Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/87053/Gau-12989.inp" -scrdir="/home/scan-user-1/run/87053/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 12990. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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 D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 30-Jan-2014 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.6405086.cx1b/rwf ------------------------------------------------------------- # opt=vtight b3lyp/6-31g(d,p) geom=connectivity int=ultrafine ------------------------------------------------------------- 1/7=1,14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/7=1,14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/7=1,14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------------------- Me3NCH2OH Optimisation ---------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C 0.15387 -1.0271 0.00471 H -0.20281 -1.53149 -0.86894 H 1.22387 -1.02711 0.0047 H -0.2028 -1.53149 0.87836 C -1.89945 0.42486 0.00471 H -2.25612 -0.08124 0.87738 H -2.2561 1.43366 0.00666 H -2.25612 -0.07785 -0.86992 C 0.1539 1.15079 -1.2527 H -0.20293 2.15954 -1.25281 H 1.2239 1.15097 -1.25259 H -0.2026 0.64627 -2.12635 C 0.1539 1.15079 1.26211 H -0.20291 0.64649 2.13576 H -0.20262 2.15965 1.26203 O 1.5839 1.15058 1.26222 H 1.90432 1.60306 2.04593 N -0.35945 0.42484 0.00471 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.07 estimate D2E/DX2 ! ! R4 R(1,18) 1.54 estimate D2E/DX2 ! ! R5 R(5,6) 1.07 estimate D2E/DX2 ! ! R6 R(5,7) 1.07 estimate D2E/DX2 ! ! R7 R(5,8) 1.07 estimate D2E/DX2 ! ! R8 R(5,18) 1.54 estimate D2E/DX2 ! ! R9 R(9,10) 1.07 estimate D2E/DX2 ! ! R10 R(9,11) 1.07 estimate D2E/DX2 ! ! R11 R(9,12) 1.07 estimate D2E/DX2 ! ! R12 R(9,18) 1.54 estimate D2E/DX2 ! ! R13 R(13,14) 1.07 estimate D2E/DX2 ! ! R14 R(13,15) 1.07 estimate D2E/DX2 ! ! R15 R(13,16) 1.43 estimate D2E/DX2 ! ! R16 R(13,18) 1.54 estimate D2E/DX2 ! ! R17 R(16,17) 0.96 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.4713 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,18) 109.4712 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.4712 estimate D2E/DX2 ! ! A5 A(3,1,18) 109.4712 estimate D2E/DX2 ! ! A6 A(4,1,18) 109.4712 estimate D2E/DX2 ! ! A7 A(6,5,7) 109.4713 estimate D2E/DX2 ! ! A8 A(6,5,8) 109.4712 estimate D2E/DX2 ! ! A9 A(6,5,18) 109.4712 estimate D2E/DX2 ! ! A10 A(7,5,8) 109.4712 estimate D2E/DX2 ! ! A11 A(7,5,18) 109.4712 estimate D2E/DX2 ! ! A12 A(8,5,18) 109.4712 estimate D2E/DX2 ! ! A13 A(10,9,11) 109.4713 estimate D2E/DX2 ! ! A14 A(10,9,12) 109.4712 estimate D2E/DX2 ! ! A15 A(10,9,18) 109.4712 estimate D2E/DX2 ! ! A16 A(11,9,12) 109.4712 estimate D2E/DX2 ! ! A17 A(11,9,18) 109.4712 estimate D2E/DX2 ! ! A18 A(12,9,18) 109.4712 estimate D2E/DX2 ! ! A19 A(14,13,15) 109.4712 estimate D2E/DX2 ! ! A20 A(14,13,16) 109.4713 estimate D2E/DX2 ! ! A21 A(14,13,18) 