 RLast= 8.13D-02 DXNew= 1.4270D+00 2.4388D-01 Trust test= 1.09D+00 RLast= 8.13D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00229 0.00230 0.00244 0.00319 0.01208 Eigenvalues --- 0.04181 0.04677 0.05140 0.05669 0.05828 Eigenvalues --- 0.05893 0.05895 0.05928 0.06059 0.06066 Eigenvalues --- 0.06571 0.09587 0.13433 0.14286 0.14456 Eigenvalues --- 0.15286 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16130 0.17340 Eigenvalues --- 0.22292 0.28437 0.28519 0.29294 0.31187 Eigenvalues --- 0.36760 0.37213 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37317 Eigenvalues --- 0.37650 0.43423 0.54603 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-2.37369162D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.02504 -0.02504 Iteration 1 RMS(Cart)= 0.01054232 RMS(Int)= 0.00006712 Iteration 2 RMS(Cart)= 0.00007644 RMS(Int)= 0.00000582 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000582 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06330 -0.00024 -0.00004 -0.00058 -0.00062 2.06268 R2 2.05842 -0.00017 -0.00002 -0.00039 -0.00041 2.05800 R3 2.06088 -0.00020 -0.00006 -0.00091 -0.00097 2.05990 R4 2.89609 -0.00046 0.00005 -0.00014 -0.00009 2.89601 R5 2.05770 -0.00015 -0.00003 -0.00041 -0.00044 2.05726 R6 2.06414 -0.00027 -0.00005 -0.00078 -0.00083 2.06331 R7 2.06056 -0.00021 -0.00005 -0.00073 -0.00078 2.05978 R8 2.88615 -0.00090 0.00000 -0.00284 -0.00284 2.88332 R9 2.06342 -0.00026 -0.00005 -0.00078 -0.00083 2.06259 R10 2.06320 -0.00021 -0.00005 -0.00066 -0.00070 2.06249 R11 2.06155 -0.00011 -0.00003 -0.00017 -0.00020 2.06135 R12 2.88047 -0.00122 -0.00002 -0.00510 -0.00512 2.87535 R13 2.06506 -0.00049 -0.00003 -0.00098 -0.00101 2.06405 R14 2.06780 -0.00033 -0.00005 -0.00090 -0.00094 2.06686 R15 2.93590 0.00150 0.00021 0.01163 0.01184 2.94774 R16 2.67856 -0.00063 -0.00028 -0.00670 -0.00698 2.67158 R17 1.87773 -0.00087 0.00000 -0.00021 -0.00021 1.87752 A1 1.92621 0.00025 0.00002 0.00229 0.00231 1.92852 A2 1.92929 0.00013 -0.00004 -0.00005 -0.00009 1.92920 A3 1.89122 -0.00030 0.00004 -0.00127 -0.00122 1.89000 A4 1.95090 0.00001 -0.00003 -0.00001 -0.00004 1.95086 A5 1.86974 -0.00011 -0.00006 -0.00179 -0.00185 1.86789 A6 1.89428 0.00000 0.00006 0.00071 0.00077 1.89505 A7 1.93726 0.00018 -0.00002 0.00196 0.00194 1.93920 A8 1.93942 0.00000 -0.00004 -0.00131 -0.00135 1.93806 A9 1.86785 -0.00008 -0.00001 -0.00119 -0.00121 1.86664 A10 1.92474 0.00013 -0.00003 0.00017 0.00014 1.92488 A11 1.89577 -0.00010 0.00004 0.00054 0.00058 1.89635 A12 1.89700 -0.00015 0.00006 -0.00021 -0.00015 1.89685 A13 1.92900 0.00015 -0.00005 0.00010 0.00005 1.92905 A14 1.92244 0.00007 -0.00008 -0.00089 -0.00097 1.92147 A15 1.90040 -0.00020 0.00008 -0.00009 -0.00001 1.90039 A16 1.92113 0.00008 -0.00008 -0.00062 -0.00070 1.92043 A17 1.89767 -0.00016 0.00007 0.00003 0.00010 1.89778 A18 1.89251 0.00004 0.00006 0.00152 0.00158 1.89409 A19 1.93621 0.00022 0.00008 0.00089 0.00093 1.93715 A20 1.84215 -0.00073 -0.00003 -0.00683 -0.00687 1.83528 A21 1.93898 -0.00004 0.00018 0.00321 0.00340 1.94238 A22 1.85577 -0.00045 -0.00013 -0.00521 -0.00535 1.85042 A23 2.01127 -0.00020 0.00005 0.00211 0.00216 2.01343 A24 1.86813 0.00118 -0.00020 0.00468 0.00449 1.87261 A25 1.90738 -0.00001 0.00000 0.00046 0.00044 1.90783 A26 1.93037 0.00001 0.00018 0.00200 0.00217 1.93254 A27 1.88222 0.00001 -0.00021 -0.00277 -0.00298 1.87925 A28 1.93411 -0.00003 0.00020 0.00257 0.00276 1.93687 A29 1.90237 0.00010 -0.00017 -0.00081 -0.00098 1.90138 A30 1.90644 -0.00008 0.00000 -0.00163 -0.00163 1.90481 A31 1.94811 0.00083 -0.00003 0.00545 0.00542 1.95354 D1 3.05752 -0.00004 0.00009 0.01028 0.01036 3.06788 D2 0.92369 -0.00001 -0.00027 0.00546 0.00519 0.92887 D3 -1.15997 0.00008 -0.00024 0.00798 0.00774 -1.15223 D4 -1.14745 0.00003 0.00011 0.01132 0.01143 -1.13602 D5 3.00190 0.00006 -0.00025 0.00650 0.00625 3.00816 D6 0.91825 0.00015 -0.00022 0.00902 0.00880 0.92705 D7 0.96178 -0.00002 0.00007 0.01067 0.01074 0.97252 D8 -1.17205 0.00001 -0.00028 0.00585 0.00557 -1.16648 D9 3.02748 0.00010 -0.00026 0.00837 0.00811 3.03559 D10 1.10098 -0.00010 -0.00006 -0.01919 -0.01925 1.08173 D11 -3.05062 -0.00011 0.00028 -0.01471 -0.01442 -3.06505 D12 -0.95210 -0.00017 0.00030 -0.01565 -0.01536 -0.96746 D13 -3.08948 0.00001 -0.00006 -0.01725 -0.01731 -3.10678 D14 -0.95789 0.00000 0.00028 -0.01276 -0.01248 -0.97037 D15 1.14063 -0.00006 0.00029 -0.01371 -0.01341 1.12722 D16 -0.99499 0.00002 -0.00004 -0.01684 -0.01688 -1.01187 D17 1.13659 0.00001 0.00031 -0.01235 -0.01205 1.12454 D18 -3.04807 -0.00005 0.00032 -0.01330 -0.01298 -3.06105 D19 3.12498 0.00005 -0.00022 0.01130 0.01108 3.13606 D20 1.00688 0.00006 -0.00046 0.00764 0.00718 1.01405 D21 -1.08922 0.00001 -0.00037 0.00809 0.00772 -1.08150 D22 -1.05544 0.00002 -0.00020 0.01139 0.01119 -1.04424 D23 3.10964 0.00004 -0.00043 0.00773 0.00730 3.11694 D24 1.01355 -0.00001 -0.00034 0.00818 0.00784 1.02139 D25 1.03319 0.00005 -0.00021 0.01154 0.01133 1.04452 D26 -1.08491 0.00007 -0.00045 0.00788 0.00743 -1.07748 D27 3.10218 0.00002 -0.00036 0.00834 0.00797 3.11015 D28 1.05855 0.00009 0.00041 -0.01082 -0.01042 1.04813 D29 3.12746 0.00015 0.00019 -0.01229 -0.01212 3.11535 D30 -1.04023 0.00012 0.00032 -0.01065 -0.01034 -1.05058 D31 3.11637 -0.00022 0.00044 -0.01553 -0.01508 3.10129 D32 -1.09790 -0.00017 0.00021 -0.01700 -0.01677 -1.11468 D33 1.01759 -0.00020 0.00035 -0.01536 -0.01500 1.00259 D34 -1.00833 -0.00006 0.00031 -0.01336 -0.01305 -1.02138 D35 1.06058 -0.00001 0.00009 -0.01483 -0.01474 1.04584 D36 -3.10711 -0.00004 0.00022 -0.01319 -0.01297 -3.12008 D37 2.15536 0.00027 0.00062 0.02264 0.02326 2.17863 D38 -0.06553 0.00018 0.00031 0.01679 0.01709 -0.04843 D39 -2.12504 0.00005 0.00058 0.01881 0.01939 -2.10565 Item Value Threshold Converged? Maximum Force 0.001497 0.000450 NO RMS Force 0.000344 0.000300 NO Maximum Displacement 0.037264 0.001800 NO RMS Displacement 0.010532 0.001200 NO Predicted change in Energy=-4.040969D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.387604 1.257810 1.237592 2 1 0 1.475303 1.170801 1.265283 3 1 0 0.091162 2.299561 1.123993 4 1 0 -0.054855 0.805977 2.125452 5 6 0 -1.649153 0.525818 -0.002913 6 1 0 -1.954634 1.568802 -0.066452 7 1 0 -2.001853 -0.040565 -0.867187 8 1 0 -2.006552 0.068838 0.919858 9 6 0 0.405249 -0.917920 -0.019418 10 1 0 0.019409 -1.424261 -0.906024 11 1 0 1.496038 -0.887219 -0.040523 12 1 0 0.063164 -1.427991 0.882077 13 6 0 0.395651 1.265632 -1.259023 14 1 0 1.484686 1.239835 -1.179394 15 1 0 0.052038 0.686889 -2.121137 16 7 0 -0.123472 0.508667 0.002220 17 8 0 -0.093209 2.590098 -1.185075 18 1 0 -0.657363 2.821722 -1.969424 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091524 0.000000 3 H 1.089049 1.791621 0.000000 4 H 1.090054 1.792866 1.804172 0.000000 5 C 2.494603 3.433154 2.728512 2.673988 0.000000 6 H 2.698764 3.700863 2.477186 2.999251 1.088656 7 H 3.438805 4.255049 3.717755 3.669240 1.091859 8 H 2.691949 3.668372 3.068908 2.409554 1.089986 9 C 2.512805 2.675487 3.429027 2.789979 2.511019 10 H 3.453138 3.683551 4.241812 3.764216 2.720756 11 H 2.731914 2.437418 3.672239 3.156521 3.448233 12 H 2.728586 2.982399 3.735500 2.559399 2.744559 13 C 2.496641 2.747137 2.615433 3.445129 2.511247 14 H 2.654380 2.445669 2.893185 3.671570 3.422700 15 H 3.423392 3.705090 3.623963 4.249603 2.721556 16 N 1.532500 2.142389 2.124086 2.145044 1.525786 17 O 2.806330 3.237110 2.334566 3.760871 2.842485 18 H 3.717893 4.211548 3.225240 4.603722 3.181508 6 7 8 9 10 6 H 0.000000 7 H 1.798185 0.000000 8 H 1.795938 1.790397 0.000000 9 C 3.428563 2.698630 2.769967 0.000000 10 H 3.682411 2.449821 3.109294 1.091477 0.000000 11 H 4.235545 3.692619 3.755597 1.091425 1.793861 12 H 3.735236 3.041245 2.554536 1.090820 1.788640 13 C 2.652919 2.758208 3.456938 2.510899 2.738921 14 H 3.629846 3.727311 4.238730 2.677057 3.052732 15 H 3.004368 2.513970 3.723899 2.667844 2.436087 16 N 2.117015 2.141457 2.140443 1.521567 2.140452 17 O 2.399847 3.265633 3.801101 3.730068 4.025621 18 H 2.621836 3.348920 4.212675 4.349321 4.429132 11 12 13 14 15 11 H 0.000000 12 H 1.787946 0.000000 13 C 2.707464 3.456944 0.000000 14 H 2.412781 3.658918 1.092247 0.000000 15 H 2.981930 3.673164 1.093734 1.801418 0.000000 16 N 2.138490 2.135329 1.559878 2.125322 2.138039 17 O 3.990919 4.521350 1.413740 2.076775 2.125914 18 H 4.702557 5.168199 2.008713 2.777569 2.254724 16 17 18 16 N 0.000000 17 O 2.396443 0.000000 18 H 3.085878 0.993541 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 0.411598 1.155841 1.000564 2 1 0 0.533689 2.084529 0.440155 3 1 0 -0.551018 1.141421 1.509672 4 1 0 1.239183 1.017529 1.696403 5 6 0 0.346467 -1.327416 0.772009 6 1 0 -0.591966 -1.328445 1.323837 7 1 0 0.382092 -2.150370 0.055327 8 1 0 1.198866 -1.378990 1.449376 9 6 0 1.641982 0.042438 -0.886412 10 1 0 1.613590 -0.801822 -1.577601 11 1 0 1.638088 0.986167 -1.434653 12 1 0 2.529649 -0.019506 -0.255462 13 6 0 -0.867577 0.124104 -0.878915 14 1 0 -0.771598 1.092612 -1.374680 15 1 0 -0.819947 -0.693521 -1.603811 16 7 0 0.410351 -0.009679 0.005517 17 8 0 -1.983525 0.099914 -0.011310 18 1 0 -2.599708 -0.650961 -0.220186 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4852892 2.6567451 2.6540670 Standard basis: 3-21G (6D, 7F) There are 78 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. 78 basis functions, 126 primitive gaussians, 78 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 282.8068973573 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 78 RedAO= T NBF= 78 NBsUse= 78 1.00D-06 NBFU= 78 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+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=5831758. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -287.806525148 A.U. after 12 cycles Convg = 0.3410D-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 -0.000027726 -0.000325256 -0.000592952 2 1 -0.000055983 0.000018259 -0.000040531 3 1 0.000041914 0.000110107 0.000156156 4 1 -0.000168674 -0.000041702 0.000133480 5 6 0.000532134 -0.000042019 0.000072360 6 1 -0.000223741 -0.000055223 -0.000072339 7 1 0.000036470 0.000006992 -0.000068753 8 1 -0.000017506 -0.000044022 0.000164379 9 6 -0.000083888 0.000116068 0.000168956 10 1 -0.000071596 0.000043848 -0.000087152 11 1 0.000065295 0.000046459 -0.000009520 12 1 -0.000071455 0.000025151 0.000042905 13 6 -0.000295450 -0.000326022 -0.000025236 14 1 -0.000216418 0.000190074 0.000140931 15 1 0.000146983 -0.000015842 -0.000052300 16 7 -0.000064536 0.000094733 0.000131083 17 8 0.000291402 0.000471319 -0.000988584 18 1 0.000182776 -0.000272926 0.000927116 ------------------------------------------------------------------- Cartesian Forces: Max 0.000988584 RMS 0.000258735 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000895754 RMS 0.000165534 Search for a local minimum. Step number 5 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -4.40D-05 DEPred=-4.04D-05 R= 1.09D+00 SS= 1.41D+00 RLast= 8.19D-02 DXNew= 1.4270D+00 2.4561D-01 Trust test= 1.09D+00 RLast= 8.19D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00227 0.00232 0.00265 0.00347 0.00775 Eigenvalues --- 0.04380 0.04707 0.05196 0.05824 0.05871 Eigenvalues --- 0.05885 0.05919 0.06056 0.06072 0.06295 Eigenvalues --- 0.06608 0.09848 0.13513 0.14244 0.14471 Eigenvalues --- 0.15672 0.15992 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16064 0.16689 0.17499 Eigenvalues --- 0.21917 0.27919 0.28587 0.28645 0.31074 Eigenvalues --- 0.36723 0.37209 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37240 0.37352 Eigenvalues --- 0.38404 0.44044 0.54645 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-6.48643194D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.05483 0.04530 -0.10013 Iteration 1 RMS(Cart)= 0.00909551 RMS(Int)= 0.00012043 Iteration 2 RMS(Cart)= 0.00012033 RMS(Int)= 0.00000316 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000316 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06268 -0.00006 -0.00019 -0.00043 -0.00062 2.06206 R2 2.05800 0.00008 -0.00010 -0.00003 -0.00014 2.05787 R3 2.05990 0.00019 -0.00030 0.00003 -0.00027 2.05963 R4 2.89601 -0.00046 0.00020 -0.00122 -0.00103 2.89498 R5 2.05726 0.00001 -0.00013 -0.00022 -0.00035 2.05691 R6 2.06331 0.00004 -0.00024 -0.00028 -0.00052 2.06280 R7 2.05978 0.00017 -0.00024 0.00006 -0.00018 2.05959 R8 2.88332 -0.00033 -0.00015 -0.00198 -0.00213 2.88119 R9 2.06259 0.00008 -0.00024 -0.00019 -0.00043 2.06217 R10 2.06249 0.00007 -0.00023 -0.00015 -0.00038 2.06211 R11 2.06135 0.00004 -0.00014 -0.00001 -0.00015 2.06120 R12 2.87535 -0.00027 -0.00038 -0.00289 -0.00326 2.87208 R13 2.06405 -0.00021 -0.00016 -0.00095 -0.00111 2.06294 R14 2.06686 0.00000 -0.00024 -0.00041 -0.00065 2.06621 R15 2.94774 0.00005 0.00149 0.00585 0.00735 2.95509 R16 2.67158 0.00003 -0.00149 -0.00328 -0.00477 2.66681 R17 1.87752 -0.00090 0.00000 -0.00151 -0.00151 1.87601 A1 1.92852 -0.00008 0.00023 0.00043 0.00066 1.92918 A2 1.92920 0.00006 -0.00015 0.00012 -0.00003 1.92917 A3 1.89000 -0.00006 0.00011 -0.00064 -0.00054 1.88946 A4 1.95086 -0.00011 -0.00012 -0.00079 -0.00091 1.94995 A5 1.86789 0.00028 -0.00034 0.00099 0.00065 1.86854 A6 1.89505 -0.00008 0.00028 -0.00009 0.00019 1.89524 A7 1.93920 -0.00013 0.00004 -0.00015 -0.00011 1.93909 A8 1.93806 -0.00009 -0.00023 -0.00076 -0.00099 1.93707 A9 1.86664 0.00038 -0.00012 0.00207 0.00194 1.86858 A10 1.92488 0.00007 -0.00011 -0.00011 -0.00023 1.92465 A11 1.89635 -0.00013 0.00021 -0.00060 -0.00039 1.89596 A12 1.89685 -0.00010 0.00024 -0.00039 -0.00016 1.89670 A13 1.92905 0.00007 -0.00020 0.00021 0.00001 1.92906 A14 1.92147 0.00008 -0.00036 -0.00027 -0.00062 1.92085 A15 1.90039 -0.00012 0.00032 -0.00062 -0.00030 1.90009 A16 1.92043 0.00007 -0.00035 0.00008 -0.00027 1.92016 A17 1.89778 -0.00003 0.00028 0.00007 0.00036 1.89813 A18 1.89409 -0.00006 0.00034 0.00052 0.00086 1.89494 A19 1.93715 0.00005 0.00039 0.00044 0.00081 1.93796 A20 1.83528 -0.00002 -0.00048 -0.00327 -0.00376 1.83152 A21 1.94238 -0.00032 0.00092 -0.00229 -0.00137 1.94100 A22 1.85042 -0.00009 -0.00080 -0.00164 -0.00244 1.84798 A23 2.01343 0.00008 0.00031 0.00277 0.00308 2.01651 A24 1.87261 0.00032 -0.00054 0.00357 0.00304 1.87565 A25 1.90783 0.00003 0.00001 0.00049 0.00048 1.90831 A26 1.93254 0.00000 0.00082 0.00010 0.00091 1.93345 A27 1.87925 -0.00001 -0.00100 -0.00043 -0.00143 1.87782 A28 1.93687 -0.00015 0.00093 -0.00061 0.00032 1.93719 A29 1.90138 0.00013 -0.00074 0.00132 0.00058 1.90196 A30 1.90481 0.00000 -0.00008 -0.00085 -0.00092 1.90389 A31 1.95354 0.00014 0.00019 0.00282 0.00301 1.95655 D1 3.06788 -0.00013 0.00092 -0.00348 -0.00256 3.06532 D2 0.92887 0.00004 -0.00078 -0.00311 -0.00389 0.92499 D3 -1.15223 0.00004 -0.00054 -0.00188 -0.00242 -1.15465 D4 -1.13602 -0.00011 0.00106 -0.00277 -0.00172 -1.13774 D5 3.00816 0.00006 -0.00064 -0.00241 -0.00304 3.00511 D6 0.92705 0.00006 -0.00040 -0.00117 -0.00157 0.92547 D7 0.97252 -0.00013 0.00088 -0.00320 -0.00232 0.97020 D8 -1.16648 0.00004 -0.00082 -0.00283 -0.00365 -1.17013 D9 3.03559 0.00005 -0.00058 -0.00160 -0.00218 3.03341 D10 1.08173 0.00009 -0.00128 0.00185 0.00057 1.08230 D11 -3.06505 0.00001 0.00035 0.00191 0.00226 -3.06279 D12 -0.96746 0.00000 0.00035 0.00133 0.00168 -0.96577 D13 -3.10678 0.00008 -0.00119 0.00252 0.00133 -3.10545 D14 -0.97037 0.00000 0.00044 0.00257 0.00301 -0.96735 D15 1.12722 0.00000 0.00044 0.00200 0.00244 1.12966 D16 -1.01187 0.00003 -0.00107 0.00180 0.00073 -1.01114 D17 1.12454 -0.00005 0.00056 0.00186 0.00242 1.12696 D18 -3.06105 -0.00005 0.00057 0.00128 0.00185 -3.05921 D19 3.13606 -0.00002 -0.00028 0.00440 0.00412 3.14018 D20 1.01405 0.00005 -0.00145 0.00412 0.00267 1.01672 D21 -1.08150 -0.00002 -0.00106 0.00341 0.00235 -1.07915 D22 -1.04424 -0.00003 -0.00017 0.00434 0.00418 -1.04007 D23 3.11694 0.00004 -0.00134 0.00406 0.00272 3.11966 D24 1.02139 -0.00003 -0.00095 0.00335 0.00240 1.02379 D25 1.04452 0.00000 -0.00023 0.00478 0.00455 1.04907 D26 -1.07748 0.00006 -0.00140 0.00450 0.00309 -1.07439 D27 3.11015 -0.00001 -0.00101 0.00379 0.00277 3.11293 D28 1.04813 -0.00006 0.00108 0.01634 0.01741 1.06554 D29 3.11535 0.00004 0.00009 0.01741 0.01750 3.13284 D30 -1.05058 -0.00006 0.00073 0.01695 0.01768 -1.03290 D31 3.10129 -0.00006 0.00092 0.01457 0.01549 3.11678 D32 -1.11468 0.00005 -0.00007 0.01564 0.01558 -1.09910 D33 1.00259 -0.00005 0.00057 0.01519 0.01575 1.01834 D34 -1.02138 0.00016 0.00052 0.01891 0.01943 -1.00195 D35 1.04584 0.00027 -0.00046 0.01998 0.01952 1.06536 D36 -3.12008 0.00017 0.00017 0.01952 0.01970 -3.10038 D37 2.17863 0.00018 0.00377 0.02676 0.03053 2.20916 D38 -0.04843 0.00034 0.00217 0.02582 0.02799 -0.02044 D39 -2.10565 0.00018 0.00336 0.02370 0.02707 -2.07858 Item Value Threshold Converged? Maximum Force 0.000896 0.000450 NO RMS Force 0.000166 0.000300 YES Maximum Displacement 0.042043 0.001800 NO RMS Displacement 0.009152 0.001200 NO Predicted change in Energy=-1.969128D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.384968 1.260600 1.234767 2 1 0 1.472254 1.172921 1.263601 3 1 0 0.088695 2.301978 1.118037 4 1 0 -0.058421 0.812251 2.123752 5 6 0 -1.649340 0.521702 -0.003788 6 1 0 -1.958721 1.563116 -0.070921 7 1 0 -2.000173 -0.048846 -0.865733 8 1 0 -2.006033 0.067342 0.920433 9 6 0 0.406503 -0.916392 -0.017844 10 1 0 0.024249 -1.423357 -0.905367 11 1 0 1.497091 -0.883731 -0.035741 12 1 0 0.063017 -1.427900 0.882205 13 6 0 0.395578 1.264957 -1.263259 14 1 0 1.483875 1.223077 -1.188571 15 1 0 0.038817 0.691506 -2.123128 16 7 0 -0.124757 0.507436 0.001958 17 8 0 -0.070960 2.594386 -1.182694 18 1 0 -0.657427 2.831450 -1.947805 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091196 0.000000 3 H 1.088977 1.791701 0.000000 4 H 1.089910 1.792458 1.803439 0.000000 5 C 2.493671 3.431429 2.729219 2.672427 0.000000 6 H 2.699855 3.701998 2.480212 2.998588 1.088470 7 H 3.437390 4.252591 3.718210 3.667276 1.091586 8 H 2.690642 3.665863 3.069288 2.407501 1.089889 9 C 2.511731 2.672668 3.427701 2.791199 2.508945 10 H 3.451655 3.679919 4.239863 3.765679 2.719742 11 H 2.729316 2.432843 3.669268 3.155849 3.446199 12 H 2.730565 2.982563 3.737415 2.564072 2.741915 13 C 2.498053 2.748222 2.615370 3.447158 2.514038 14 H 2.661123 2.452712 2.903617 3.676810 3.422378 15 H 3.423325 3.708967 3.619566 4.249709 2.714832 16 N 1.531958 2.141275 2.124047 2.144603 1.524660 17 O 2.798388 3.222799 2.324727 3.756161 2.859567 18 H 3.699044 4.195163 3.199442 4.584054 3.177740 6 7 8 9 10 6 H 0.000000 7 H 1.797739 0.000000 8 H 1.795094 1.789951 0.000000 9 C 3.427107 2.695115 2.769193 0.000000 10 H 3.680692 2.447271 3.110913 1.091251 0.000000 11 H 4.234494 3.690092 3.753757 1.091224 1.793519 12 H 3.733906 3.035430 2.553073 1.090739 1.787998 13 C 2.655804 2.761111 3.459846 2.511865 2.737336 14 H 3.635414 3.722984 4.238288 2.666208 3.035512 15 H 2.993562 2.507319 3.719444 2.674463 2.440451 16 N 2.117356 2.139982 2.139271 1.519841 2.138552 17 O 2.421404 3.287705 3.814919 3.729667 4.028429 18 H 2.612419 3.357076 4.205452 4.347761 4.433367 11 12 13 14 15 11 H 0.000000 12 H 1.787544 0.000000 13 C 2.708689 3.459060 0.000000 14 H 2.401632 3.651662 1.091661 0.000000 15 H 2.994182 3.677567 1.093389 1.801155 0.000000 16 N 2.137091 2.134390 1.563766 2.125371 2.139306 17 O 3.983916 4.523334 1.411216 2.073171 2.125422 18 H 4.701118 5.164307 2.007816 2.783608 2.257178 16 17 18 16 N 0.000000 17 O 2.400345 0.000000 18 H 3.079993 0.992742 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 0.399080 0.991959 1.162958 2 1 0 0.512018 1.995016 0.748434 3 1 0 -0.563484 0.891088 1.662123 4 1 0 1.227061 0.759574 1.832547 5 6 0 0.364650 -1.428231 0.563049 6 1 0 -0.573058 -1.526181 1.106994 7 1 0 0.411521 -2.132740 -0.269435 8 1 0 1.217501 -1.570402 1.226592 9 6 0 1.639485 0.190328 -0.868686 10 1 0 1.617945 -0.538370 -1.680698 11 1 0 1.625112 1.206539 -1.266027 12 1 0 2.529582 0.041534 -0.256070 13 6 0 -0.871807 0.241474 -0.852454 14 1 0 -0.775039 1.268702 -1.209052 15 1 0 -0.821506 -0.468506 -1.682452 16 7 0 0.411790 -0.010360 0.004472 17 8 0 -1.985994 0.100465 0.002083 18 1 0 -2.590681 -0.630637 -0.290121 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4858155 2.6554555 2.6517564 Standard basis: 3-21G (6D, 7F) There are 78 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. 78 basis functions, 126 primitive gaussians, 78 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 282.8111259272 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 78 RedAO= T NBF= 78 NBsUse= 78 1.00D-06 NBFU= 78 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+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=5831758. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -287.806543225 A.U. after 12 cycles Convg = 0.7569D-08 -V/T = 2.0095 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000072274 -0.000318016 -0.000301626 2 1 0.000110405 0.000135454 0.000038106 3 1 0.000156143 0.000032762 -0.000041062 4 1 -0.000229728 -0.000266182 0.000091470 5 6 0.000502521 -0.000181856 0.000020646 6 1 -0.000194201 0.000260459 -0.000044654 7 1 -0.000119827 -0.000055633 -0.000173531 8 1 -0.000171979 -0.000053877 0.000173797 9 6 -0.000107376 -0.000424126 0.000090105 10 1 -0.000099544 -0.000182892 -0.000233527 11 1 0.000178194 0.000029329 -0.000041942 12 1 -0.000016453 0.000002032 0.000197458 13 6 -0.000378443 -0.001426839 0.000888906 14 1 0.000140914 0.000316627 -0.000027843 15 1 0.000150047 -0.000006554 -0.000362149 16 7 0.000334967 0.001350558 -0.000161128 17 8 0.000038409 0.001004097 -0.000474876 18 1 -0.000221776 -0.000215342 0.000361851 ------------------------------------------------------------------- Cartesian Forces: Max 0.001426839 RMS 0.000383238 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000790045 RMS 0.000186451 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= -1.81D-05 DEPred=-1.97D-05 R= 9.18D-01 SS= 1.41D+00 RLast= 7.49D-02 DXNew= 1.4270D+00 2.2465D-01 Trust test= 9.18D-01 RLast= 7.49D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00222 0.00239 0.00274 0.00385 0.00521 Eigenvalues --- 0.04455 0.04969 0.05283 0.05823 0.05858 Eigenvalues --- 0.05885 0.05922 0.06063 0.06068 0.06218 Eigenvalues --- 0.06630 0.11193 0.13509 0.14453 0.14638 Eigenvalues --- 0.15603 0.15994 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16062 0.16262 0.16644 0.18088 Eigenvalues --- 0.23341 0.27669 0.28526 0.30422 0.31112 Eigenvalues --- 0.36985 0.37206 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37239 0.37351 0.37478 Eigenvalues --- 0.40434 0.45031 0.53386 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-6.95260363D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.77865 0.42063 -0.13271 -0.06657 Iteration 1 RMS(Cart)= 0.00780999 RMS(Int)= 0.00006884 Iteration 2 RMS(Cart)= 0.00006753 RMS(Int)= 0.00000328 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000328 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06206 0.00010 -0.00009 -0.00036 -0.00044 2.06162 R2 2.05787 -0.00001 -0.00011 -0.00013 -0.00024 2.05763 R3 2.05963 0.00028 -0.00030 0.00023 -0.00006 2.05957 R4 2.89498 -0.00039 0.00034 -0.00166 -0.00131 2.89367 R5 2.05691 0.00031 -0.00008 0.00017 0.00009 2.05700 R6 2.06280 0.00020 -0.00018 -0.00010 -0.00028 2.06252 R7 2.05959 0.00022 -0.00025 0.00020 -0.00005 2.05954 R8 2.88119 -0.00002 -0.00009 -0.00152 -0.00161 2.87958 R9 2.06217 0.00031 -0.00020 0.00013 -0.00007 2.06210 R10 2.06211 0.00018 -0.00018 -0.00004 -0.00022 2.06190 R11 2.06120 0.00017 -0.00009 0.00009 -0.00001 2.06119 R12 2.87208 0.00052 -0.00036 -0.00111 -0.00147 2.87061 R13 2.06294 0.00013 -0.00003 -0.00069 -0.00071 2.06223 R14 2.06621 0.00024 -0.00017 -0.00015 -0.00032 2.06588 R15 2.95509 -0.00056 0.00129 0.00334 0.00464 2.95972 R16 2.66681 0.00079 -0.00107 -0.00183 -0.00290 2.66391 R17 1.87601 -0.00020 0.00030 -0.00155 -0.00124 1.87477 A1 1.92918 -0.00015 0.00038 -0.00025 0.00013 1.92931 A2 1.92917 0.00009 -0.00011 0.00041 0.00030 1.92947 A3 1.88946 0.00020 -0.00001 0.00034 0.00033 1.88979 A4 1.94995 0.00014 0.00012 -0.00026 -0.00015 1.94980 A5 1.86854 0.00008 -0.00067 0.00097 0.00030 1.86883 A6 1.89524 -0.00037 0.00027 -0.00119 -0.00092 1.89432 A7 1.93909 -0.00011 0.00037 -0.00078 -0.00041 1.93868 A8 1.93707 -0.00011 -0.00015 -0.00101 -0.00116 1.93591 A9 1.86858 0.00012 -0.00071 0.00204 0.00133 1.86991 A10 1.92465 -0.00006 0.00000 -0.00025 -0.00025 1.92440 A11 1.89596 0.00004 0.00032 -0.00028 0.00004 1.89601 A12 1.89670 0.00014 0.00017 0.00038 0.00055 1.89725 A13 1.92906 -0.00002 -0.00013 0.00004 -0.00008 1.92898 A14 1.92085 0.00003 -0.00026 -0.00012 -0.00037 1.92047 A15 1.90009 0.00010 0.00027 0.00011 0.00039 1.90048 A16 1.92016 0.00003 -0.00029 -0.00014 -0.00043 1.91973 A17 1.89813 -0.00004 0.00013 0.00004 0.00016 1.89829 A18 1.89494 -0.00011 0.00029 0.00007 0.00036 1.89531 A19 1.93796 -0.00008 0.00023 0.00023 0.00044 1.93840 A20 1.83152 0.00032 -0.00061 -0.00069 -0.00130 1.83022 A21 1.94100 -0.00018 0.00147 -0.00231 -0.00084 1.94016 A22 1.84798 0.00012 -0.00086 -0.00067 -0.00154 1.84644 A23 2.01651 -0.00011 -0.00012 0.00129 0.00116 2.01767 A24 1.87565 0.00000 -0.00030 0.00215 0.00186 1.87751 A25 1.90831 0.00006 -0.00003 0.00033 0.00029 1.90860 A26 1.93345 -0.00015 0.00070 -0.00010 0.00059 1.93404 A27 1.87782 0.00018 -0.00083 0.00085 0.00002 1.87784 A28 1.93719 -0.00003 0.00100 -0.00106 -0.00007 1.93712 A29 1.90196 -0.00017 -0.00078 -0.00010 -0.00088 1.90108 A30 1.90389 0.00011 -0.00012 0.00013 0.00002 1.90391 A31 1.95655 -0.00008 0.00034 0.00167 0.00201 1.95856 D1 3.06532 -0.00001 0.00287 -0.00654 -0.00368 3.06164 D2 0.92499 0.00008 0.00119 -0.00537 -0.00418 0.92081 D3 -1.15465 -0.00008 0.00144 -0.00599 -0.00456 -1.15921 D4 -1.13774 -0.00003 0.00294 -0.00613 -0.00318 -1.14092 D5 3.00511 0.00006 0.00127 -0.00495 -0.00368 3.00143 D6 0.92547 -0.00010 0.00151 -0.00558 -0.00406 0.92141 D7 0.97020 -0.00003 0.00285 -0.00655 -0.00370 0.96650 D8 -1.17013 0.00007 0.00117 -0.00537 -0.00420 -1.17434 D9 3.03341 -0.00010 0.00142 -0.00600 -0.00458 3.02883 D10 1.08230 0.00013 -0.00411 0.00330 -0.00081 1.08149 D11 -3.06279 -0.00004 -0.00262 0.00270 0.00009 -3.06270 D12 -0.96577 -0.00003 -0.00264 0.00214 -0.00050 -0.96627 D13 -3.10545 0.00009 -0.00390 0.00338 -0.00052 -3.10598 D14 -0.96735 -0.00008 -0.00241 0.00278 0.00037 -0.96698 D15 1.12966 -0.00007 -0.00243 0.00222 -0.00021 1.12945 D16 -1.01114 0.00011 -0.00362 0.00314 -0.00048 -1.01162 D17 1.12696 -0.00005 -0.00212 0.00254 0.00041 1.12738 D18 -3.05921 -0.00004 -0.00215 0.00198 -0.00017 -3.05938 D19 3.14018 -0.00011 0.00070 -0.00533 -0.00462 3.13556 D20 1.01672 -0.00006 -0.00039 -0.00496 -0.00535 1.01137 D21 -1.07915 0.00010 0.00003 -0.00426 -0.00423 -1.08338 D22 -1.04007 -0.00009 0.00079 -0.00519 -0.00440 -1.04446 D23 3.11966 -0.00004 -0.00030 -0.00482 -0.00512 3.11454 D24 1.02379 0.00011 0.00011 -0.00412 -0.00400 1.01979 D25 1.04907 -0.00014 0.00068 -0.00529 -0.00461 1.04446 D26 -1.07439 -0.00009 -0.00041 -0.00492 -0.00533 -1.07972 D27 3.11293 0.00007 0.00001 -0.00422 -0.00421 3.10871 D28 1.06554 -0.00016 -0.00483 -0.00596 -0.01080 1.05474 D29 3.13284 -0.00009 -0.00578 -0.00514 -0.01092 3.12192 D30 -1.03290 -0.00016 -0.00511 -0.00642 -0.01154 -1.04444 D31 3.11678 -0.00005 -0.00527 -0.00632 -0.01159 3.10519 D32 -1.09910 0.00002 -0.00622 -0.00549 -0.01171 -1.11081 D33 1.01834 -0.00004 -0.00555 -0.00677 -0.01232 1.00602 D34 -1.00195 -0.00012 -0.00608 -0.00398 -0.01006 -1.01200 D35 1.06536 -0.00004 -0.00703 -0.00316 -0.01018 1.05517 D36 -3.10038 -0.00011 -0.00636 -0.00444 -0.01079 -3.11118 D37 2.20916 0.00003 -0.00047 0.03116 0.03069 2.23986 D38 -0.02044 0.00040 -0.00197 0.03181 0.02984 0.00940 D39 -2.07858 0.00031 -0.00060 0.03036 0.02976 -2.04882 Item Value Threshold Converged? Maximum Force 0.000790 0.000450 NO RMS Force 0.000186 0.000300 YES Maximum Displacement 0.041705 0.001800 NO RMS Displacement 0.007790 0.001200 NO Predicted change in Energy=-1.657513D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.386594 1.258787 1.236063 2 1 0 1.473110 1.165788 1.268198 3 1 0 0.095691 2.301469 1.118636 4 1 0 -0.061998 0.812459 2.123410 5 6 0 -1.647064 0.525356 -0.004776 6 1 0 -1.955697 1.567129 -0.070573 7 1 0 -1.998018 -0.043263 -0.867761 8 1 0 -2.006304 0.070623 0.918245 9 6 0 0.404708 -0.916098 -0.018856 10 1 0 0.018267 -1.422776 -0.904681 11 1 0 1.495176 -0.885787 -0.040706 12 1 0 0.063838 -1.427113 0.882463 13 6 0 0.399476 1.267384 -1.263395 14 1 0 1.487115 1.232925 -1.181205 15 1 0 0.051848 0.687741 -2.122636 16 7 0 -0.123373 0.508054 0.002735 17 8 0 -0.074657 2.592945 -1.190715 18 1 0 -0.679496 2.816871 -1.944543 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090962 0.000000 3 H 1.088852 1.791487 0.000000 4 H 1.089876 1.792425 1.803216 0.000000 5 C 2.492663 3.430176 2.730169 2.669090 0.000000 6 H 2.699760 3.702716 2.482270 2.994860 1.088519 7 H 3.436246 4.251218 3.718488 3.664360 1.091439 8 H 2.690484 3.664448 3.071679 2.404802 1.089864 9 C 2.511030 2.670625 3.426677 2.791957 2.507541 10 H 3.450976 3.679489 4.239081 3.764579 2.716317 11 H 2.730987 2.433655 3.668955 3.161049 3.444749 12 H 2.728234 2.976235 3.736190 2.563487 2.743450 13 C 2.499506 2.751722 2.614515 3.448241 2.514569 14 H 2.656124 2.450362 2.892596 3.673829 3.421654 15 H 3.423304 3.707597 3.621034 4.249403 2.719927 16 N 1.531262 2.140740 2.123572 2.143290 1.523808 17 O 2.807486 3.237068 2.333897 3.762142 2.855493 18 H 3.698706 4.204937 3.201502 4.576812 3.154350 6 7 8 9 10 6 H 0.000000 7 H 1.797404 0.000000 8 H 1.794395 1.789652 0.000000 9 C 3.426457 2.693617 2.768529 0.000000 10 H 3.678560 2.443322 3.106797 1.091214 0.000000 11 H 4.233937 3.687313 3.754287 1.091108 1.793342 12 H 3.735276 3.038021 2.555382 1.090736 1.787731 13 C 2.656975 2.760851 3.461152 2.513264 2.740613 14 H 3.632926 3.724655 4.238232 2.672257 3.047414 15 H 3.002420 2.512176 3.723410 2.668839 2.436970 16 N 2.117646 2.139160 2.138909 1.519061 2.138124 17 O 2.417711 3.279208 3.813277 3.730472 4.026967 18 H 2.588881 3.328412 4.183044 4.338067 4.420723 11 12 13 14 15 11 H 0.000000 12 H 1.787178 0.000000 13 C 2.707706 3.460878 0.000000 14 H 2.406189 3.655167 1.091284 0.000000 15 H 2.982218 3.674694 1.093218 1.800975 0.000000 16 N 2.136442 2.133973 1.566218 2.126223 2.140139 17 O 3.986035 4.525275 1.409680 2.070960 2.124684 18 H 4.697177 5.153243 2.007251 2.790300 2.258269 16 17 18 16 N 0.000000 17 O 2.402803 0.000000 18 H 3.071123 0.992084 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 0.408630 1.007930 1.148659 2 1 0 0.530599 2.003948 0.720560 3 1 0 -0.554478 0.922613 1.649403 4 1 0 1.234611 0.776744 1.821071 5 6 0 0.357843 -1.419099 0.582689 6 1 0 -0.578550 -1.504812 1.131045 7 1 0 0.397914 -2.135201 -0.240008 8 1 0 1.211365 -1.558167 1.245987 9 6 0 1.638153 0.170272 -0.874179 10 1 0 1.612484 -0.572729 -1.672951 11 1 0 1.626662 1.179115 -1.289656 12 1 0 2.529413 0.029477 -0.261367 13 6 0 -0.874134 0.237147 -0.853325 14 1 0 -0.776915 1.262312 -1.214552 15 1 0 -0.822599 -0.477037 -1.679407 16 7 0 0.412484 -0.010153 0.004869 17 8 0 -1.987706 0.101813 0.000397 18 1 0 -2.579202 -0.647190 -0.270447 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4869537 2.6543161 2.6508891 Standard basis: 3-21G (6D, 7F) There are 78 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. 