109.4712 estimate D2E/DX2 ! ! A22 A(15,13,16) 109.4712 estimate D2E/DX2 ! ! A23 A(15,13,18) 109.4712 estimate D2E/DX2 ! ! A24 A(16,13,18) 109.4712 estimate D2E/DX2 ! ! A25 A(13,16,17) 109.4977 estimate D2E/DX2 ! ! A26 A(1,18,5) 109.4712 estimate D2E/DX2 ! ! A27 A(1,18,9) 109.4712 estimate D2E/DX2 ! ! A28 A(1,18,13) 109.4712 estimate D2E/DX2 ! ! A29 A(5,18,9) 109.4712 estimate D2E/DX2 ! ! A30 A(5,18,13) 109.4712 estimate D2E/DX2 ! ! A31 A(9,18,13) 109.4713 estimate D2E/DX2 ! ! D1 D(2,1,18,5) 59.9999 estimate D2E/DX2 ! ! D2 D(2,1,18,9) -60.0001 estimate D2E/DX2 ! ! D3 D(2,1,18,13) 179.9998 estimate D2E/DX2 ! ! D4 D(3,1,18,5) 179.9999 estimate D2E/DX2 ! ! D5 D(3,1,18,9) 59.9999 estimate D2E/DX2 ! ! D6 D(3,1,18,13) -60.0001 estimate D2E/DX2 ! ! D7 D(4,1,18,5) -60.0001 estimate D2E/DX2 ! ! D8 D(4,1,18,9) 179.9999 estimate D2E/DX2 ! ! D9 D(4,1,18,13) 59.9999 estimate D2E/DX2 ! ! D10 D(6,5,18,1) 59.8889 estimate D2E/DX2 ! ! D11 D(6,5,18,9) 179.8889 estimate D2E/DX2 ! ! D12 D(6,5,18,13) -60.1111 estimate D2E/DX2 ! ! D13 D(7,5,18,1) 179.8889 estimate D2E/DX2 ! ! D14 D(7,5,18,9) -60.1111 estimate D2E/DX2 ! ! D15 D(7,5,18,13) 59.8889 estimate D2E/DX2 ! ! D16 D(8,5,18,1) -60.1111 estimate D2E/DX2 ! ! D17 D(8,5,18,9) 59.8889 estimate D2E/DX2 ! ! D18 D(8,5,18,13) 179.8889 estimate D2E/DX2 ! ! D19 D(10,9,18,1) 179.9878 estimate D2E/DX2 ! ! D20 D(10,9,18,5) 59.9878 estimate D2E/DX2 ! ! D21 D(10,9,18,13) -60.0122 estimate D2E/DX2 ! ! D22 D(11,9,18,1) -60.0122 estimate D2E/DX2 ! ! D23 D(11,9,18,5) 179.9878 estimate D2E/DX2 ! ! D24 D(11,9,18,13) 59.9878 estimate D2E/DX2 ! ! D25 D(12,9,18,1) 59.9878 estimate D2E/DX2 ! ! D26 D(12,9,18,5) -60.0122 estimate D2E/DX2 ! ! D27 D(12,9,18,13) 179.9878 estimate D2E/DX2 ! ! D28 D(14,13,16,17) -60.0002 estimate D2E/DX2 ! ! D29 D(15,13,16,17) 59.9998 estimate D2E/DX2 ! ! D30 D(18,13,16,17) 179.9998 estimate D2E/DX2 ! ! D31 D(14,13,18,1) -60.0094 estimate D2E/DX2 ! ! D32 D(14,13,18,5) 59.9906 estimate D2E/DX2 ! ! D33 D(14,13,18,9) 179.9906 estimate D2E/DX2 ! ! D34 D(15,13,18,1) 179.9906 estimate D2E/DX2 ! ! D35 D(15,13,18,5) -60.0094 estimate D2E/DX2 ! ! D36 D(15,13,18,9) 59.9906 estimate D2E/DX2 ! ! D37 D(16,13,18,1) 59.9906 estimate D2E/DX2 ! ! D38 D(16,13,18,5) 179.9906 estimate D2E/DX2 ! ! D39 D(16,13,18,9) -60.0094 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 0.153869 -1.027096 0.004705 2 1 0 -0.202806 -1.531495 -0.868945 3 1 0 1.223869 -1.027108 0.004703 4 1 0 -0.202801 -1.531494 0.878358 5 6 0 -1.899446 0.424856 0.004705 6 1 0 -2.256119 -0.081236 0.877377 7 1 0 -2.256100 1.433664 0.006661 8 1 0 -2.256119 -0.077848 -0.869922 9 6 0 0.153896 1.150793 -1.252700 10 1 0 -0.202934 2.159541 -1.252807 11 1 0 1.223896 1.150966 -1.252592 12 1 0 -0.202601 0.646270 -2.126351 13 6 0 0.153896 1.150793 1.262110 14 1 0 -0.202912 0.646489 2.135761 15 1 0 -0.202623 2.159651 1.262028 16 8 0 1.583896 1.150584 1.262220 17 1 0 