78 basis functions, 126 primitive gaussians, 78 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 282.8216612720 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 78 RedAO= T NBF= 78 NBsUse= 78 1.00D-06 NBFU= 78 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+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=5831758. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -287.806562383 A.U. after 10 cycles Convg = 0.4882D-08 -V/T = 2.0095 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000182177 -0.000373908 -0.000269455 2 1 0.000267211 0.000137033 0.000077106 3 1 0.000076582 0.000191982 -0.000048874 4 1 -0.000155383 -0.000178944 0.000217662 5 6 0.000177189 -0.000168311 0.000107409 6 1 -0.000116447 0.000237601 -0.000020398 7 1 -0.000179560 -0.000134940 -0.000269355 8 1 -0.000159074 -0.000118300 0.000193415 9 6 0.000008058 -0.000679571 0.000131575 10 1 -0.000101258 -0.000134233 -0.000261589 11 1 0.000279031 0.000032288 -0.000034418 12 1 -0.000035064 -0.000019667 0.000218451 13 6 -0.000726363 -0.001991935 0.001230007 14 1 0.000261601 0.000434123 -0.000056150 15 1 0.000097942 -0.000015810 -0.000463674 16 7 0.000408821 0.001569925 -0.000682418 17 8 0.000560320 0.001393318 0.000064735 18 1 -0.000481429 -0.000180651 -0.000134027 ------------------------------------------------------------------- Cartesian Forces: Max 0.001991935 RMS 0.000503132 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001104278 RMS 0.000232296 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= -1.92D-05 DEPred=-1.66D-05 R= 1.16D+00 SS= 1.41D+00 RLast= 6.51D-02 DXNew= 1.4270D+00 1.9521D-01 Trust test= 1.16D+00 RLast= 6.51D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00160 0.00239 0.00283 0.00360 0.00555 Eigenvalues --- 0.04371 0.04831 0.05189 0.05818 0.05871 Eigenvalues --- 0.05888 0.05936 0.06064 0.06074 0.06363 Eigenvalues --- 0.06644 0.11264 0.13488 0.14419 0.14617 Eigenvalues --- 0.15834 0.15967 0.16000 0.16000 0.16000 Eigenvalues --- 0.16014 0.16061 0.16513 0.16778 0.18113 Eigenvalues --- 0.24219 0.27529 0.28526 0.29831 0.34107 Eigenvalues --- 0.37193 0.37215 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37238 0.37344 0.37435 0.37512 Eigenvalues --- 0.40956 0.46430 0.62128 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-8.87766828D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.95363 -0.74710 -0.32075 0.05400 0.06023 Iteration 1 RMS(Cart)= 0.01210002 RMS(Int)= 0.00039614 Iteration 2 RMS(Cart)= 0.00040849 RMS(Int)= 0.00000407 Iteration 3 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000406 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06162 0.00026 -0.00039 0.00018 -0.00021 2.06141 R2 2.05763 0.00017 -0.00016 0.00028 0.00013 2.05776 R3 2.05957 0.00031 0.00014 0.00025 0.00039 2.05995 R4 2.89367 -0.00013 -0.00158 -0.00096 -0.00254 2.89113 R5 2.05700 0.00026 0.00013 0.00041 0.00054 2.05754 R6 2.06252 0.00034 -0.00016 0.00038 0.00022 2.06274 R7 2.05954 0.00026 0.00013 0.00021 0.00033 2.05988 R8 2.87958 0.00028 -0.00166 -0.00043 -0.00209 2.87749 R9 2.06210 0.00031 0.00006 0.00024 0.00029 2.06239 R10 2.06190 0.00028 -0.00009 0.00024 0.00015 2.06204 R11 2.06119 0.00020 0.00006 0.00027 0.00033 2.06153 R12 2.87061 0.00080 -0.00144 0.00104 -0.00040 2.87021 R13 2.06223 0.00024 -0.00073 -0.00021 -0.00094 2.06129 R14 2.06588 0.00034 -0.00022 0.00026 0.00004 2.06592 R15 2.95972 -0.00079 0.00408 0.00261 0.00669 2.96641 R16 2.66391 0.00110 -0.00229 -0.00104 -0.00333 2.66058 R17 1.87477 0.00035 -0.00148 -0.00006 -0.00155 1.87322 A1 1.92931 -0.00015 -0.00006 -0.00052 -0.00058 1.92873 A2 1.92947 -0.00002 0.00038 0.00004 0.00042 1.92989 A3 1.88979 0.00022 0.00024 0.00143 0.00167 1.89146 A4 1.94980 0.00005 -0.00026 -0.00026 -0.00051 1.94929 A5 1.86883 0.00002 0.00077 -0.00073 0.00004 1.86888 A6 1.89432 -0.00012 -0.00107 0.00007 -0.00099 1.89332 A7 1.93868 -0.00007 -0.00060 -0.00020 -0.00080 1.93788 A8 1.93591 -0.00005 -0.00107 -0.00144 -0.00251 1.93340 A9 1.86991 0.00003 0.00184 0.00026 0.00210 1.87202 A10 1.92440 -0.00007 -0.00023 -0.00047 -0.00070 1.92370 A11 1.89601 0.00009 -0.00021 0.00102 0.00081 1.89682 A12 1.89725 0.00010 0.00036 0.00094 0.00130 1.89855 A13 1.92898 0.00000 0.00004 -0.00014 -0.00010 1.92888 A14 1.92047 0.00006 -0.00019 0.00006 -0.00013 1.92034 A15 1.90048 0.00002 0.00012 0.00030 0.00042 1.90090 A16 1.91973 0.00003 -0.00020 -0.00051 -0.00071 1.91902 A17 1.89829 -0.00003 0.00005 0.00004 0.00009 1.89839 A18 1.89531 -0.00009 0.00019 0.00027 0.00046 1.89577 A19 1.93840 -0.00004 0.00028 0.00017 0.00046 1.93886 A20 1.83022 0.00029 -0.00117 -0.00019 -0.00135 1.82886 A21 1.94016 -0.00045 -0.00191 -0.00501 -0.00691 1.93325 A22 1.84644 0.00008 -0.00106 -0.00002 -0.00109 1.84535 A23 2.01767 -0.00015 0.00138 0.00106 0.00243 2.02010 A24 1.87751 0.00037 0.00236 0.00439 0.00675 1.88425 A25 1.90860 0.00004 0.00034 0.00038 0.00073 1.90933 A26 1.93404 -0.00007 0.00008 0.00079 0.00088 1.93492 A27 1.87784 0.00008 0.00057 -0.00040 0.00017 1.87801 A28 1.93712 -0.00008 -0.00078 -0.00034 -0.00112 1.93600 A29 1.90108 -0.00003 -0.00019 -0.00056 -0.00076 1.90033 A30 1.90391 0.00006 0.00001 0.00011 0.00011 1.90402 A31 1.95856 -0.00031 0.00199 -0.00009 0.00190 1.96046 D1 3.06164 -0.00003 -0.00543 0.00141 -0.00403 3.05762 D2 0.92081 0.00009 -0.00474 0.00105 -0.00369 0.91712 D3 -1.15921 0.00001 -0.00515 0.00072 -0.00443 -1.16364 D4 -1.14092 -0.00007 -0.00495 0.00117 -0.00379 -1.14471 D5 3.00143 0.00004 -0.00427 0.00081 -0.00345 2.99798 D6 0.92141 -0.00004 -0.00467 0.00048 -0.00420 0.91722 D7 0.96650 -0.00006 -0.00541 0.00048 -0.00493 0.96157 D8 -1.17434 0.00005 -0.00472 0.00013 -0.00459 -1.17893 D9 3.02883 -0.00003 -0.00513 -0.00021 -0.00533 3.02350 D10 1.08149 0.00007 0.00168 -0.01402 -0.01234 1.06915 D11 -3.06270 -0.00004 0.00151 -0.01299 -0.01148 -3.07418 D12 -0.96627 -0.00003 0.00091 -0.01343 -0.01252 -0.97879 D13 -3.10598 0.00004 0.00190 -0.01355 -0.01165 -3.11763 D14 -0.96698 -0.00007 0.00173 -0.01252 -0.01079 -0.97777 D15 1.12945 -0.00005 0.00113 -0.01296 -0.01183 1.11762 D16 -1.01162 0.00006 0.00170 -0.01296 -0.01126 -1.02288 D17 1.12738 -0.00005 0.00154 -0.01194 -0.01040 1.11698 D18 -3.05938 -0.00003 0.00093 -0.01238 -0.01144 -3.07082 D19 3.13556 -0.00006 -0.00429 -0.00628 -0.01057 3.12499 D20 1.01137 -0.00001 -0.00426 -0.00707 -0.01133 1.00005 D21 -1.08338 0.00004 -0.00354 -0.00623 -0.00977 -1.09315 D22 -1.04446 -0.00006 -0.00414 -0.00625 -0.01039 -1.05485 D23 3.11454 -0.00001 -0.00411 -0.00704 -0.01115 3.10339 D24 1.01979 0.00004 -0.00339 -0.00620 -0.00959 1.01020 D25 1.04446 -0.00008 -0.00424 -0.00668 -0.01092 1.03354 D26 -1.07972 -0.00003 -0.00421 -0.00748 -0.01168 -1.09140 D27 3.10871 0.00001 -0.00348 -0.00664 -0.01012 3.09859 D28 1.05474 -0.00015 -0.00650 -0.00034 -0.00684 1.04790 D29 3.12192 -0.00007 -0.00588 -0.00042 -0.00629 3.11562 D30 -1.04444 -0.00014 -0.00695 -0.00111 -0.00806 -1.05249 D31 3.10519 -0.00002 -0.00718 -0.00024 -0.00742 3.09777 D32 -1.11081 0.00005 -0.00655 -0.00032 -0.00688 -1.11769 D33 1.00602 -0.00002 -0.00762 -0.00101 -0.00864 0.99738 D34 -1.01200 0.00006 -0.00483 0.00345 -0.00138 -1.01339 D35 1.05517 0.00013 -0.00421 0.00337 -0.00084 1.05434 D36 -3.11118 0.00006 -0.00528 0.00267 -0.00260 -3.11378 D37 2.23986 -0.00010 0.03142 0.04032 0.07174 2.31160 D38 0.00940 0.00050 0.03154 0.04370 0.07526 0.08465 D39 -2.04882 0.00022 0.03037 0.03996 0.07031 -1.97851 Item Value Threshold Converged? Maximum Force 0.001104 0.000450 NO RMS Force 0.000232 0.000300 YES Maximum Displacement 0.064723 0.001800 NO RMS Displacement 0.012050 0.001200 NO Predicted change in Energy=-2.104754D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.387171 1.258808 1.235778 2 1 0 1.473001 1.161354 1.273627 3 1 0 0.101803 2.302765 1.115517 4 1 0 -0.068289 0.816215 2.121749 5 6 0 -1.644147 0.528569 -0.008049 6 1 0 -1.953456 1.571103 -0.062283 7 1 0 -1.994608 -0.029805 -0.878041 8 1 0 -2.007701 0.064599 0.908874 9 6 0 0.402774 -0.916247 -0.017834 10 1 0 0.007945 -1.425586 -0.898611 11 1 0 1.493179 -0.888770 -0.048647 12 1 0 0.068650 -1.423611 0.888275 13 6 0 0.405384 1.268665 -1.265598 14 1 0 1.492132 1.238071 -1.176938 15 1 0 0.064148 0.684118 -2.124105 16 7 0 -0.121611 0.509056 0.003029 17 8 0 -0.063414 2.594790 -1.203483 18 1 0 -0.713746 2.798399 -1.923358 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090852 0.000000 3 H 1.088919 1.791090 0.000000 4 H 1.090081 1.792764 1.803126 0.000000 5 C 2.491306 3.429245 2.731028 2.664978 0.000000 6 H 2.694629 3.700427 2.479241 2.982232 1.088802 7 H 3.435349 4.251217 3.716194 3.664041 1.091555 8 H 2.696000 3.667588 3.082547 2.407761 1.090040 9 C 2.510509 2.670147 3.425947 2.793052 2.505489 10 H 3.450420 3.682019 4.238646 3.762187 2.709471 11 H 2.735890 2.439636 3.671118 3.171084 3.442864 12 H 2.723525 2.966941 3.733446 2.560670 2.747376 13 C 2.501461 2.756626 2.613663 3.450100 2.515899 14 H 2.653783 2.451840 2.884777 3.673446 3.421395 15 H 3.423948 3.709071 3.621683 4.249972 2.723997 16 N 1.529920 2.140724 2.122484 2.141533 1.522701 17 O 2.817422 3.248290 2.343147 3.771010 2.863048 18 H 3.682729 4.205056 3.185205 4.550665 3.112263 6 7 8 9 10 6 H 0.000000 7 H 1.797237 0.000000 8 H 1.793221 1.789455 0.000000 9 C 3.426472 2.696882 2.762470 0.000000 10 H 3.677864 2.441075 3.090386 1.091367 0.000000 11 H 4.234438 3.686513 3.752589 1.091187 1.793469 12 H 3.736413 3.052802 2.554687 1.090913 1.787918 13 C 2.665251 2.756118 3.464258 2.516100 2.748022 14 H 3.636681 3.722124 4.239868 2.677930 3.061919 15 H 3.018042 2.510147 3.724960 2.666873 2.440461 16 N 2.118459 2.138872 2.139027 1.518849 2.138359 17 O 2.433625 3.274740 3.826770 3.735034 4.032550 18 H 2.550831 3.275979 4.143612 4.321601 4.406018 11 12 13 14 15 11 H 0.000000 12 H 1.786942 0.000000 13 C 2.705327 3.464232 0.000000 14 H 2.407592 3.657316 1.090788 0.000000 15 H 2.970461 3.676544 1.093239 1.800869 0.000000 16 N 2.136384 2.134258 1.569759 2.127899 2.142394 17 O 3.986455 4.532156 1.407919 2.064247 2.124731 18 H 4.688313 5.132523 2.006287 2.803153 2.261770 16 17 18 16 N 0.000000 17 O 2.410258 0.000000 18 H 3.050030 0.991266 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 0.413479 0.948855 1.197482 2 1 0 0.539126 1.965179 0.821642 3 1 0 -0.549927 0.841971 1.693634 4 1 0 1.238411 0.679686 1.857264 5 6 0 0.359472 -1.445165 0.510201 6 1 0 -0.569329 -1.556772 1.067303 7 1 0 0.384830 -2.119011 -0.348158 8 1 0 1.220543 -1.623151 1.154458 9 6 0 1.636766 0.212541 -0.867480 10 1 0 1.613591 -0.496940 -1.696445 11 1 0 1.620077 1.237702 -1.240916 12 1 0 2.530133 0.051229 -0.262530 13 6 0 -0.878225 0.281191 -0.837962 14 1 0 -0.783854 1.324838 -1.140807 15 1 0 -0.824325 -0.385696 -1.702559 16 7 0 0.413595 -0.009706 0.005082 17 8 0 -1.993971 0.104145 0.002277 18 1 0 -2.551630 -0.668787 -0.270120 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4873966 2.6492547 2.6456462 Standard basis: 3-21G (6D, 7F) There are 78 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. 78 basis functions, 126 primitive gaussians, 78 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 282.7359822572 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 78 RedAO= T NBF= 78 NBsUse= 78 1.00D-06 NBFU= 78 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+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=5831758. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -287.806594140 A.U. after 12 cycles Convg = 0.4058D-08 -V/T = 2.0095 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000338386 -0.000251470 0.000058262 2 1 0.000306270 0.000015035 0.000036506 3 1 0.000044715 0.000187691 -0.000077275 4 1 0.000027414 -0.000055132 0.000251227 5 6 -0.000308144 0.000032211 0.000111754 6 1 -0.000048509 0.000173081 0.000017207 7 1 -0.000166828 -0.000185076 -0.000171551 8 1 -0.000042126 -0.000100779 0.000177013 9 6 0.000104884 -0.000761358 0.000109331 10 1 0.000008189 -0.000109262 -0.000218338 11 1 0.000277200 0.000027166 -0.000045493 12 1 -0.000069383 0.000035454 0.000119989 13 6 -0.000737021 -0.002187683 0.001489818 14 1 0.000313247 0.000414234 -0.000015698 15 1 0.000020439 0.000041196 -0.000442327 16 7 0.000489260 0.001489484 -0.001352214 17 8 0.001017042 0.001327420 0.000787109 18 1 -0.000898261 -0.000092215 -0.000835317 ------------------------------------------------------------------- Cartesian Forces: Max 0.002187683 RMS 0.000587790 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001179004 RMS 0.000284354 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= -3.18D-05 DEPred=-2.10D-05 R= 1.51D+00 SS= 1.41D+00 RLast= 1.37D-01 DXNew= 1.4270D+00 4.0998D-01 Trust test= 1.51D+00 RLast= 1.37D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00135 0.00242 0.00256 0.00350 0.00568 Eigenvalues --- 0.04398 0.04836 0.05273 0.05816 0.05847 Eigenvalues --- 0.05880 0.05938 0.06064 0.06085 0.06370 Eigenvalues --- 0.06648 0.10858 0.13541 0.14463 0.14670 Eigenvalues --- 0.15778 0.15959 0.16000 0.16000 0.16001 Eigenvalues --- 0.16036 0.16180 0.16732 0.17172 0.18143 Eigenvalues --- 0.24833 0.27722 0.28529 0.29949 0.34963 Eigenvalues --- 0.37202 0.37219 0.37230 0.37230 0.37230 Eigenvalues --- 0.37237 0.37244 0.37328 0.37507 0.37654 Eigenvalues --- 0.40332 0.43857 0.72788 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-1.10556745D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.58427 -0.76390 -0.06696 0.07947 0.16713 Iteration 1 RMS(Cart)= 0.00879261 RMS(Int)= 0.00020740 Iteration 2 RMS(Cart)= 0.00021523 RMS(Int)= 0.00000626 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000626 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06141 0.00030 0.00021 0.00009 0.00030 2.06171 R2 2.05776 0.00018 0.00022 0.00013 0.00034 2.05810 R3 2.05995 0.00021 0.00047 0.00003 0.00050 2.06045 R4 2.89113 0.00018 -0.00098 -0.00048 -0.00146 2.88967 R5 2.05754 0.00018 0.00046 0.00011 0.00056 2.05810 R6 2.06274 0.00029 0.00044 0.00001 0.00046 2.06320 R7 2.05988 0.00020 0.00038 0.00008 0.00046 2.06034 R8 2.87749 0.00056 0.00007 0.00015 0.00022 2.87771 R9 2.06239 0.00022 0.00043 -0.00004 0.00039 2.06278 R10 2.06204 0.00028 0.00034 0.00017 0.00051 2.06255 R11 2.06153 0.00011 0.00027 -0.00013 0.00013 2.06166 R12 2.87021 0.00087 0.00169 0.00062 0.00231 2.87252 R13 2.06129 0.00030 0.00002 -0.00027 -0.00025 2.06104 R14 2.06592 0.00032 0.00040 0.00004 0.00044 2.06636 R15 2.96641 -0.00113 -0.00071 -0.00048 -0.00120 2.96522 R16 2.66058 0.00111 0.00092 -0.00010 0.00082 2.66140 R17 1.87322 0.00118 -0.00027 0.00082 0.00055 1.87377 A1 1.92873 -0.00006 -0.00091 0.00001 -0.00090 1.92783 A2 1.92989 -0.00010 0.00021 -0.00045 -0.00024 1.92965 A3 1.89146 0.00002 0.00126 -0.00099 0.00026 1.89172 A4 1.94929 -0.00001 -0.00004 -0.00010 -0.00014 1.94915 A5 1.86888 -0.00005 0.00012 -0.00021 -0.00009 1.86879 A6 1.89332 0.00020 -0.00059 0.00176 0.00117 1.89449 A7 1.93788 -0.00001 -0.00069 0.00069 -0.00001 1.93787 A8 1.93340 0.00001 -0.00079 -0.00098 -0.00176 1.93164 A9 1.87202 -0.00001 0.00071 0.00113 0.00184 1.87385 A10 1.92370 -0.00005 -0.00033 -0.00030 -0.00063 1.92307 A11 1.89682 0.00013 0.00046 0.00073 0.00119 1.89801 A12 1.89855 -0.00007 0.00072 -0.00124 -0.00051 1.89803 A13 1.92888 -0.00004 -0.00006 -0.00045 -0.00051 1.92837 A14 1.92034 0.00006 0.00030 0.00041 0.00072 1.92106 A15 1.90090 0.00009 0.00025 0.00060 0.00085 1.90174 A16 1.91902 0.00007 -0.00015 0.00033 0.00017 1.91919 A17 1.89839 -0.00003 -0.00008 -0.00033 -0.00041 1.89797 A18 1.89577 -0.00015 -0.00027 -0.00056 -0.00084 1.89493 A19 1.93886 0.00001 -0.00017 0.00063 0.00047 1.93933 A20 1.82886 0.00016 0.00152 -0.00091 0.00063 1.82949 A21 1.93325 -0.00045 -0.00412 -0.00380 -0.00793 1.92532 A22 1.84535 0.00011 0.00113 0.00063 0.00176 1.84711 A23 2.02010 -0.00024 0.00009 0.00006 0.00012 2.02023 A24 1.88425 0.00051 0.00211 0.00369 0.00579 1.89005 A25 1.90933 -0.00005 0.00018 -0.00037 -0.00019 1.90913 A26 1.93492 -0.00003 -0.00018 -0.00072 -0.00090 1.93402 A27 1.87801 0.00002 0.00094 -0.00075 0.00019 1.87820 A28 1.93600 -0.00001 -0.00118 0.00044 -0.00074 1.93526 A29 1.90033 0.00012 -0.00026 0.00208 0.00182 1.90215 A30 1.90402 -0.00004 0.00056 -0.00066 -0.00010 1.90392 A31 1.96046 -0.00056 -0.00090 -0.00138 -0.00228 1.95818 D1 3.05762 -0.00003 -0.00279 0.00104 -0.00175 3.05587 D2 0.91712 0.00003 -0.00131 0.00122 -0.00009 0.91702 D3 -1.16364 0.00009 -0.00247 0.00290 0.00043 -1.16321 D4 -1.14471 -0.00012 -0.00313 0.00041 -0.00272 -1.14743 D5 2.99798 -0.00006 -0.00165 0.00058 -0.00107 2.99691 D6 0.91722 0.00000 -0.00280 0.00226 -0.00054 0.91667 D7 0.96157 -0.00004 -0.00344 0.00115 -0.00229 0.95928 D8 -1.17893 0.00002 -0.00196 0.00132 -0.00064 -1.17956 D9 3.02350 0.00008 -0.00311 0.00300 -0.00011 3.02339 D10 1.06915 0.00002 -0.00399 0.00164 -0.00234 1.06681 D11 -3.07418 -0.00005 -0.00487 0.00078 -0.00409 -3.07827 D12 -0.97879 -0.00003 -0.00507 0.00156 -0.00351 -0.98230 D13 -3.11763 0.00008 -0.00415 0.00351 -0.00064 -3.11826 D14 -0.97777 0.00000 -0.00503 0.00265 -0.00239 -0.98016 D15 1.11762 0.00002 -0.00524 0.00343 -0.00180 1.11582 D16 -1.02288 0.00005 -0.00385 0.00285 -0.00100 -1.02388 D17 1.11698 -0.00002 -0.00474 0.00199 -0.00275 1.11423 D18 -3.07082 0.00000 -0.00494 0.00277 -0.00217 -3.07299 D19 3.12499 0.00001 -0.00821 0.01047 0.00226 3.12725 D20 1.00005 0.00010 -0.00752 0.01113 0.00362 1.00367 D21 -1.09315 -0.00002 -0.00682 0.00871 0.00189 -1.09126 D22 -1.05485 -0.00001 -0.00818 0.01008 0.00190 -1.05295 D23 3.10339 0.00008 -0.00748 0.01074 0.00326 3.10665 D24 1.01020 -0.00004 -0.00678 0.00832 0.00153 1.01173 D25 1.03354 -0.00003 -0.00857 0.00995 0.00138 1.03492 D26 -1.09140 0.00006 -0.00787 0.01062 0.00275 -1.08866 D27 3.09859 -0.00006 -0.00717 0.00819 0.00102 3.09961 D28 1.04790 -0.00014 -0.00461 -0.00768 -0.01228 1.03562 D29 3.11562 -0.00013 -0.00400 -0.00741 -0.01140 3.10422 D30 -1.05249 -0.00009 -0.00527 -0.00600 -0.01125 -1.06374 D31 3.09777 -0.00001 -0.00355 -0.00710 -0.01067 3.08710 D32 -1.11769 0.00001 -0.00295 -0.00683 -0.00979 -1.12748 D33 0.99738 0.00004 -0.00421 -0.00542 -0.00965 0.98773 D34 -1.01339 0.00006 -0.00161 -0.00458 -0.00619 -1.01957 D35 1.05434 0.00007 -0.00101 -0.00430 -0.00531 1.04903 D36 -3.11378 0.00011 -0.00227 -0.00290 -0.00516 -3.11894 D37 2.31160 -0.00016 0.02498 0.02732 0.05232 2.36392 D38 0.08465 0.00043 0.02885 0.02981 0.05865 0.14330 D39 -1.97851 0.00008 0.02582 0.02630 0.05212 -1.92639 Item Value Threshold Converged? Maximum Force 0.001179 0.000450 NO RMS Force 0.000284 0.000300 YES Maximum Displacement 0.049237 0.001800 NO RMS Displacement 0.008743 0.001200 NO Predicted change in Energy=-1.445529D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.388566 1.257738 1.234982 2 1 0 1.474260 1.157486 1.274013 3 1 0 0.106894 2.302887 1.114707 4 1 0 -0.068820 0.816742 2.121081 5 6 0 -1.643432 0.532322 -0.009146 6 1 0 -1.953337 1.575185 -0.059481 7 1 0 -1.996024 -0.023696 -0.880090 8 1 0 -2.007110 0.066467 0.907063 9 6 0 0.400969 -0.916858 -0.018647 10 1 0 0.008304 -1.425428 -0.901090 11 1 0 1.491775 -0.891265 -0.046231 12 1 0 0.063075 -1.423299 0.886665 13 6 0 0.409589 1.269041 -1.265408 14 1 0 1.495802 1.246621 -1.169667 15 1 0 0.077732 0.681085 -2.125557 16 7 0 -0.120808 0.510708 0.001781 17 8 0 -0.058419 2.596377 -1.214311 18 1 0 -0.739802 2.780381 -1.910762 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091012 0.000000 3 H 1.089101 1.790813 0.000000 4 H 1.090345 1.792966 1.803411 0.000000 5 C 2.490602 3.428896 2.731591 2.664238 0.000000 6 H 2.694608 3.701500 2.480488 2.980183 1.089100 7 H 3.435385 4.251849 3.716782 3.664352 1.091797 8 H 2.695537 3.666731 3.084429 2.407015 1.090285 9 C 2.510101 2.669424 3.426037 2.793654 2.505951 10 H 3.450620 3.681242 4.239515 3.763879 2.712301 11 H 2.734372 2.437361 3.669915 3.170171 3.443471 12 H 2.723092 2.966806 3.733415 2.561047 2.745741 13 C 2.500503 2.755835 2.612548 3.449892 2.517110 14 H 2.647344 2.445399 2.874565 3.669040 3.422254 15 H 3.423794 3.705985 3.623589 4.251330 2.731983 16 N 1.529150 2.140359 2.121876 2.141913 1.522817 17 O 2.826797 3.257494 2.353251 3.780482 2.867928 18 H 3.672514 4.204599 3.177791 4.534518 3.080010 6 7 8 9 10 6 H 0.000000 7 H 1.797677 0.000000 8 H 1.792576 1.789460 0.000000 9 C 3.428514 2.699148 2.760926 0.000000 10 H 3.682393 2.445940 3.091449 1.091574 0.000000 11 H 4.237021 3.689544 3.750762 1.091454 1.793544 12 H 3.735240 3.052900 2.550585 1.090984 1.788595 13 C 2.670468 2.758009 3.465003 2.516474 2.748440 14 H 3.638272 3.726984 4.239807 2.684054 3.069956 15 H 3.032050 2.519597 3.731100 2.664015 2.437527 16 N 2.120148 2.140028 2.138930 1.520070 2.140203 17 O 2.442781 3.275790 3.833806 3.739448 4.034535 18 H 2.520398 3.240868 4.112364 4.307091 4.389525 11 12 13 14 15 11 H 0.000000 12 H 1.787328 0.000000 13 C 2.706371 3.464129 0.000000 14 H 2.415094 3.661924 1.090655 0.000000 15 H 2.965704 3.674525 1.093470 1.801244 0.000000 16 N 2.137348 2.134764 1.569126 2.127742 2.143365 17 O 3.991385 4.537252 1.408354 2.058989 2.125381 18 H 4.683737 5.112840 2.005425 2.810616 2.263082 16 17 18 16 N 0.000000 17 O 2.415116 0.000000 18 H 3.031895 0.991556 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 0.418602 0.788032 1.308045 2 1 0 0.546301 1.843864 1.064696 3 1 0 -0.544485 0.621975 1.788701 4 1 0 1.243879 0.435217 1.927150 5 6 0 0.358496 -1.498452 0.322412 6 1 0 -0.567159 -1.680630 0.866574 7 1 0 0.379089 -2.058823 -0.614381 8 1 0 1.222459 -1.757646 0.934873 9 6 0 1.636109 0.319412 -0.836408 10 1 0 1.609323 -0.276197 -1.750774 11 1 0 1.621762 1.384638 -1.073815 12 1 0 2.529747 0.078564 -0.258783 13 6 0 -0.879006 0.389097 -0.791855 14 1 0 -0.788762 1.464635 -0.948702 15 1 0 -0.825072 -0.153142 -1.739877 16 7 0 0.413067 -0.010326 0.003863 17 8 0 -1.999293 0.104669 0.012830 18 1 0 -2.529414 -0.656064 -0.338511 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4858676 2.6462141 2.6408365 Standard basis: 3-21G (6D, 7F) There are 78 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. 78 basis functions, 126 primitive gaussians, 78 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 282.6421722343 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 78 RedAO= T NBF= 78 NBsUse= 78 1.00D-06 NBFU= 78 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+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=5831758. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -287.806615259 A.U. after 13 cycles Convg = 0.4078D-08 -V/T = 2.0095 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000373957 -0.000122509 0.000254496 2 1 0.000253613 -0.000011390 0.000032074 3 1 0.000075766 0.000209469 0.000026535 4 1 0.000115233 0.000081897 0.000175305 5 6 -0.000555263 -0.000042861 0.000116471 6 1 0.000065227 0.000016913 0.000041200 7 1 0.000053250 -0.000103726 -0.000140615 8 1 0.000003718 -0.000032944 0.000062146 9 6 0.000191981 -0.000424756 0.000116899 10 1 -0.000053605 0.000067049 -0.000098761 11 1 0.000078905 0.000082441 0.000007736 12 1 -0.000080886 -0.000005104 -0.000018080 13 6 -0.000429957 -0.001231467 0.000835615 14 1 0.000191694 0.000190478 -0.000028758 15 1 -0.000114025 0.000030013 -0.000130219 16 7 0.000430215 0.000561652 -0.001149098 17 8 0.000890241 0.000706541 0.000741779 18 1 -0.000742150 0.000028303 -0.000844726 ------------------------------------------------------------------- Cartesian Forces: Max 0.001231467 RMS 0.000395692 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001112743 RMS 0.000210046 Search for a local minimum. Step number 9 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 2 3 4 5 6 7 8 9 DE= -2.11D-05 DEPred=-1.45D-05 R= 1.46D+00 SS= 1.41D+00 RLast= 9.98D-02 DXNew= 1.4270D+00 2.9933D-01 Trust test= 1.46D+00 RLast= 9.98D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00146 0.00254 0.00292 0.00363 0.00591 Eigenvalues --- 0.04311 0.04956 0.05249 0.05816 0.05840 Eigenvalues --- 0.05902 0.05946 0.06072 0.06112 0.06207 Eigenvalues --- 0.06643 0.09626 0.13547 0.14502 0.14658 Eigenvalues --- 0.15560 0.15965 0.16000 0.16000 0.16038 Eigenvalues --- 0.16067 0.16409 0.16850 0.17659 0.18010 Eigenvalues --- 0.21826 0.27732 0.28618 0.31051 0.34503 Eigenvalues --- 0.37178 0.37213 0.37223 0.37230 0.37230 Eigenvalues --- 0.37237 0.37253 0.37279 0.37585 0.37688 Eigenvalues --- 0.38344 0.43719 0.64388 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-6.92314005D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.34135 -0.37909 -0.73704 0.64875 0.12603 Iteration 1 RMS(Cart)= 0.00472029 RMS(Int)= 0.00002282 Iteration 2 RMS(Cart)= 0.00002310 RMS(Int)= 0.00000404 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000404 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06171 0.00026 0.00053 0.00018 0.00071 2.06242 R2 2.05810 0.00018 0.00031 0.00013 0.00045 2.05855 R3 2.06045 0.00006 0.00024 -0.00006 0.00018 2.06064 R4 2.88967 0.00050 0.00075 0.00076 0.00150 2.89118 R5 2.05810 -0.00001 0.00014 -0.00007 0.00008 2.05818 R6 2.06320 0.00015 0.00043 -0.00008 0.00035 2.06355 R7 2.06034 0.00007 0.00021 -0.00003 0.00018 2.06052 R8 2.87771 0.00043 0.00167 0.00017 0.00184 2.87954 R9 2.06278 0.00007 0.00023 -0.00002 0.00021 2.06299 R10 2.06255 0.00008 0.00038 -0.00020 0.00019 2.06274 R11 2.06166 0.00001 0.00006 -0.00016 -0.00010 2.06156 R12 2.87252 0.00031 0.00236 -0.00030 0.00206 2.87458 R13 2.06104 0.00018 0.00064 -0.00010 0.00054 2.06158 R14 2.06636 0.00012 0.00048 -0.00014 0.00034 2.06670 R15 2.96522 -0.00067 -0.00518 -0.00111 -0.00629 2.95893 R16 2.66140 0.00064 0.00326 0.00024 0.00350 2.66490 R17 1.87377 0.00111 0.00140 0.00070 0.00210 1.87587 A1 1.92783 -0.00009 -0.00047 -0.00101 -0.00148 1.92636 A2 1.92965 -0.00014 -0.00033 -0.00054 -0.00087 1.92879 A3 1.89172 -0.00006 -0.00016 -0.00074 -0.00091 1.89082 A4 1.94915 -0.00012 0.00020 -0.00012 0.00008 1.94923 A5 1.86879 0.00010 -0.00034 0.00139 0.00105 1.86983 A6 1.89449 0.00032 0.00112 0.00110 0.00222 1.89671 A7 1.93787 0.00010 0.00036 0.00035 0.00071 1.93858 A8 1.93164 0.00004 0.00052 -0.00016 0.00036 1.93200 A9 1.87385 -0.00007 -0.00073 0.00042 -0.00031 1.87354 A10 1.92307 0.00007 0.00004 0.00067 0.00070 1.92377 A11 1.89801 -0.00014 0.00039 -0.00158 -0.00119 1.89682 A12 1.89803 -0.00001 -0.00063 0.00026 -0.00037 1.89766 A13 1.92837 0.00009 -0.00011 0.00056 0.00045 1.92882 A14 1.92106 0.00006 0.00062 0.00004 0.00066 1.92171 A15 1.90174 -0.00015 0.00001 -0.00109 -0.00108 1.90067 A16 1.91919 0.00007 0.00045 0.00079 0.00124 1.92043 A17 1.89797 -0.00009 -0.00031 -0.00055 -0.00086 1.89711 A18 1.89493 0.00000 -0.00069 0.00022 -0.00047 1.89446 A19 1.93933 0.00008 -0.00030 0.00067 0.00036 1.93969 A20 1.82949 0.00002 0.00175 0.00054 0.00229 1.83178 A21 1.92532 -0.00031 -0.00162 -0.00050 -0.00214 1.92318 A22 1.84711 -0.00012 0.00214 -0.00119 0.00096 1.84807 A23 2.02023 -0.00019 -0.00134 -0.00084 -0.00219 2.01804 A24 1.89005 0.00059 -0.00010 0.00149 0.00139 1.89144 A25 1.90913 0.00000 -0.00038 0.00082 0.00044 1.90957 A26 1.93402 0.00002 -0.00091 -0.00002 -0.00094 1.93309 A27 1.87820 0.00002 0.00022 0.00136 0.00158 1.87978 A28 1.93526 -0.00004 -0.00020 -0.00100 -0.00119 1.93407 A29 1.90215 0.00009 0.00126 -0.00024 0.00101 1.90316 A30 1.90392 -0.00008 0.00006 -0.00085 -0.00079 1.90312 A31 1.95818 -0.00036 -0.00279 -0.00069 -0.00348 1.95470 D1 3.05587 -0.00004 0.00273 -0.00693 -0.00421 3.05166 D2 0.91702 0.00000 0.00383 -0.00622 -0.00239 0.91464 D3 -1.16321 0.00008 0.00415 -0.00600 -0.00185 -1.16506 D4 -1.14743 -0.00012 0.00190 -0.00776 -0.00586 -1.15330 D5 2.99691 -0.00008 0.00300 -0.00704 -0.00404 2.99287 D6 0.91667 0.00000 0.00332 -0.00682 -0.00351 0.91317 D7 0.95928 -0.00003 0.00257 -0.00649 -0.00392 0.95536 D8 -1.17956 0.00001 0.00367 -0.00577 -0.00210 -1.18166 D9 3.02339 0.00009 0.00399 -0.00555 -0.00156 3.02182 D10 1.06681 0.00002 0.00022 -0.00028 -0.00006 1.06675 D11 -3.07827 0.00001 -0.00131 -0.00041 -0.00173 -3.08000 D12 -0.98230 -0.00006 -0.00055 -0.00224 -0.00279 -0.98509 D13 -3.11826 0.00003 0.00046 -0.00050 -0.00004 -3.11831 D14 -0.98016 0.00002 -0.00108 -0.00064 -0.00171 -0.98187 D15 1.11582 -0.00005 -0.00031 -0.00246 -0.00278 1.11304 D16 -1.02388 0.00002 0.00036 -0.00047 -0.00011 -1.02399 D17 1.11423 0.00001 -0.00117 -0.00061 -0.00178 1.11245 D18 -3.07299 -0.00006 -0.00041 -0.00244 -0.00285 -3.07583 D19 3.12725 0.00003 0.00423 0.00725 0.01148 3.13873 D20 1.00367 0.00004 0.00547 0.00691 0.01238 1.01604 D21 -1.09126 0.00001 0.00399 0.00838 0.01237 -1.07889 D22 -1.05295 0.00000 0.00392 0.00696 0.01088 -1.04207 D23 3.10665 0.00002 0.00516 0.00661 0.01177 3.11842 D24 1.01173 -0.00001 0.00368 0.00808 0.01176 1.02349 D25 1.03492 0.00004 0.00388 0.00772 0.01160 1.04652 D26 -1.08866 0.00006 0.00512 0.00737 0.01249 -1.07617 D27 3.09961 0.00003 0.00364 0.00884 0.01248 3.11209 D28 1.03562 -0.00003 0.00224 -0.00148 0.00076 1.03639 D29 3.10422 0.00003 0.00260 0.00013 0.00274 3.10696 D30 -1.06374 -0.00002 0.00317 -0.00176 0.00142 -1.06233 D31 3.08710 0.00001 0.00366 -0.00101 0.00265 3.08975 D32 -1.12748 0.00007 0.00403 0.00060 0.00463 -1.12286 D33 0.98773 0.00002 0.00460 -0.00129 0.00330 0.99104 D34 -1.01957 0.00004 0.00328 -0.00188 0.00140 -1.01817 D35 1.04903 0.00011 0.00365 -0.00027 0.00338 1.05241 D36 -3.11894 0.00006 0.00422 -0.00216 0.00206 -3.11688 D37 2.36392 -0.00017 -0.01248 0.00896 -0.00351 2.36041 D38 0.14330 0.00016 -0.00947 0.00919 -0.00030 0.14300 D39 -1.92639 0.00001 -0.01133 0.01017 -0.00115 -1.92754 Item Value Threshold Converged? Maximum Force 0.001113 0.000450 NO RMS Force 0.000210 0.000300 YES Maximum Displacement 0.020347 0.001800 NO RMS Displacement 0.004721 0.001200 NO Predicted change in Energy=-5.290452D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.389491 1.258556 1.235310 2 1 0 1.475284 1.155334 1.274372 3 1 0 0.112147 2.305075 1.114754 4 1 0 -0.068163 0.820123 2.122661 5 6 0 -1.644499 0.531475 -0.008255 6 1 0 -1.955609 1.574098 -0.057032 7 1 0 -1.995942 -0.024321 -0.880038 8 1 0 -2.006331 0.063836 0.907889 9 6 0 0.401558 -0.916511 -0.018987 10 1 0 0.017743 -1.420843 -0.907873 11 1 0 1.492661 -0.889847 -0.035464 12 1 0 0.053738 -1.425933 0.880810 13 6 0 0.407639 1.267170 -1.264487 14 1 0 1.494449 1.244604 -1.172382 15 1 0 0.072507 0.680751 -2.124641 16 7 0 -0.120865 0.511983 0.001253 17 8 0 -0.057506 2.597527 -1.214798 18 1 0 -0.739087 2.779418 -1.913189 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091388 0.000000 3 H 1.089337 1.790398 0.000000 4 H 1.090441 1.792816 1.803738 0.000000 5 C 2.492431 3.430361 2.737262 2.666262 0.000000 6 H 2.696147 3.703921 2.486568 2.980267 1.089142 7 H 3.436679 4.252350 3.721467 3.666827 1.091984 8 H 2.697133 3.667059 3.090937 2.409177 1.090380 9 C 2.510841 2.667997 3.427498 2.796997 2.506617 10 H 3.451175 3.677405 4.240565 3.770072 2.717335 11 H 2.729008 2.428732 3.665563 3.165071 3.444223 12 H 2.728531 2.972982 3.738791 2.569400 2.739688 13 C 2.499878 2.756479 2.612536 3.449494 2.516076 14 H 2.649171 2.448458 2.875126 3.671410 3.422972 15 H 3.423976 3.707601 3.624042 4.251916 2.729374 16 N 1.529945 2.140660 2.123524 2.144318 1.523788 17 O 2.827664 3.259653 2.353959 3.781258 2.871039 18 H 3.674201 4.207331 3.180886 4.536194 3.082497 6 7 8 9 10 6 H 0.000000 7 H 1.798307 0.000000 8 H 1.792913 1.790130 0.000000 9 C 3.429404 2.699151 2.760092 0.000000 10 H 3.686152 2.450710 3.098087 1.091688 0.000000 11 H 4.238167 3.692262 3.747316 1.091554 1.794000 12 H 3.730577 3.044059 2.542445 1.090929 1.789053 13 C 2.671534 2.755531 3.463305 2.513915 2.739454 14 H 3.640806 3.725381 4.239953 2.682377 3.058632 15 H 3.030895 2.514884 3.728054 2.663324 2.429037 16 N 2.120795 2.140143 2.139581 1.521160 2.140453 17 O 2.447575 3.277756 3.837097 3.740209 4.030777 18 H 2.525478 3.241610 4.115674 4.306850 4.384705 11 12 13 14 15 11 H 0.000000 12 H 1.788141 0.000000 13 C 2.709335 3.461265 0.000000 14 H 2.418361 3.663744 1.090939 0.000000 15 H 2.974606 3.670314 1.093649 1.801845 0.000000 16 N 2.137742 2.135328 1.565798 2.126827 2.141332 17 O 3.994450 4.537861 1.410205 2.059311 2.125735 18 H 4.687223 5.110771 2.005664 2.809471 2.260044 16 17 18 16 N 0.000000 17 O 2.415014 0.000000 18 H 3.031262 0.992666 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 0.418055 0.896746 1.237168 2 1 0 0.548068 1.927925 0.904163 3 1 0 -0.546213 0.775907 1.729347 4 1 0 1.241875 0.598064 1.886147 5 6 0 0.360122 -1.466792 0.448151 6 1 0 -0.564491 -1.603449 1.007298 7 1 0 0.380216 -2.103247 -0.438951 8 1 0 1.225694 -1.671748 1.078791 9 6 0 1.635660 0.248620 -0.860853 10 1 0 1.602208 -0.414370 -1.727519 11 1 0 1.625874 1.293133 -1.177690 12 1 0 2.528886 0.046249 -0.268132 13 6 0 -0.876969 0.318751 -0.821526 14 1 0 -0.788714 1.376924 -1.071781 15 1 0 -0.824322 -0.304393 -1.718737 16 7 0 0.411814 -0.009849 0.004781 17 8 0 -2.000426 0.105865 0.003824 18 1 0 -2.529574 -0.682916 -0.284640 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4822773 2.6453417 2.6405681 Standard basis: 3-21G (6D, 7F) There are 78 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. 78 basis functions, 126 primitive gaussians, 78 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 282.5872134601 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 78 RedAO= T NBF= 78 NBsUse= 78 1.00D-06 NBFU= 78 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+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=5831758. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -287.806621001 A.U. after 11 cycles Convg = 0.6886D-08 -V/T = 2.0095 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000143258 0.000192459 0.000163751 2 1 -0.000006078 -0.000031966 0.000001848 3 1 -0.000144140 -0.000070734 -0.000159306 4 1 -0.000026541 -0.000088250 -0.000129271 5 6 -0.000097968 -0.000004489 0.000022959 6 1 0.000098487 0.000028987 0.000003306 7 1 -0.000086046 -0.000008291 0.000018552 8 1 0.000027094 -0.000013925 -0.000022224 9 6 0.000000681 -0.000018283 0.000003858 10 1 -0.000003267 -0.000045304 0.000025334 11 1 -0.000003318 -0.000042239 -0.000050958 12 1 0.000047368 -0.000010844 0.000028577 13 6 -0.000092697 -0.000057187 0.000128898 14 1 0.000021890 0.000015396 -0.000017562 15 1 0.000074879 0.000045909 -0.000059804 16 7 -0.000026292 -0.000005362 -0.000002242 17 8 0.000268179 0.000047533 0.000190478 18 1 -0.000195490 0.000066590 -0.000146195 ------------------------------------------------------------------- Cartesian Forces: Max 0.000268179 RMS 0.000088020 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000304041 RMS 0.000076094 Search for a local minimum. Step number 10 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 2 3 4 5 6 7 8 9 10 DE= -5.74D-06 DEPred=-5.29D-06 R= 1.09D+00 SS= 1.41D+00 RLast= 4.03D-02 DXNew= 1.4270D+00 1.2097D-01 Trust test= 1.09D+00 RLast= 4.03D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00145 0.00258 0.00312 0.00362 0.00582 Eigenvalues --- 0.04504 0.05034 0.05588 0.05818 0.05835 Eigenvalues --- 0.05904 0.05968 0.06002 0.06178 0.06302 Eigenvalues --- 0.06634 0.09390 0.13578 0.14470 0.14885 Eigenvalues --- 0.15505 0.15967 0.16000 0.16020 0.16037 Eigenvalues --- 0.16107 0.16489 0.17262 0.17751 0.19226 Eigenvalues --- 0.20685 0.27655 0.28640 0.31269 0.32925 Eigenvalues --- 0.37118 0.37207 0.37224 0.37230 0.37231 Eigenvalues --- 0.37245 0.37263 0.37287 0.37406 0.37577 Eigenvalues --- 0.39579 0.43663 0.55629 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-1.32282591D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.58462 0.64261 -0.20546 -0.55751 0.53573 Iteration 1 RMS(Cart)= 0.00264610 RMS(Int)= 0.00000486 Iteration 2 RMS(Cart)= 0.00000473 RMS(Int)= 0.00000202 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000202 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06242 0.00000 0.00001 0.00004 0.00005 2.06247 R2 2.05855 -0.00001 0.00002 -0.00004 -0.00002 2.05853 R3 2.06064 -0.00006 0.00008 -0.00017 -0.00009 2.06054 R4 2.89118 -0.00011 -0.00031 0.00032 0.00001 2.89119 R5 2.05818 0.00000 0.00006 -0.00007 -0.00001 2.05817 R6 2.06355 0.00002 0.00011 -0.00008 0.00003 2.06358 R7 2.06052 -0.00002 0.00006 -0.00009 -0.00003 2.06049 R8 2.87954 0.00006 0.00010 0.00014 0.00024 2.87979 R9 2.06299 0.00000 0.00004 -0.00004 0.00001 2.06300 R10 2.06274 0.00000 0.00016 -0.00016 -0.00001 2.06273 R11 2.06156 0.00002 0.00008 -0.00008 0.00000 2.06156 R12 2.87458 0.00012 0.00045 -0.00024 0.00021 2.87478 R13 2.06158 0.00002 0.00008 -0.00001 0.00007 2.06165 R14 2.06670 0.00000 0.00013 -0.00012 0.00001 2.06671 R15 2.95893 0.00001 0.00000 -0.00037 -0.00036 2.95857 R16 2.66490 0.00008 0.00022 0.00017 0.00039 2.66529 R17 1.87587 0.00025 -0.00011 0.00061 0.00050 1.87636 A1 1.92636 0.00014 0.00033 0.00023 0.00056 1.92691 A2 1.92879 0.00007 0.00015 0.00008 0.00023 1.92902 A3 1.89082 0.00007 0.00029 -0.00019 0.00010 1.89092 A4 1.94923 0.00017 0.00000 0.00044 0.00044 1.94967 A5 1.86983 -0.00030 -0.00061 -0.00030 -0.00091 1.86892 A6 1.89671 -0.00017 -0.00019 -0.00030 -0.00049 1.89623 A7 1.93858 0.00002 -0.00009 0.00036 0.00026 1.93885 A8 1.93200 0.00007 0.00002 0.00014 0.00016 1.93215 A9 1.87354 -0.00017 -0.00012 -0.00052 -0.00065 1.87290 A10 1.92377 -0.00004 -0.00031 0.00035 0.00003 1.92380 A11 1.89682 0.00016 0.00076 -0.00036 0.00040 1.89722 A12 1.89766 -0.00004 -0.00023 0.00000 -0.00023 1.89743 A13 1.92882 -0.00005 -0.00026 0.00017 -0.00009 1.92873 A14 1.92171 -0.00003 0.00009 -0.00011 -0.00002 1.92170 A15 1.90067 0.00006 0.00044 -0.00034 0.00010 1.90077 A16 1.92043 -0.00003 -0.00026 0.00027 0.00001 1.92044 A17 1.89711 0.00004 0.00018 -0.00018 0.00000 1.89711 A18 1.89446 0.00001 -0.00018 0.00018 0.00000 1.89446 A19 1.93969 -0.00004 -0.00027 0.00001 -0.00026 1.93943 A20 1.83178 0.00001 -0.00014 0.00014 0.00000 1.83178 A21 1.92318 -0.00005 -0.00061 0.00023 -0.00039 1.92279 A22 1.84807 0.00010 0.00080 -0.00024 0.00057 1.84864 A23 2.01804 0.00001 0.00037 -0.00049 -0.00013 2.01791 A24 1.89144 -0.00002 -0.00011 0.00039 0.00028 1.89172 A25 1.90957 -0.00008 -0.00036 -0.00027 -0.00063 1.90894 A26 1.93309 0.00008 -0.00011 0.00017 0.00005 1.93314 A27 1.87978 -0.00010 -0.00062 0.00020 -0.00042 1.87935 A28 1.93407 0.00000 0.00034 -0.00013 0.00021 1.93428 A29 1.90316 0.00008 0.00045 0.00003 0.00048 1.90365 A30 1.90312 0.00002 0.00030 0.00000 0.00030 1.90343 A31 1.95470 0.00004 -0.00011 0.00012 0.00001 1.95471 D1 3.05166 0.00001 0.00323 -0.00085 0.00239 3.05405 D2 0.91464 0.00001 0.00313 -0.00062 0.00251 0.91715 D3 -1.16506 0.00000 0.00321 -0.00084 0.00237 -1.16269 D4 -1.15330 0.00005 0.00344 -0.00084 0.00260 -1.15070 D5 2.99287 0.00005 0.00333 -0.00061 0.00272 2.99559 D6 0.91317 0.00004 0.00342 -0.00083 0.00258 0.91575 D7 0.95536 -0.00001 0.00299 -0.00066 0.00233 0.95769 D8 -1.18166 -0.00001 0.00288 -0.00043 0.00245 -1.17921 D9 3.02182 -0.00002 0.00296 -0.00065 0.00231 3.02414 D10 1.06675 -0.00007 -0.00034 0.00064 0.00030 1.06704 D11 -3.08000 -0.00003 -0.00051 0.00058 0.00008 -3.07992 D12 -0.98509 0.00005 0.00036 0.00053 0.00089 -0.98420 D13 -3.11831 -0.00006 -0.00010 0.00057 0.00047 -3.11784 D14 -0.98187 -0.00001 -0.00027 0.00051 0.00025 -0.98162 D15 1.11304 0.00006 0.00060 0.00046 0.00106 1.11409 D16 -1.02399 -0.00004 -0.00017 0.00078 0.00061 -1.02338 D17 1.11245 0.00001 -0.00033 0.00072 0.00039 1.11283 D18 -3.07583 0.00008 0.00053 0.00067 0.00120 -3.07463 D19 3.13873 -0.00002 -0.00201 -0.00296 -0.00497 3.13376 D20 1.01604 0.00003 -0.00170 -0.00265 -0.00435 1.01169 D21 -1.07889 -0.00008 -0.00266 -0.00262 -0.00527 -1.08416 D22 -1.04207 -0.00002 -0.00196 -0.00307 -0.00503 -1.04710 D23 3.11842 0.00003 -0.00165 -0.00276 -0.00441 3.11402 D24 1.02349 -0.00008 -0.00260 -0.00272 -0.00533 1.01817 D25 1.04652 -0.00003 -0.00227 -0.00274 -0.00502 1.04151 D26 -1.07617 0.00002 -0.00196 -0.00243 -0.00439 -1.08056 D27 3.11209 -0.00009 -0.00292 -0.00240 -0.00531 3.10678 D28 1.03639 0.00005 0.00253 0.00056 0.00309 1.03948 D29 3.10696 -0.00005 0.00199 0.00038 0.00236 3.10933 D30 -1.06233 0.00001 0.00286 0.00024 0.00310 -1.05923 D31 3.08975 0.00006 0.00252 0.00054 0.00306 3.09281 D32 -1.12286 -0.00005 0.00198 0.00035 0.00233 -1.12053 D33 0.99104 0.00001 0.00285 0.00022 0.00307 0.99410 D34 -1.01817 0.00012 0.00337 0.00003 0.00340 -1.01477 D35 1.05241 0.00001 0.00283 -0.00015 0.00268 1.05508 D36 -3.11688 0.00007 0.00370 -0.00029 0.00341 -3.11347 D37 2.36041 0.00000 -0.00154 0.00027 -0.00126 2.35915 D38 0.14300 0.00009 -0.00090 0.00045 -0.00046 0.14254 D39 -1.92754 -0.00003 -0.00209 0.00078 -0.00131 -1.92884 Item Value Threshold Converged? Maximum Force 0.000304 0.000450 YES RMS Force 0.000076 0.000300 YES Maximum Displacement 0.008464 0.001800 NO RMS Displacement 0.002646 0.001200 NO Predicted change in Energy=-2.342424D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.388259 1.258828 1.234870 2 1 0 1.474356 1.158294 1.273229 3 1 0 0.107668 2.304458 1.114188 4 1 0 -0.067994 0.818615 2.122002 5 6 0 -1.644905 0.530748 -0.008567 6 1 0 -1.955532 1.573476 -0.058008 7 1 0 -1.996734 -0.025755 -0.879761 8 1 0 -2.006337 0.063893 0.908118 9 6 0 0.401881 -0.916866 -0.018608 10 1 0 0.014655 -1.423306 -0.904817 11 1 0 1.492890 -0.889747 -0.039731 12 1 0 0.058071 -1.424565 0.883704 13 6 0 0.407793 1.266891 -1.264383 14 1 0 1.494668 1.242088 -1.173161 15 1 0 0.071128 0.682402 -2.125260 16 7 0 -0.121137 0.511537 0.000843 17 8 0 -0.054226 2.598492 -1.213088 18 1 0 -0.735288 2.783011 -1.911667 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091414 0.000000 3 H 1.089329 1.790760 0.000000 4 H 1.090393 1.792942 1.803961 0.000000 5 C 2.491985 3.430248 2.734618 2.666241 0.000000 6 H 2.695162 3.702526 2.482977 2.980782 1.089135 7 H 3.436570 4.252741 3.719440 3.666549 1.091998 8 H 2.696058 3.666912 3.087331 2.408381 1.090366 9 C 2.510983 2.669332 3.427348 2.795512 2.506994 10 H 3.451331 3.679575 4.240431 3.767582 2.715830 11 H 2.731517 2.432833 3.667875 3.166693 3.444493 12 H 2.726342 2.971323 3.736468 2.565372 2.742175 13 C 2.499343 2.754782 2.612321 3.448902 2.516456 14 H 2.650101 2.447909 2.878258 3.671422 3.423331 15 H 3.423933 3.707458 3.623041 4.251722 2.729131 16 N 1.529952 2.140761 2.122841 2.143930 1.523918 17 O 2.825419 3.254612 2.351357 3.780340 2.873446 18 H 3.672355 4.203070 3.177324 4.535926 3.085754 6 7 8 9 10 6 H 0.000000 7 H 1.798475 0.000000 8 H 1.792992 1.790150 0.000000 9 C 3.429395 2.699819 2.760476 0.000000 10 H 3.685027 2.449381 3.095627 1.091692 0.000000 11 H 4.237854 3.691830 3.748658 1.091550 1.793944 12 H 3.732247 3.047737 2.545169 1.090931 1.789048 13 C 2.671075 2.756922 3.463378 2.514117 2.742445 14 H 3.641052 3.726043 4.239917 2.681092 3.060517 15 H 3.029009 2.515713 3.728243 2.665528 2.434477 16 N 2.120420 2.140563 2.139512 1.521270 2.140625 17 O 2.449455 3.281938 3.838547 3.740663 4.034183 18 H 2.527454 3.247344 4.118295 4.308819 4.389677 11 12 13 14 15 11 H 0.000000 12 H 1.788146 0.000000 13 C 2.707082 3.461289 0.000000 14 H 2.414412 3.661358 1.090978 0.000000 15 H 2.973633 3.673329 1.093654 1.801723 0.000000 16 N 2.137832 2.135427 1.565606 2.126691 2.141605 17 O 3.992261 4.538076 1.410409 2.059247 2.125835 18 H 4.685944 5.113435 2.006049 2.809366 2.260196 16 17 18 16 N 0.000000 17 O 2.415261 0.000000 18 H 3.032238 0.992928 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 0.414975 0.828312 1.283801 2 1 0 0.540634 1.876625 1.007336 3 1 0 -0.548756 0.676205 1.768284 4 1 0 1.240354 0.497834 1.915062 5 6 0 0.362890 -1.488932 0.368564 6 1 0 -0.562262 -1.656700 0.918257 7 1 0 0.385658 -2.077227 -0.551137 8 1 0 1.228033 -1.725233 0.988715 9 6 0 1.636163 0.297408 -0.845020 10 1 0 1.607639 -0.321299 -1.744008 11 1 0 1.621867 1.356451 -1.109036 12 1 0 2.529257 0.069792 -0.261321 13 6 0 -0.876828 0.360555 -0.804060 14 1 0 -0.788904 1.430366 -0.999013 15 1 0 -0.824483 -0.214852 -1.732632 16 7 0 0.411883 -0.010072 0.004014 17 8 0 -2.000620 0.105200 0.009045 18 1 0 -2.530453 -0.667111 -0.320679 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4827832 2.6452594 2.6399192 Standard basis: 3-21G (6D, 7F) There are 78 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. 78 basis functions, 126 primitive gaussians, 78 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 282.5794961984 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 78 RedAO= T NBF= 78 NBsUse= 78 1.00D-06 NBFU= 78 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) 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=5831758. SCF Done: E(RB3LYP) = -287.806623428 A.U. after 10 cycles Convg = 0.2602D-08 -V/T = 2.0095 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000011299 0.000062875 0.000063239 2 1 -0.000003686 -0.000004994 0.000003427 3 1 0.000002761 -0.000012878 -0.000013000 4 1 -0.000000278 -0.000015850 -0.000027946 5 6 -0.000080567 -0.000013016 -0.000006125 6 1 0.000004206 0.000008960 -0.000011415 7 1 0.000002806 0.000018046 -0.000006510 8 1 0.000001519 0.000007292 -0.000009258 9 6 0.000023998 0.000023531 -0.000024802 10 1 -0.000004910 0.000001145 0.000011930 11 1 -0.000012789 -0.000013988 0.000005486 12 1 0.000000228 -0.000009996 -0.000008180 13 6 -0.000029241 0.000017216 -0.000023765 14 1 -0.000007800 0.000003468 0.000019507 15 1 0.000016560 0.000004890 0.000005806 16 7 0.000053735 -0.000060649 -0.000013597 17 8 0.000068678 -0.000019546 0.000033099 18 1 -0.000046518 0.000003493 0.000002105 ------------------------------------------------------------------- Cartesian Forces: Max 0.000080567 RMS 0.000026192 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000071323 RMS 0.000015933 Search for a local minimum. Step number 11 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 2 3 4 5 6 7 8 9 10 11 DE= -2.43D-06 DEPred=-2.34D-06 R= 1.04D+00 SS= 1.41D+00 RLast= 1.91D-02 DXNew= 1.4270D+00 5.7249D-02 Trust test= 1.04D+00 RLast= 1.91D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00165 0.00264 0.00349 0.00368 0.00592 Eigenvalues --- 0.04518 0.05008 0.05491 0.05794 0.05829 Eigenvalues --- 0.05901 0.05983 0.06029 0.06158 0.06479 Eigenvalues --- 0.06602 0.09676 0.13591 0.14440 0.15009 Eigenvalues --- 0.15457 0.15950 0.15977 0.16001 0.16019 Eigenvalues --- 0.16119 0.16538 0.16997 0.17835 0.19825 Eigenvalues --- 0.20433 0.28241 0.28742 0.31610 0.32549 Eigenvalues --- 0.37142 0.37208 0.37224 0.37231 0.37231 Eigenvalues --- 0.37254 0.37268 0.37335 0.37405 0.37587 Eigenvalues --- 0.38969 0.43849 0.52251 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-6.16822347D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.04024 -0.02403 0.03825 0.02978 -0.08424 Iteration 1 RMS(Cart)= 0.00161316 RMS(Int)= 0.00000943 Iteration 2 RMS(Cart)= 0.00000965 RMS(Int)= 0.00000129 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000129 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06247 0.00000 0.00001 -0.00001 0.00001 2.06248 R2 2.05853 -0.00001 0.00004 -0.00004 0.00000 2.05853 R3 2.06054 -0.00002 0.00006 -0.00009 -0.00003 2.06051 R4 2.89119 0.00004 -0.00027 0.00026 -0.00001 2.89118 R5 2.05817 0.00001 0.00008 -0.00001 0.00007 2.05823 R6 2.06358 -0.00001 0.00005 -0.00005 0.00000 2.06358 R7 2.06049 -0.00001 0.00006 -0.00005 0.00001 2.06050 R8 2.87979 0.00007 -0.00012 0.00027 0.00015 2.87994 R9 2.06300 -0.00001 0.00005 -0.00006 -0.00001 2.06299 R10 2.06273 -0.00001 0.00004 -0.00006 -0.00001 2.06272 R11 2.06156 0.00000 0.00003 -0.00002 0.00001 2.06157 R12 2.87478 0.00000 0.00013 -0.00014 -0.00001 2.87478 R13 2.06165 -0.00001 -0.00008 -0.00005 -0.00013 2.06152 R14 2.06671 -0.00001 0.00003 -0.00005 -0.00002 2.06669 R15 2.95857 -0.00002 0.00038 0.00019 0.00058 2.95914 R16 2.66529 -0.00003 -0.00016 -0.00020 -0.00037 2.66492 R17 1.87636 0.00004 -0.00005 0.00018 0.00013 1.87650 A1 1.92691 0.00001 -0.00010 0.00007 -0.00003 1.92688 A2 1.92902 0.00001 0.00002 -0.00002 0.00000 1.92902 A3 1.89092 0.00001 0.00014 -0.00012 0.00003 1.89095 A4 1.94967 0.00002 -0.00003 0.00020 0.00016 1.94984 A5 1.86892 -0.00002 -0.00002 -0.00010 -0.00012 1.86880 A6 1.89623 -0.00003 0.00000 -0.00004 -0.00005 1.89618 A7 1.93885 0.00000 -0.00005 0.00001 -0.00004 1.93881 A8 1.93215 0.00000 -0.00030 0.00000 -0.00030 1.93186 A9 1.87290 -0.00001 0.00025 -0.00011 0.00014 1.87303 A10 1.92380 0.00001 -0.00008 0.00012 0.00004 1.92384 A11 1.89722 0.00000 0.00013 -0.00001 0.00012 1.89734 A12 1.89743 0.00000 0.00007 -0.00001 0.00006 1.89749 A13 1.92873 0.00000 -0.00003 0.00004 0.00001 1.92874 A14 1.92170 -0.00001 0.00004 -0.00015 -0.00011 1.92159 A15 1.90077 0.00000 0.00007 -0.00003 0.00004 1.90081 A16 1.92044 -0.00001 -0.00003 -0.00005 -0.00008 1.92036 A17 1.89711 0.00002 -0.00003 0.00012 0.00009 1.89720 A18 1.89446 0.00001 -0.00001 0.00007 0.00005 1.89452 A19 1.93943 0.00000 0.00006 0.00009 0.00014 1.93958 A20 1.83178 0.00001 -0.00004 -0.00022 -0.00026 1.83152 A21 1.92279 0.00001 -0.00106 -0.00007 -0.00114 1.92165 A22 1.84864 0.00001 0.00004 -0.00007 -0.00003 1.84861 A23 2.01791 0.00003 0.00017 0.00015 0.00031 2.01822 A24 1.89172 -0.00006 0.00092 0.00009 0.00101 1.89273 A25 1.90894 0.00000 0.00003 -0.00001 0.00002 1.90897 A26 1.93314 0.00000 0.00001 0.00014 0.00015 1.93329 A27 1.87935 -0.00001 0.00003 -0.00021 -0.00018 1.87917 A28 1.93428 0.00001 -0.00015 0.00021 0.00007 1.93434 A29 1.90365 -0.00002 0.00007 -0.00014 -0.00007 1.90357 A30 1.90343 0.00001 0.00000 -0.00001 0.00000 1.90342 A31 1.95471 0.00000 -0.00002 0.00008 0.00006 1.95477 D1 3.05405 0.00001 -0.00041 -0.00025 -0.00066 3.05339 D2 0.91715 0.00000 -0.00025 -0.00060 -0.00086 0.91629 D3 -1.16269 -0.00001 -0.00028 -0.00055 -0.00083 -1.16352 D4 -1.15070 0.00001 -0.00046 -0.00029 -0.00074 -1.15144 D5 2.99559 0.00000 -0.00030 -0.00064 -0.00094 2.99465 D6 0.91575 -0.00001 -0.00034 -0.00058 -0.00092 0.91483 D7 0.95769 0.00001 -0.00051 -0.00013 -0.00064 0.95704 D8 -1.17921 0.00000 -0.00036 -0.00049 -0.00084 -1.18005 D9 3.02414 -0.00001 -0.00039 -0.00043 -0.00082 3.02332 D10 1.06704 -0.00001 -0.00116 0.00016 -0.00100 1.06604 D11 -3.07992 0.00001 -0.00121 0.00047 -0.00075 -3.08067 D12 -0.98420 0.00001 -0.00126 0.00050 -0.00075 -0.98496 D13 -3.11784 -0.00002 -0.00100 0.00009 -0.00090 -3.11875 D14 -0.98162 0.00000 -0.00106 0.00041 -0.00065 -0.98227 D15 1.11409 0.00000 -0.00110 0.00044 -0.00066 1.11344 D16 -1.02338 -0.00001 -0.00098 0.00022 -0.00076 -1.02414 D17 1.11283 0.00000 -0.00104 0.00054 -0.00050 1.11233 D18 -3.07463 0.00001 -0.00108 0.00057 -0.00051 -3.07514 D19 3.13376 0.00000 -0.00078 0.00062 -0.00016 3.13360 D20 1.01169 -0.00001 -0.00073 0.00039 -0.00034 1.01135 D21 -1.08416 0.00000 -0.00073 0.00044 -0.00029 -1.08445 D22 -1.04710 0.00001 -0.00080 0.00073 -0.00007 -1.04717 D23 3.11402 -0.00001 -0.00075 0.00050 -0.00025 3.11377 D24 1.01817 0.00000 -0.00075 0.00055 -0.00020 1.01797 D25 1.04151 0.00001 -0.00086 0.00078 -0.00008 1.04143 D26 -1.08056 -0.00001 -0.00081 0.00055 -0.00026 -1.08082 D27 3.10678 0.00000 -0.00081 0.00060 -0.00021 3.10657 D28 1.03948 0.00000 -0.00111 0.00059 -0.00051 1.03896 D29 3.10933 -0.00001 -0.00101 0.00038 -0.00063 3.10870 D30 -1.05923 0.00000 -0.00114 0.00055 -0.00059 -1.05982 D31 3.09281 0.00001 -0.00104 0.00056 -0.00048 3.09232 D32 -1.12053 0.00000 -0.00094 0.00035 -0.00060 -1.12112 D33 0.99410 0.00000 -0.00108 0.00052 -0.00056 0.99354 D34 -1.01477 0.00001 -0.00029 0.00075 0.00046 -1.01431 D35 1.05508 0.00000 -0.00020 0.00054 0.00034 1.05542 D36 -3.11347 0.00001 -0.00033 0.00071 0.00038 -3.11309 D37 2.35915 0.00003 0.00878 0.00218 0.01097 2.37012 D38 0.14254 0.00001 0.00951 0.00201 0.01152 0.15406 D39 -1.92884 0.00002 0.00869 0.00193 0.01062 -1.91822 Item Value Threshold Converged? Maximum Force 0.000071 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.008911 0.001800 NO RMS Displacement 0.001613 0.001200 NO Predicted change in Energy=-3.063716D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.388350 1.259040 1.234647 2 1 0 1.474352 1.157704 1.273669 3 1 0 0.108654 2.304811 1.113131 4 1 0 -0.068729 0.819591 2.121710 5 6 0 -1.644793 0.531084 -0.009058 6 1 0 -1.955328 1.573906 -0.057833 7 1 0 -1.996650 -0.024777 -0.880652 8 1 0 -2.006621 0.063887 0.907301 9 6 0 0.401839 -0.916961 -0.018553 10 1 0 0.014491 -1.423504 -0.904644 11 1 0 1.492846 -0.890119 -0.039667 12 1 0 0.057971 -1.424548 0.883806 13 6 0 0.408455 1.266876 -1.264680 14 1 0 1.495202 1.242297 -1.172690 15 1 0 0.072353 0.682066 -2.125545 16 7 0 -0.120953 0.511524 0.000724 17 8 0 -0.052218 2.598780 -1.214524 18 1 0 -0.740004 2.780838 -1.907239 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091418 0.000000 3 H 1.089326 1.790742 0.000000 4 H 1.090375 1.792929 1.804044 0.000000 5 C 2.492066 3.430322 2.734958 2.665968 0.000000 6 H 2.694898 3.702544 2.483023 2.979707 1.089169 7 H 3.436700 4.252907 3.719470 3.666608 1.091999 8 H 2.696560 3.667130 3.088446 2.408590 1.090369 9 C 2.511110 2.669150 3.427314 2.796028 2.507115 10 H 3.451431 3.679522 4.240355 3.767919 2.715826 11 H 2.731789 2.432853 3.667766 3.167519 3.444639 12 H 2.726515 2.970885 3.736747 2.566051 2.742464 13 C 2.499421 2.755226 2.611738 3.448972 2.516706 14 H 2.649655 2.447910 2.876878 3.671189 3.423366 15 H 3.423981 3.707626 3.622657 4.251822 2.729635 16 N 1.529946 2.140779 2.122745 2.143878 1.523997 17 O 2.826207 3.255491 2.351654 3.781038 2.874859 18 H 3.668855 4.201918 3.173241 4.530952 3.079469 6 7 8 9 10 6 H 0.000000 7 H 1.798479 0.000000 8 H 1.792839 1.790178 0.000000 9 C 3.429606 2.700362 2.760425 0.000000 10 H 3.685342 2.449837 3.095217 1.091687 0.000000 11 H 4.238120 3.692243 3.748753 1.091542 1.793940 12 H 3.732397 3.048629 2.545296 1.090936 1.788979 13 C 2.671745 2.756878 3.463709 2.514363 2.742805 14 H 3.641295 3.726097 4.240021 2.681394 3.061185 15 H 3.030232 2.515981 3.728597 2.665495 2.434620 16 N 2.120617 2.140720 2.139627 1.521267 2.140647 17 O 2.451557 3.282581 3.840250 3.741250 4.034755 18 H 2.520714 3.241067 4.111907 4.306351 4.387590 11 12 13 14 15 11 H 0.000000 12 H 1.788095 0.000000 13 C 2.707248 3.461589 0.000000 14 H 2.414736 3.661540 1.090910 0.000000 15 H 2.973291 3.673449 1.093643 1.801747 0.000000 16 N 2.137893 2.135468 1.565911 2.126708 2.141839 17 O 3.992485 4.538976 1.410215 2.058229 2.125858 18 H 4.685016 5.109987 2.005971 2.811195 2.261067 16 17 18 16 N 0.000000 17 O 2.416235 0.000000 18 H 3.028751 0.992999 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 0.414760 0.812687 1.293837 2 1 0 0.540903 1.864249 1.030213 3 1 0 -0.549340 0.655021 1.775797 4 1 0 1.239711 0.474276 1.921413 5 6 0 0.363338 -1.493367 0.350510 6 1 0 -0.561366 -1.667973 0.898893 7 1 0 0.385447 -2.070512 -0.576246 8 1 0 1.228831 -1.737227 0.967243 9 6 0 1.636189 0.307999 -0.841363 10 1 0 1.607928 -0.299923 -1.747681 11 1 0 1.621589 1.370113 -1.092690 12 1 0 2.529429 0.073735 -0.260515 13 6 0 -0.877060 0.370097 -0.799586 14 1 0 -0.789474 1.442275 -0.980830 15 1 0 -0.824334 -0.193515 -1.735330 16 7 0 0.412062 -0.010093 0.003968 17 8 0 -2.001398 0.105548 0.009477 18 1 0 -2.525926 -0.668756 -0.324247 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4822300 2.6447579 2.6391765 Standard basis: 3-21G (6D, 7F) There are 78 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. 78 basis functions, 126 primitive gaussians, 78 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 282.5640112126 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 78 RedAO= T NBF= 78 NBsUse= 78 1.00D-06 NBFU= 78 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) 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=5831758. SCF Done: E(RB3LYP) = -287.806624787 A.U. after 9 cycles Convg = 0.2132D-08 -V/T = 2.0095 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000010984 0.000013790 0.000045095 2 1 0.000001916 0.000001361 0.000003488 3 1 0.000011292 0.000004663 0.000011120 4 1 0.000000669 0.000001497 -0.000000583 5 6 -0.000038355 -0.000004657 0.000014931 6 1 0.000003907 -0.000008013 -0.000002330 7 1 0.000026464 0.000006054 -0.000004545 8 1 0.000004284 0.000004676 -0.000018367 9 6 0.000011197 0.000010021 -0.000009682 10 1 -0.000010638 0.000018362 -0.000001891 11 1 -0.000015304 0.000006548 0.000006742 12 1 -0.000008587 -0.000004556 -0.000007995 13 6 0.000001051 0.000027467 -0.000009604 14 1 0.000002577 -0.000000025 -0.000010668 15 1 -0.000004279 -0.000002506 0.000011934 16 7 0.000010175 -0.000061560 -0.000038218 17 8 0.000002571 -0.000012415 0.000018561 18 1 0.000012045 -0.000000706 -0.000007988 ------------------------------------------------------------------- Cartesian Forces: Max 0.000061560 RMS 0.000016120 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000060761 RMS 0.000011695 Search for a local minimum. Step number 12 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 2 3 4 5 6 7 8 9 10 11 12 DE= -1.36D-06 DEPred=-3.06D-07 R= 4.44D+00 SS= 1.41D+00 RLast= 1.96D-02 DXNew= 1.4270D+00 5.8695D-02 Trust test= 4.44D+00 RLast= 1.96D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00182 0.00275 0.00349 0.00371 0.00590 Eigenvalues --- 0.04470 0.05005 0.05418 0.05815 0.05833 Eigenvalues --- 0.05901 0.05978 0.06038 0.06140 0.06565 Eigenvalues --- 0.06631 0.09458 0.13597 0.14411 0.14935 Eigenvalues --- 0.15408 0.15846 0.15979 0.16000 0.16013 Eigenvalues --- 0.16104 0.16617 0.16895 0.17843 0.19994 Eigenvalues --- 0.20627 0.27918 0.28870 0.32060 0.32560 Eigenvalues --- 0.37143 0.37210 0.37221 0.37230 0.37243 Eigenvalues --- 0.37256 0.37303 0.37316 0.37390 0.37578 Eigenvalues --- 0.38505 0.43600 0.51654 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-2.53931904D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.96088 0.02721 0.03352 -0.06878 0.04717 Iteration 1 RMS(Cart)= 0.00044281 RMS(Int)= 0.00000066 Iteration 2 RMS(Cart)= 0.00000060 RMS(Int)= 0.00000033 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06248 0.00000 0.00000 0.00000 0.00000 2.06248 R2 2.05853 0.00000 -0.00001 0.00000 -0.00001 2.05852 R3 2.06051 -0.00001 -0.00002 -0.00001 -0.00002 2.06049 R4 2.89118 0.00006 0.00010 0.00011 0.00021 2.89139 R5 2.05823 -0.00001 -0.00003 0.00000 -0.00003 2.05820 R6 2.06358 -0.00001 -0.00001 -0.00002 -0.00003 2.06355 R7 2.06050 -0.00002 -0.00002 -0.00003 -0.00005 2.06045 R8 2.87994 0.00000 0.00002 0.00002 0.00004 2.87997 R9 2.06299 -0.00001 -0.00001 0.00000 -0.00001 2.06297 R10 2.06272 -0.00001 -0.00002 -0.00002 -0.00004 2.06268 R11 2.06157 0.00000 -0.00001 0.00001 0.00000 2.06157 R12 2.87478 -0.00004 -0.00007 -0.00004 -0.00011 2.87467 R13 2.06152 0.00000 0.00003 0.00000 0.00003 2.06155 R14 2.06669 0.00000 -0.00001 0.00001 0.00000 2.06668 R15 2.95914 0.00001 -0.00010 0.00000 -0.00010 2.95904 R16 2.66492 -0.00002 0.00005 -0.00001 0.00003 2.66495 R17 1.87650 0.00000 0.00001 -0.00001 0.00000 1.87650 A1 1.92688 -0.00001 0.00001 -0.00002 -0.00001 1.92687 A2 1.92902 0.00000 -0.00001 0.00004 0.00003 1.92905 A3 1.89095 0.00000 -0.00003 0.00003 -0.00001 1.89094 A4 1.94984 -0.00001 0.00000 0.00005 0.00005 1.94988 A5 1.86880 0.00002 0.00004 -0.00004 0.00001 1.86881 A6 1.89618 0.00001 0.00000 -0.00007 -0.00007 1.89611 A7 1.93881 0.00001 0.00001 0.00001 0.00003 1.93883 A8 1.93186 0.00000 0.00010 0.00005 0.00015 1.93201 A9 1.87303 0.00000 -0.00009 0.00001 -0.00008 1.87296 A10 1.92384 0.00001 0.00004 0.00002 0.00006 1.92390 A11 1.89734 -0.00004 -0.00009 -0.00010 -0.00019 1.89715 A12 1.89749 0.00001 0.00002 0.00000 0.00002 1.89751 A13 1.92874 0.00002 0.00003 0.00005 0.00009 1.92883 A14 1.92159 0.00001 -0.00002 0.00001 -0.00001 1.92158 A15 1.90081 -0.00003 -0.00007 -0.00007 -0.00013 1.90067 A16 1.92036 0.00000 0.00002 0.00001 0.00003 1.92039 A17 1.89720 -0.00001 0.00000 0.00001 0.00001 1.89721 A18 1.89452 0.00001 0.00003 -0.00002 0.00001 1.89453 A19 1.93958 0.00000 -0.00002 -0.00006 -0.00008 1.93950 A20 1.83152 0.00001 0.00003 0.00012 0.00015 1.83167 A21 1.92165 0.00000 0.00038 -0.00006 0.00032 1.92197 A22 1.84861 -0.00002 -0.00007 0.00000 -0.00007 1.84854 A23 2.01822 0.00000 -0.00006 0.00003 -0.00003 2.01819 A24 1.89273 0.00001 -0.00029 -0.00002 -0.00031 1.89243 A25 1.90897 0.00000 0.00003 -0.00004 -0.00001 1.90896 A26 1.93329 0.00001 0.00002 0.00008 0.00010 1.93339 A27 1.87917 0.00001 0.00004 0.00002 0.00006 1.87923 A28 1.93434 -0.00001 0.00000 -0.00005 -0.00005 1.93430 A29 1.90357 0.00000 -0.00007 -0.00004 -0.00010 1.90347 A30 1.90342 0.00000 -0.00002 0.00002 0.00000 1.90343 A31 1.95477 -0.00002 0.00003 -0.00009 -0.00006 1.95471 D1 3.05339 0.00000 -0.00001 0.00008 0.00007 3.05346 D2 0.91629 0.00000 -0.00004 0.00011 0.00007 0.91636 D3 -1.16352 0.00000 -0.00006 0.00003 -0.00003 -1.16355 D4 -1.15144 -0.00001 0.00000 0.00005 0.00005 -1.15139 D5 2.99465 0.00000 -0.00003 0.00008 0.00005 2.99470 D6 0.91483 0.00000 -0.00005 0.00000 -0.00004 0.91479 D7 0.95704 0.00000 0.00002 0.00005 0.00007 0.95712 D8 -1.18005 0.00000 -0.00001 0.00009 0.00007 -1.17998 D9 3.02332 0.00000 -0.00002 0.00000 -0.00002 3.02329 D10 1.06604 0.00000 0.00014 0.00006 0.00020 1.06625 D11 -3.08067 0.00001 0.00018 0.00010 0.00029 -3.08038 D12 -0.98496 0.00000 0.00012 0.00007 0.00020 -0.98476 D13 -3.11875 0.00000 0.00006 0.00002 0.00008 -3.11866 D14 -0.98227 0.00000 0.00010 0.00007 0.00017 -0.98211 D15 1.11344 -0.00001 0.00004 0.00004 0.00008 1.11351 D16 -1.02414 0.00000 0.00007 -0.00001 0.00006 -1.02408 D17 1.11233 0.00000 0.00011 0.00004 0.00014 1.11247 D18 -3.07514 -0.00001 0.00005 0.00001 0.00005 -3.07509 D19 3.13360 0.00000 0.00021 -0.00013 0.00008 3.13368 D20 1.01135 0.00000 0.00016 -0.00010 0.00006 1.01141 D21 -1.08445 0.00001 0.00025 -0.00004 0.00021 -1.08424 D22 -1.04717 0.00000 0.00021 -0.00010 0.00011 -1.04706 D23 3.11377 0.00000 0.00016 -0.00007 0.00009 3.11386 D24 1.01797 0.00001 0.00025 -0.00001 0.00024 1.01821 D25 1.04143 0.00000 0.00025 -0.00009 0.00016 1.04159 D26 -1.08082 0.00000 0.00020 -0.00006 0.00014 -1.08068 D27 3.10657 0.00001 0.00029 0.00000 0.00029 3.10686 D28 1.03896 0.00001 0.00058 0.00001 0.00059 1.03955 D29 3.10870 0.00001 0.00059 -0.00004 0.00055 3.10925 D30 -1.05982 0.00000 0.00055 -0.00011 0.00044 -1.05938 D31 3.09232 0.00000 0.00054 0.00000 0.00054 3.09286 D32 -1.12112 0.00001 0.00056 -0.00005 0.00050 -1.12062 D33 0.99354 -0.00001 0.00051 -0.00013 0.00039 0.99393 D34 -1.01431 0.00000 0.00026 0.00002 0.00029 -1.01403 D35 1.05542 0.00000 0.00028 -0.00003 0.00025 1.05567 D36 -3.11309 -0.00001 0.00023 -0.00010 0.00013 -3.11296 D37 2.37012 -0.00001 -0.00296 0.00000 -0.00296 2.36716 D38 0.15406 -0.00001 -0.00322 0.00011 -0.00311 0.15095 D39 -1.91822 0.00000 -0.00288 0.00010 -0.00278 -1.92100 Item Value Threshold Converged? Maximum Force 0.000061 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.002389 0.001800 NO RMS Displacement 0.000443 0.001200 YES Predicted change in Energy=-4.951871D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.388337 1.259132 1.234781 2 1 0 1.474356 1.157951 1.273758 3 1 0 0.108504 2.304860 1.113262 4 1 0 -0.068672 0.819579 2.121814 5 6 0 -1.644802 0.530900 -0.008964 6 1 0 -1.955343 1.573694 -0.057980 7 1 0 -1.996425 -0.025123 -0.880529 8 1 0 -2.006588 0.063771 0.907415 9 6 0 0.401889 -0.916936 -0.018557 10 1 0 0.014529 -1.423307 -0.904732 11 1 0 1.492878 -0.890060 -0.039590 12 1 0 0.057940 -1.424636 0.883709 13 6 0 0.408215 1.266824 -1.264645 14 1 0 1.495018 1.241980 -1.173199 15 1 0 0.071629 0.682172 -2.125425 16 7 0 -0.120941 0.511473 0.000798 17 8 0 -0.052570 2.598689 -1.213952 18 1 0 -0.738740 2.781530 -1.908061 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091418 0.000000 3 H 1.089321 1.790730 0.000000 4 H 1.090363 1.792939 1.804059 0.000000 5 C 2.492163 3.430411 2.735033 2.666033 0.000000 6 H 2.694998 3.702594 2.483118 2.979885 1.089154 7 H 3.436704 4.252874 3.719509 3.666581 1.091983 8 H 2.696613 3.667207 3.088441 2.408636 1.090343 9 C 2.511237 2.669349 3.427399 2.796087 2.507043 10 H 3.451481 3.679647 4.240325 3.767948 2.715641 11 H 2.731860 2.433018 3.667843 3.167487 3.444576 12 H 2.726724 2.971216 3.736896 2.566210 2.742320 13 C 2.499517 2.755359 2.611856 3.448993 2.516586 14 H 2.650170 2.448487 2.877506 3.671602 3.423383 15 H 3.424058 3.707891 3.622647 4.251776 2.729181 16 N 1.530056 2.140872 2.122842 2.143914 1.524017 17 O 2.825793 3.255139 2.351213 3.780585 2.874535 18 H 3.669530 4.202115 3.173866 4.531901 3.081047 6 7 8 9 10 6 H 0.000000 7 H 1.798470 0.000000 8 H 1.792898 1.790182 0.000000 9 C 3.429480 2.700043 2.760429 0.000000 10 H 3.685023 2.449375 3.095188 1.091679 0.000000 11 H 4.238001 3.691954 3.748716 1.091523 1.793973 12 H 3.732301 3.048211 2.545229 1.090938 1.788968 13 C 2.671445 2.756623 3.463591 2.514276 2.742505 14 H 3.641255 3.725772 4.240092 2.681240 3.060666 15 H 3.029481 2.515328 3.728206 2.665541 2.434418 16 N 2.120566 2.140587 2.139639 1.521209 2.140492 17 O 2.451006 3.282397 3.839817 3.741005 4.034423 18 H 2.522259 3.242668 4.113460 4.306960 4.388021 11 12 13 14 15 11 H 0.000000 12 H 1.788100 0.000000 13 C 2.707287 3.461514 0.000000 14 H 2.414677 3.661544 1.090926 0.000000 15 H 2.973646 3.673379 1.093641 1.801709 0.000000 16 N 2.137834 2.135426 1.565858 2.126789 2.141739 17 O 3.992356 4.538671 1.410233 2.058482 2.125852 18 H 4.685282 5.110822 2.005946 2.810677 2.260807 16 17 18 16 N 0.000000 17 O 2.415940 0.000000 18 H 3.029617 0.992999 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 0.414540 0.828444 1.283958 2 1 0 0.540605 1.876741 1.007597 3 1 0 -0.549594 0.676559 1.767692 4 1 0 1.239473 0.497717 1.915620 5 6 0 0.363355 -1.488969 0.368614 6 1 0 -0.561525 -1.656901 0.918754 7 1 0 0.385713 -2.077150 -0.551153 8 1 0 1.228714 -1.725280 0.988421 9 6 0 1.636201 0.297760 -0.844946 10 1 0 1.607837 -0.321160 -1.743776 11 1 0 1.621689 1.356737 -1.109105 12 1 0 2.529407 0.070441 -0.261290 13 6 0 -0.876970 0.360181 -0.804179 14 1 0 -0.789367 1.429978 -0.999058 15 1 0 -0.824251 -0.215223 -1.732717 16 7 0 0.412060 -0.009993 0.004080 17 8 0 -2.001111 0.105543 0.008362 18 1 0 -2.526990 -0.671343 -0.317132 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4821801 2.6448838 2.6395112 Standard basis: 3-21G (6D, 7F) There are 78 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. 78 basis functions, 126 primitive gaussians, 78 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 282.5680639723 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 78 RedAO= T NBF= 78 NBsUse= 78 1.00D-06 NBFU= 78 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) 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=5831758. SCF Done: E(RB3LYP) = -287.806623623 A.U. after 9 cycles Convg = 0.1908D-08 -V/T = 2.0095 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002205 0.000005602 0.000006733 2 1 -0.000006855 -0.000009775 -0.000001678 3 1 -0.000005772 -0.000010925 -0.000002476 4 1 -0.000003859 -0.000008805 -0.000003530 5 6 -0.000006781 -0.000000639 -0.000009695 6 1 0.000000176 0.000003563 0.000003277 7 1 -0.000007565 0.000004704 -0.000007310 8 1 -0.000002103 -0.000001734 0.000000493 9 6 -0.000009916 0.000011371 -0.000002238 10 1 0.000006855 -0.000009115 -0.000001788 11 1 0.000002078 -0.000005971 -0.000002920 12 1 0.000000871 -0.000004985 -0.000003868 13 6 0.000008239 -0.000003575 0.000005805 14 1 0.000001158 -0.000000657 0.000011783 15 1 0.000002275 0.000006955 -0.000001873 16 7 0.000017227 0.000009495 0.000003644 17 8 -0.000004099 0.000007253 -0.000000303 18 1 0.000005866 0.000007237 0.000005941 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017227 RMS 0.000006315 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000018298 RMS 0.000005232 Search for a local minimum. Step number 13 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 2 3 4 5 6 7 8 9 10 11 12 13 DE= 1.16D-06 DEPred=-4.95D-08 R=-2.35D+01 Trust test=-2.35D+01 RLast= 5.37D-03 DXMaxT set to 4.24D-01 ITU= -1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00171 0.00254 0.00356 0.00372 0.00605 Eigenvalues --- 0.04488 0.05047 0.05315 0.05812 0.05846 Eigenvalues --- 0.05928 0.05979 0.06050 0.06174 0.06576 Eigenvalues --- 0.06761 0.09476 0.13618 0.14300 0.14695 Eigenvalues --- 0.15261 0.15632 0.15989 0.16003 0.16032 Eigenvalues --- 0.16180 0.16795 0.17172 0.17737 0.20126 Eigenvalues --- 0.21575 0.27539 0.29252 0.32566 0.34709 Eigenvalues --- 0.37091 0.37177 0.37214 0.37226 0.37246 Eigenvalues --- 0.37250 0.37267 0.37390 0.37443 0.37660 Eigenvalues --- 0.40498 0.43561 0.51692 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-4.60986607D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.72907 0.19647 0.08524 -0.01074 -0.00005 Iteration 1 RMS(Cart)= 0.00012409 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06248 0.00000 0.00000 -0.00001 -0.00001 2.06247 R2 2.05852 -0.00001 0.00000 -0.00001 -0.00001 2.05851 R3 2.06049 0.00000 0.00001 -0.00001 0.00000 2.06048 R4 2.89139 -0.00002 -0.00006 0.00004 -0.00002 2.89137 R5 2.05820 0.00000 0.00000 0.00000 0.00000 2.05820 R6 2.06355 0.00000 0.00001 0.00000 0.00001 2.06356 R7 2.06045 0.00000 0.00001 0.00000 0.00001 2.06046 R8 2.87997 0.00002 -0.00002 0.00007 0.00005 2.88002 R9 2.06297 0.00000 0.00000 -0.00001 0.00000 2.06297 R10 2.06268 0.00000 0.00001 -0.00001 0.00000 2.06268 R11 2.06157 0.00000 0.00000 0.00000 0.00000 2.06157 R12 2.87467 0.00001 0.00003 -0.00002 0.00001 2.87468 R13 2.06155 0.00000 0.00000 0.00000 0.00000 2.06155 R14 2.06668 0.00000 0.00000 0.00000 0.00000 2.06668 R15 2.95904 0.00000 -0.00002 -0.00001 -0.00003 2.95901 R16 2.66495 0.00001 0.00002 -0.00001 0.00002 2.66497 R17 1.87650 0.00000 0.00000 0.00000 0.00000 1.87649 A1 1.92687 0.00001 0.00001 0.00002 0.00003 1.92690 A2 1.92905 0.00001 -0.00001 0.00002 0.00001 1.92906 A3 1.89094 -0.00001 0.00000 -0.00005 -0.00005 1.89089 A4 1.94988 0.00001 -0.00002 0.00005 0.00003 1.94991 A5 1.86881 -0.00001 0.00000 -0.00001 -0.00001 1.86879 A6 1.89611 0.00000 0.00002 -0.00002 0.00000 1.89611 A7 1.93883 0.00000 0.00000 -0.00001 -0.00001 1.93882 A8 1.93201 0.00000 -0.00002 0.00000 -0.00002 1.93198 A9 1.87296 0.00000 0.00000 -0.00001 -0.00001 1.87295 A10 1.92390 0.00000 -0.00002 0.00003 0.00002 1.92392 A11 1.89715 0.00001 0.00005 -0.00001 0.00004 1.89719 A12 1.89751 0.00000 -0.00001 -0.00001 -0.00002 1.89749 A13 1.92883 -0.00001 -0.00003 -0.00001 -0.00003 1.92880 A14 1.92158 -0.00001 0.00001 -0.00004 -0.00003 1.92155 A15 1.90067 0.00002 0.00003 0.00004 0.00007 1.90074 A16 1.92039 0.00000 0.00000 -0.00003 -0.00003 1.92037 A17 1.89721 0.00000 -0.00001 0.00002 0.00001 1.89722 A18 1.89453 0.00000 -0.00001 0.00002 0.00001 1.89454 A19 1.93950 0.00000 0.00001 0.00002 0.00003 1.93953 A20 1.83167 -0.00001 -0.00002 -0.00003 -0.00005 1.83163 A21 1.92197 0.00000 -0.00001 0.00003 0.00002 1.92200 A22 1.84854 0.00000 0.00003 -0.00001 0.00001 1.84855 A23 2.01819 0.00000 -0.00002 0.00000 -0.00001 2.01818 A24 1.89243 0.00000 0.00001 -0.00002 -0.00001 1.89242 A25 1.90896 0.00000 -0.00001 -0.00001 -0.00001 1.90894 A26 1.93339 0.00000 -0.00004 0.00000 -0.00004 1.93336 A27 1.87923 0.00000 -0.00001 -0.00001 -0.00002 1.87921 A28 1.93430 0.00000 0.00001 0.00002 0.00003 1.93433 A29 1.90347 0.00000 0.00004 -0.00001 0.00003 1.90350 A30 1.90343 0.00000 0.00000 0.00001 0.00001 1.90344 A31 1.95471 0.00001 0.00001 0.00000 0.00001 1.95472 D1 3.05346 0.00000 0.00006 -0.00009 -0.00003 3.05343 D2 0.91636 0.00000 0.00007 -0.00011 -0.00004 0.91632 D3 -1.16355 0.00000 0.00010 -0.00011 -0.00002 -1.16357 D4 -1.15139 0.00000 0.00007 -0.00010 -0.00003 -1.15142 D5 2.99470 0.00000 0.00009 -0.00013 -0.00004 2.99466 D6 0.91479 0.00000 0.00011 -0.00013 -0.00002 0.91476 D7 0.95712 0.00000 0.00005 -0.00007 -0.00001 0.95710 D8 -1.17998 0.00000 0.00007 -0.00009 -0.00002 -1.18000 D9 3.02329 0.00000 0.00009 -0.00009 0.00000 3.02329 D10 1.06625 0.00000 0.00002 -0.00032 -0.00030 1.06595 D11 -3.08038 -0.00001 -0.00002 -0.00031 -0.00033 -3.08071 D12 -0.98476 0.00000 0.00001 -0.00029 -0.00028 -0.98504 D13 -3.11866 0.00000 0.00005 -0.00034 -0.00029 -3.11895 D14 -0.98211 0.00000 0.00001 -0.00033 -0.00032 -0.98243 D15 1.11351 0.00000 0.00004 -0.00031 -0.00027 1.11324 D16 -1.02408 0.00000 0.00005 -0.00030 -0.00026 -1.02434 D17 1.11247 0.00000 0.00000 -0.00029 -0.00029 1.11218 D18 -3.07509 0.00000 0.00004 -0.00027 -0.00024 -3.07533 D19 3.13368 0.00000 -0.00006 -0.00002 -0.00008 3.13359 D20 1.01141 0.00000 -0.00004 -0.00003 -0.00006 1.01134 D21 -1.08424 0.00000 -0.00009 -0.00003 -0.00012 -1.08436 D22 -1.04706 0.00000 -0.00008 0.00000 -0.00008 -1.04713 D23 3.11386 0.00000 -0.00005 0.00000 -0.00006 3.11380 D24 1.01821 0.00000 -0.00011 -0.00001 -0.00012 1.01810 D25 1.04159 0.00000 -0.00009 -0.00001 -0.00010 1.04149 D26 -1.08068 0.00000 -0.00007 -0.00002 -0.00008 -1.08076 D27 3.10686 -0.00001 -0.00012 -0.00002 -0.00014 3.10672 D28 1.03955 0.00000 -0.00009 0.00004 -0.00004 1.03951 D29 3.10925 0.00000 -0.00008 0.00002 -0.00006 3.10920 D30 -1.05938 0.00000 -0.00004 0.00004 0.00000 -1.05938 D31 3.09286 0.00000 -0.00008 0.00005 -0.00003 3.09283 D32 -1.12062 0.00000 -0.00007 0.00002 -0.00004 -1.12066 D33 0.99393 0.00000 -0.00003 0.00005 0.00002 0.99395 D34 -1.01403 0.00000 -0.00007 0.00003 -0.00004 -1.01407 D35 1.05567 0.00000 -0.00006 0.00001 -0.00006 1.05562 D36 -3.11296 0.00000 -0.00003 0.00003 0.00000 -3.11296 D37 2.36716 0.00000 -0.00003 -0.00013 -0.00016 2.36701 D38 0.15095 0.00000 -0.00002 -0.00018 -0.00020 0.15075 D39 -1.92100 -0.00001 -0.00005 -0.00015 -0.00020 -1.92121 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000594 0.001800 YES RMS Displacement 0.000124 0.001200 YES Predicted change in Energy=-6.367612D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0914 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0893 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0904 -DE/DX = 0.0 ! ! R4 R(1,16) 1.5301 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0892 -DE/DX = 0.0 ! ! R6 R(5,7) 1.092 -DE/DX = 0.0 ! ! R7 R(5,8) 1.0903 -DE/DX = 0.0 ! ! R8 R(5,16) 1.524 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0917 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0915 -DE/DX = 0.0 ! ! R11 R(9,12) 1.0909 -DE/DX = 0.0 ! ! R12 R(9,16) 1.5212 -DE/DX = 0.0 ! ! R13 R(13,14) 1.0909 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0936 -DE/DX = 0.0 ! ! R15 R(13,16) 1.5659 -DE/DX = 0.0 ! ! R16 R(13,17) 1.4102 -DE/DX = 0.0 ! ! R17 R(17,18) 0.993 -DE/DX = 0.0 ! ! A1 A(2,1,3) 110.4015 -DE/DX = 0.0 ! ! A2 A(2,1,4) 110.5263 -DE/DX = 0.0 ! ! A3 A(2,1,16) 108.3429 -DE/DX = 0.0 ! ! A4 A(3,1,4) 111.7202 -DE/DX = 0.0 ! ! A5 A(3,1,16) 107.0748 -DE/DX = 0.0 ! ! A6 A(4,1,16) 108.639 -DE/DX = 0.0 ! ! A7 A(6,5,7) 111.0869 -DE/DX = 0.0 ! ! A8 A(6,5,8) 110.6958 -DE/DX = 0.0 ! ! A9 A(6,5,16) 107.3126 -DE/DX = 0.0 ! ! A10 A(7,5,8) 110.2314 -DE/DX = 0.0 ! ! A11 A(7,5,16) 108.6987 -DE/DX = 0.0 ! ! A12 A(8,5,16) 108.7192 -DE/DX = 0.0 ! ! A13 A(10,9,11) 110.5139 -DE/DX = 0.0 ! ! A14 A(10,9,12) 110.0983 -DE/DX = 0.0 ! ! A15 A(10,9,16) 108.9005 -DE/DX = 0.0 ! ! A16 A(11,9,12) 110.0305 -DE/DX = 0.0 ! ! A17 A(11,9,16) 108.7022 -DE/DX = 0.0 ! ! A18 A(12,9,16) 108.5485 -DE/DX = 0.0 ! ! A19 A(14,13,15) 111.1251 -DE/DX = 0.0 ! ! A20 A(14,13,16) 104.9472 -DE/DX = 0.0 ! ! A21 A(14,13,17) 110.121 -DE/DX = 0.0 ! ! A22 A(15,13,16) 105.9136 -DE/DX = 0.0 ! ! A23 A(15,13,17) 115.6337 -DE/DX = 0.0 ! ! A24 A(16,13,17) 108.428 -DE/DX = 0.0 ! ! A25 A(1,16,5) 109.3752 -DE/DX = 0.0 ! ! A26 A(1,16,9) 110.7752 -DE/DX = 0.0 ! ! A27 A(1,16,13) 107.672 -DE/DX = 0.0 ! ! A28 A(5,16,9) 110.827 -DE/DX = 0.0 ! ! A29 A(5,16,13) 109.0609 -DE/DX = 0.0 ! ! A30 A(9,16,13) 109.0584 -DE/DX = 0.0 ! ! A31 A(13,17,18) 111.9967 -DE/DX = 0.0 ! ! D1 D(2,1,16,5) 174.9502 -DE/DX = 0.0 ! ! D2 D(2,1,16,9) 52.5036 -DE/DX = 0.0 ! ! D3 D(2,1,16,13) -66.6666 -DE/DX = 0.0 ! ! D4 D(3,1,16,5) -65.9698 -DE/DX = 0.0 ! ! D5 D(3,1,16,9) 171.5836 -DE/DX = 0.0 ! ! D6 D(3,1,16,13) 52.4134 -DE/DX = 0.0 ! ! D7 D(4,1,16,5) 54.8387 -DE/DX = 0.0 ! ! D8 D(4,1,16,9) -67.6079 -DE/DX = 0.0 ! ! D9 D(4,1,16,13) 173.2219 -DE/DX = 0.0 ! ! D10 D(6,5,16,1) 61.0914 -DE/DX = 0.0 ! ! D11 D(6,5,16,9) -176.4929 -DE/DX = 0.0 ! ! D12 D(6,5,16,13) -56.4226 -DE/DX = 0.0 ! ! D13 D(7,5,16,1) -178.6863 -DE/DX = 0.0 ! ! D14 D(7,5,16,9) -56.2706 -DE/DX = 0.0 ! ! D15 D(7,5,16,13) 63.7997 -DE/DX = 0.0 ! ! D16 D(8,5,16,1) -58.6757 -DE/DX = 0.0 ! ! D17 D(8,5,16,9) 63.74 -DE/DX = 0.0 ! ! D18 D(8,5,16,13) -176.1897 -DE/DX = 0.0 ! ! D19 D(10,9,16,1) 179.5464 -DE/DX = 0.0 ! ! D20 D(10,9,16,5) 57.9494 -DE/DX = 0.0 ! ! D21 D(10,9,16,13) -62.1223 -DE/DX = 0.0 ! ! D22 D(11,9,16,1) -59.9919 -DE/DX = 0.0 ! ! D23 D(11,9,16,5) 178.411 -DE/DX = 0.0 ! ! D24 D(11,9,16,13) 58.3393 -DE/DX = 0.0 ! ! D25 D(12,9,16,1) 59.6787 -DE/DX = 0.0 ! ! D26 D(12,9,16,5) -61.9183 -DE/DX = 0.0 ! ! D27 D(12,9,16,13) 178.0099 -DE/DX = 0.0 ! ! D28 D(14,13,16,1) 59.5621 -DE/DX = 0.0 ! ! D29 D(14,13,16,5) 178.1471 -DE/DX = 0.0 ! ! D30 D(14,13,16,9) -60.698 -DE/DX = 0.0 ! ! D31 D(15,13,16,1) 177.2081 -DE/DX = 0.0 ! ! D32 D(15,13,16,5) -64.2069 -DE/DX = 0.0 ! ! D33 D(15,13,16,9) 56.948 -DE/DX = 0.0 ! ! D34 D(17,13,16,1) -58.0994 -DE/DX = 0.0 ! ! D35 D(17,13,16,5) 60.4856 -DE/DX = 0.0 ! ! D36 D(17,13,16,9) -178.3596 -DE/DX = 0.0 ! ! D37 D(14,13,17,18) 135.6285 -DE/DX = 0.0 ! ! D38 D(15,13,17,18) 8.6489 -DE/DX = 0.0 ! ! D39 D(16,13,17,18) -110.0653 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.388337 1.259132 1.234781 2 1 0 1.474356 1.157951 1.273758 3 1 0 0.108504 2.304860 1.113262 4 1 0 -0.068672 0.819579 2.121814 5 6 0 -1.644802 0.530900 -0.008964 6 1 0 -1.955343 1.573694 -0.057980 7 1 0 -1.996425 -0.025123 -0.880529 8 1 0 -2.006588 0.063771 0.907415 9 6 0 0.401889 -0.916936 -0.018557 10 1 0 0.014529 -1.423307 -0.904732 11 1 0 1.492878 -0.890060 -0.039590 12 1 0 0.057940 -1.424636 0.883709 13 6 0 0.408215 1.266824 -1.264645 14 1 0 1.495018 1.241980 -1.173199 15 1 0 0.071629 0.682172 -2.125425 16 7 0 -0.120941 0.511473 0.000798 17 8 0 -0.052570 2.598689 -1.213952 18 1 0 -0.738740 2.781530 -1.908061 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091418 0.000000 3 H 1.089321 1.790730 0.000000 4 H 1.090363 1.792939 1.804059 0.000000 5 C 2.492163 3.430411 2.735033 2.666033 0.000000 6 H 2.694998 3.702594 2.483118 2.979885 1.089154 7 H 3.436704 4.252874 3.719509 3.666581 1.091983 8 H 2.696613 3.667207 3.088441 2.408636 1.090343 9 C 2.511237 2.669349 3.427399 2.796087 2.507043 10 H 3.451481 3.679647 4.240325 3.767948 2.715641 11 H 2.731860 2.433018 3.667843 3.167487 3.444576 12 H 2.726724 2.971216 3.736896 2.566210 2.742320 13 C 2.499517 2.755359 2.611856 3.448993 2.516586 14 H 2.650170 2.448487 2.877506 3.671602 3.423383 15 H 3.424058 3.707891 3.622647 4.251776 2.729181 16 N 1.530056 2.140872 2.122842 2.143914 1.524017 17 O 2.825793 3.255139 2.351213 3.780585 2.874535 18 H 3.669530 4.202115 3.173866 4.531901 3.081047 6 7 8 9 10 6 H 0.000000 7 H 1.798470 0.000000 8 H 1.792898 1.790182 0.000000 9 C 3.429480 2.700043 2.760429 0.000000 10 H 3.685023 2.449375 3.095188 1.091679 0.000000 11 H 4.238001 3.691954 3.748716 1.091523 1.793973 12 H 3.732301 3.048211 2.545229 1.090938 1.788968 13 C 2.671445 2.756623 3.463591 2.514276 2.742505 14 H 3.641255 3.725772 4.240092 2.681240 3.060666 15 H 3.029481 2.515328 3.728206 2.665541 2.434418 16 N 2.120566 2.140587 2.139639 1.521209 2.140492 17 O 2.451006 3.282397 3.839817 3.741005 4.034423 18 H 2.522259 3.242668 4.113460 4.306960 4.388021 11 12 13 14 15 11 H 0.000000 12 H 1.788100 0.000000 13 C 2.707287 3.461514 0.000000 14 H 2.414677 3.661544 1.090926 0.000000 15 H 2.973646 3.673379 1.093641 1.801709 0.000000 16 N 2.137834 2.135426 1.565858 2.126789 2.141739 17 O 3.992356 4.538671 1.410233 2.058482 2.125852 18 H 4.685282 5.110822 2.005946 2.810677 2.260807 16 17 18 16 N 0.000000 17 O 2.415940 0.000000 18 H 3.029617 0.992999 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 0.414540 0.828444 1.283958 2 1 0 0.540605 1.876741 1.007597 3 1 0 -0.549594 0.676559 1.767692 4 1 0 1.239473 0.497717 1.915620 5 6 0 0.363355 -1.488969 0.368614 6 1 0 -0.561525 -1.656901 0.918754 7 1 0 0.385713 -2.077150 -0.551153 8 1 0 1.228714 -1.725280 0.988421 9 6 0 1.636201 0.297760 -0.844946 10 1 0 1.607837 -0.321160 -1.743776 11 1 0 1.621689 1.356737 -1.109105 12 1 0 2.529407 0.070441 -0.261290 13 6 0 -0.876970 0.360181 -0.804179 14 1 0 -0.789367 1.429978 -0.999058 15 1 0 -0.824251 -0.215223 -1.732717 16 7 0 0.412060 -0.009993 0.004080 17 8 0 -2.001111 0.105543 0.008362 18 1 0 -2.526990 -0.671343 -0.317132 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4821801 2.6448838 2.6395112 ********************************************************************** 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.23688 -14.56037 -10.41188 -10.35074 -10.34732 Alpha occ. eigenvalues -- -10.33930 -1.23429 -1.17111 -0.92419 -0.91736 Alpha occ. eigenvalues -- -0.90382 -0.80140 -0.72646 -0.70693 -0.69611 Alpha occ. eigenvalues -- -0.66724 -0.63289 -0.60416 -0.59331 -0.58054 Alpha occ. eigenvalues -- -0.57793 -0.57353 -0.57126 -0.51260 -0.47029 Alpha virt. eigenvalues -- -0.11340 -0.08901 -0.06090 -0.05477 -0.05282 Alpha virt. eigenvalues -- -0.03978 -0.01226 -0.00614 -0.00101 0.00250 Alpha virt. eigenvalues -- 0.01570 0.01963 0.02752 0.03770 0.04942 Alpha virt. eigenvalues -- 0.06122 0.08228 0.44670 0.44880 0.45014 Alpha virt. eigenvalues -- 0.46259 0.47130 0.50755 0.57668 0.59594 Alpha virt. eigenvalues -- 0.60046 0.74166 0.77363 0.78284 0.78670 Alpha virt. eigenvalues -- 0.82509 0.83573 0.85245 0.85953 0.89904 Alpha virt. eigenvalues -- 0.90434 0.92673 0.93501 0.96034 0.98125 Alpha virt. eigenvalues -- 0.99422 1.21888 1.25953 1.26959 1.28070 Alpha virt. eigenvalues -- 1.43865 1.49293 1.65731 1.77297 1.77746 Alpha virt. eigenvalues -- 1.81836 2.55539 2.86612 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.372392 0.359526 0.347018 0.361096 -0.063644 -0.001529 2 H 0.359526 0.439486 -0.019200 -0.020918 0.002785 0.000006 3 H 0.347018 -0.019200 0.410147 -0.018064 -0.001313 0.003213 4 H 0.361096 -0.020918 -0.018064 0.435876 -0.001600 -0.000228 5 C -0.063644 0.002785 -0.001313 -0.001600 5.363817 0.346839 6 H -0.001529 0.000006 0.003213 -0.000228 0.346839 0.438581 7 H 0.002856 -0.000081 -0.000012 0.000017 0.359083 -0.020717 8 H -0.001526 0.000000 -0.000115 0.002861 0.361449 -0.018353 9 C -0.059731 -0.001332 0.002615 -0.000856 -0.059553 0.003075 10 H 0.002788 0.000015 -0.000071 -0.000036 -0.001037 -0.000005 11 H -0.001152 0.002699 -0.000015 -0.000144 0.002845 -0.000074 12 H -0.000694 -0.000281 -0.000010 0.001974 -0.001244 -0.000062 13 C -0.061744 -0.000599 -0.003980 0.002763 -0.056141 -0.000646 14 H -0.002079 0.003074 -0.000239 -0.000054 0.002944 0.000280 15 H 0.002950 -0.000047 0.000407 -0.000059 -0.002149 0.000262 16 N 0.182000 -0.025806 -0.027210 -0.024581 0.180239 -0.030842 17 O -0.006064 -0.000073 0.017806 0.000070 -0.003430 0.014385 18 H 0.000236 0.000004 -0.000489 -0.000004 0.001355 0.000250 7 8 9 10 11 12 1 C 0.002856 -0.001526 -0.059731 0.002788 -0.001152 -0.000694 2 H -0.000081 0.000000 -0.001332 0.000015 0.002699 -0.000281 3 H -0.000012 -0.000115 0.002615 -0.000071 -0.000015 -0.000010 4 H 0.000017 0.002861 -0.000856 -0.000036 -0.000144 0.001974 5 C 0.359083 0.361449 -0.059553 -0.001037 0.002845 -0.001244 6 H -0.020717 -0.018353 0.003075 -0.000005 -0.000074 -0.000062 7 H 0.447113 -0.020449 -0.001319 0.002657 -0.000009 -0.000188 8 H -0.020449 0.425415 -0.000590 -0.000175 -0.000025 0.001955 9 C -0.001319 -0.000590 5.335356 0.359186 0.359659 0.361312 10 H 0.002657 -0.000175 0.359186 0.439646 -0.020697 -0.020489 11 H -0.000009 -0.000025 0.359659 -0.020697 0.434532 -0.020475 12 H -0.000188 0.001955 0.361312 -0.020489 -0.020475 0.425804 13 C -0.001052 0.002840 -0.053998 -0.001386 -0.000911 0.002104 14 H -0.000040 -0.000051 0.001706 -0.000205 0.003470 -0.000169 15 H 0.002752 -0.000052 0.001210 0.002974 -0.000405 -0.000026 16 N -0.025995 -0.024366 0.180849 -0.026007 -0.026096 -0.023580 17 O -0.000152 0.000109 0.000959 0.000002 0.000006 -0.000018 18 H -0.000086 -0.000003 -0.000070 -0.000004 0.000002 0.000001 13 14 15 16 17 18 1 C -0.061744 -0.002079 0.002950 0.182000 -0.006064 0.000236 2 H -0.000599 0.003074 -0.000047 -0.025806 -0.000073 0.000004 3 H -0.003980 -0.000239 0.000407 -0.027210 0.017806 -0.000489 4 H 0.002763 -0.000054 -0.000059 -0.024581 0.000070 -0.000004 5 C -0.056141 0.002944 -0.002149 0.180239 -0.003430 0.001355 6 H -0.000646 0.000280 0.000262 -0.030842 0.014385 0.000250 7 H -0.001052 -0.000040 0.002752 -0.025995 -0.000152 -0.000086 8 H 0.002840 -0.000051 -0.000052 -0.024366 0.000109 -0.000003 9 C -0.053998 0.001706 0.001210 0.180849 0.000959 -0.000070 10 H -0.001386 -0.000205 0.002974 -0.026007 0.000002 -0.000004 11 H -0.000911 0.003470 -0.000405 -0.026096 0.000006 0.000002 12 H 0.002104 -0.000169 -0.000026 -0.023580 -0.000018 0.000001 13 C 5.092762 0.355579 0.336957 0.115002 0.274366 -0.039806 14 H 0.355579 0.462999 -0.030294 -0.041490 -0.033586 0.004048 15 H 0.336957 -0.030294 0.498390 -0.031343 -0.023489 -0.008521 16 N 0.115002 -0.041490 -0.031343 7.232177 -0.040365 0.001645 17 O 0.274366 -0.033586 -0.023489 -0.040365 8.074593 0.256084 18 H -0.039806 0.004048 -0.008521 0.001645 0.256084 0.388119 Mulliken atomic charges: 1 1 C -0.432697 2 H 0.260743 3 H 0.289514 4 H 0.261888 5 C -0.431247 6 H 0.265566 7 H 0.255625 8 H 0.271077 9 C -0.428480 10 H 0.262845 11 H 0.266791 12 H 0.274087 13 C 0.037891 14 H 0.274108 15 H 0.250484 16 N -0.544231 17 O -0.531203 18 H 0.397241 Sum of Mulliken atomic charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.379447 5 C 0.361021 9 C 0.375242 13 C 0.562483 16 N -0.544231 17 O -0.133962 Sum of Mulliken charges with hydrogens summed into heavy atoms = 1.00000 Electronic spatial extent (au): = 615.9872 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.3876 Y= -1.2031 Z= -1.3298 Tot= 2.2675 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.1377 YY= -30.2907 ZZ= -30.6379 XY= 3.8109 XZ= 2.5883 YZ= 0.1427 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.5511 YY= -0.6020 ZZ= -0.9492 XY= 3.8109 XZ= 2.5883 YZ= 0.1427 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -9.1771 YYY= -0.9228 ZZZ= -0.3301 XYY= -2.2412 XXY= -10.2434 XXZ= -6.4322 XZZ= -0.3835 YZZ= 0.5000 YYZ= -0.0517 XYZ= -1.2356 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -295.3719 YYYY= -176.7283 ZZZZ= -181.7725 XXXY= 27.9657 XXXZ= 11.6931 YYYX= 2.6421 YYYZ= -1.9493 ZZZX= 1.8246 ZZZY= 4.8912 XXYY= -84.0884 XXZZ= -81.1393 YYZZ= -59.2901 XXYZ= -0.7062 YYXZ= 1.5021 ZZXY= 0.1879 N-N= 2.825680639723D+02 E-N=-1.223632621832D+03 KE= 2.850859368066D+02 1\1\GINC-CX1-7-36-2\FOpt\RB3LYP\3-21G\C4H12N1O1(1+)\SCAN-USER-1\25-Jan -2013\0\\# opt b3lyp/3-21g geom=connectivity\\Title Card Required\\1,1 \C,0.3883372067,1.2591318898,1.2347807336\H,1.4743562706,1.1579510006, 1.2737581907\H,0.1085037626,2.304860174,1.1132620846\H,-0.0686722643,0 .8195790785,2.1218136548\C,-1.6448022571,0.5309004749,-0.0089636307\H, -1.9553430631,1.5736941212,-0.0579796715\H,-1.9964245964,-0.0251232795 ,-0.8805292415\H,-2.0065879056,0.0637705752,0.9074149609\C,0.401888573 5,-0.9169362056,-0.0185574649\H,0.0145288253,-1.4233066891,-0.90473161 55\H,1.4928780512,-0.8900596609,-0.0395903524\H,0.0579401021,-1.424635 7884,0.8837093492\C,0.408215478,1.2668244241,-1.2646454053\H,1.4950180 978,1.2419802176,-1.1731989993\H,0.0716287411,0.6821719486,-2.12542510 28\N,-0.1209405288,0.5114727291,0.000798458\O,-0.0525701128,2.59868910 85,-1.2139518301\H,-0.7387395008,2.7815296514,-1.9080605773\\Version=E M64L-G09RevC.01\State=1-A\HF=-287.8066236\RMSD=1.908e-09\RMSF=6.315e-0 6\Dipole=-0.3253103,-0.7925624,-0.2487146\Quadrupole=-0.4294318,-1.623 2415,2.0526734,-1.8884413,1.364368,-1.9523871\PG=C01 [X(C4H12N1O1)]\\@ The mind is not a vessel to be filled but a fire to be kindled. -- Plutarch Job cpu time: 0 days 0 hours 6 minutes 3.1 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Jan 25 14:15:51 2013.