1.904320 1.603056 2.045928 18 7 0 -0.359446 0.424837 0.004705 --------------------------------------------------------------------- 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 2.514810 2.732976 3.444314 2.732979 0.000000 6 H 2.732078 3.060880 3.710331 2.513834 1.070000 7 H 3.444313 3.711451 4.262111 3.710532 1.070000 8 H 2.733878 2.515788 3.711655 3.063607 1.070000 9 C 2.514809 2.732978 2.732976 3.444314 2.514809 10 H 3.444314 3.710942 3.711042 4.262112 2.732878 11 H 2.733076 3.062394 2.514915 3.711064 3.444314 12 H 2.732879 2.514703 3.062092 3.710920 2.733077 13 C 2.514809 3.444314 2.732978 2.732976 2.514809 14 H 2.733053 3.711047 3.062359 2.514890 2.732901 15 H 3.444314 4.262112 3.710954 3.711031 2.733054 16 O 2.892855 3.863640 2.540337 3.245485 3.773817 17 H 3.761431 4.770940 3.398143 3.953300 4.474750 18 N 1.540000 2.148263 2.148263 2.148263 1.540000 6 7 8 9 10 6 H 0.000000 7 H 1.747303 0.000000 8 H 1.747303 1.747303 0.000000 9 C 3.444313 2.733878 2.732078 0.000000 10 H 3.711379 2.515681 3.060732 1.070000 0.000000 11 H 4.262111 3.711605 3.710381 1.070000 1.747303 12 H 3.710604 3.063754 2.513940 1.070000 1.747303 13 C 2.733878 2.732078 3.444313 2.514810 2.733077 14 H 2.515705 3.060766 3.711396 3.444314 3.711027 15 H 3.063719 2.513915 3.710587 2.732902 2.514835 16 O 4.051074 4.049955 4.560789 2.893047 3.245939 17 H 4.638061 4.636421 5.351343 3.761578 3.953713 18 N 2.148263 2.148263 2.148263 1.540000 2.148263 11 12 13 14 15 11 H 0.000000 12 H 1.747303 0.000000 13 C 2.732879 3.444315 0.000000 14 H 3.710959 4.262112 1.070000 0.000000 15 H 3.061979 3.710988 1.070000 1.747303 0.000000 16 O 2.540449 3.863718 1.430000 2.051796 2.051796 17 H 3.398175 4.771003 1.970507 2.315927 2.315924 18 N 2.148263 2.148263 1.540000 2.148263 2.148263 16 17 18 16 O 0.000000 17 H 0.960000 0.000000 18 N 2.425826 3.267940 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 0.447616 -0.884102 -1.257298 2 1 0 1.351975 -1.455972 -1.257308 3 1 0 -0.393001 -1.546116 -1.257141 4 1 0 0.415667 -0.267269 -2.131024 5 6 0 1.611721 0.956792 -0.000224 6 1 0 1.580823 1.572294 -0.874926 7 1 0 1.578880 1.575173 0.872374 8 1 0 2.516077 0.384922 0.001723 9 6 0 0.447837 -0.883790 1.257511 10 1 0 0.416259 -0.266729 2.131088 11 1 0 -0.392896 -1.545657 1.257774 12 1 0 1.352095 -1.455820 1.257395 13 6 0 -0.899740 0.827057 0.000012 14 1 0 -0.931609 1.444012 -0.873631 15 1 0 -0.931610 1.443987 0.873672 16 8 0 -2.023183 -0.057689 -0.000001 17 1 0 -2.834807 0.455017 0.000009 18 7 0 0.401858 0.003989 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4596142 2.5857912 2.5828424 Standard basis: 6-31G(d,p) (6D, 7F) There are 150 symmetry adapted cartesian basis functions of A symmetry. There are 150 symmetry adapted basis functions of A symmetry. 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 281.5055966797 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 150 RedAO= T EigKep= 5.00D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=65942971. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -289.384003411 A.U. after 13 cycles NFock= 13 Conv=0.20D-08 -V/T= 2.0094 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.33149 -14.64707 -10.46511 -10.41113 -10.40140 Alpha occ. eigenvalues -- -10.40140 -1.21644 -1.16067 -0.92090 -0.91634 Alpha occ. eigenvalues -- -0.90535 -0.80591 -0.72107 -0.69845 -0.69562 Alpha occ. eigenvalues -- -0.65775 -0.63815 -0.60667 -0.59313 -0.58412 Alpha occ. eigenvalues -- -0.57958 -0.57487 -0.57329 -0.53257 -0.45762 Alpha virt. eigenvalues -- -0.12098 -0.09480 -0.06928 -0.06330 -0.06110 Alpha virt. eigenvalues -- -0.05008 -0.02562 -0.02364 -0.01295 -0.00341 Alpha virt. eigenvalues -- -0.00127 0.00270 0.01398 0.02524 0.04431 Alpha virt. eigenvalues -- 0.05312 0.05392 0.28685 0.28890 0.29294 Alpha virt. eigenvalues -- 0.31550 0.31580 0.36509 0.43623 0.43748 Alpha virt. eigenvalues -- 0.47379 0.51785 0.55325 0.55721 0.59090 Alpha virt. eigenvalues -- 0.62618 0.63402 0.64691 0.67520 0.68107 Alpha virt. eigenvalues -- 0.69593 0.70718 0.71893 0.73461 0.74329 Alpha virt. eigenvalues -- 0.74849 0.75641 0.76541 0.79395 0.79996 Alpha virt. eigenvalues -- 0.84977 0.89119 1.00378 1.05658 1.11721 Alpha virt. eigenvalues -- 1.12914 1.25223 1.25484 1.26947 1.29304 Alpha virt. eigenvalues -- 1.29893 1.41816 1.44022 1.52717 1.58825 Alpha virt. eigenvalues -- 1.59203 1.61004 1.61677 1.63856 1.65178 Alpha virt. eigenvalues -- 1.65224 1.68043 1.77728 1.78219 1.84205 Alpha virt. eigenvalues -- 1.84649 1.85596 1.88287 1.89765 1.90054 Alpha virt. eigenvalues -- 1.91458 1.94697 1.95105 1.96422 1.96972 Alpha virt. eigenvalues -- 1.97004 2.11830 2.13793 2.16524 2.21129 Alpha virt. eigenvalues -- 2.23023 2.23884 2.35698 2.36344 2.40248 Alpha virt. eigenvalues -- 2.43455 2.44833 2.49773 2.49826 2.50968 Alpha virt. eigenvalues -- 2.52382 2.52855 2.57141 2.64540 2.69196 Alpha virt. eigenvalues -- 2.71241 2.72797 2.73159 2.75889 2.76156 Alpha virt. eigenvalues -- 2.77918 2.83048 3.03150 3.09253 3.09952 Alpha virt. eigenvalues -- 3.13526 3.25702 3.26272 3.26326 3.27638 Alpha virt. eigenvalues -- 3.27641 3.29872 3.34266 3.36424 3.78908 Alpha virt. eigenvalues -- 3.94117 4.30183 4.33213 4.34230 4.34294 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.917644 0.392267 0.392747 0.390384 -0.038776 -0.002734 2 H 0.392267 0.502131 -0.023614 -0.025703 -0.002692 -0.000360 3 H 0.392747 -0.023614 0.466226 -0.022553 0.003108 0.000002 4 H 0.390384 -0.025703 -0.022553 0.504180 -0.002444 0.002799 5 C -0.038776 -0.002692 0.003108 -0.002444 4.899926 0.391343 6 H -0.002734 -0.000360 0.000002 0.002799 0.391343 0.497744 7 H 0.003566 0.000033 -0.000152 -0.000009 0.391327 -0.025056 8 H -0.002485 0.002642 0.000019 -0.000327 0.394363 -0.023839 9 C -0.042002 -0.002689 -0.002108 0.003394 -0.038774 0.003565 10 H 0.003394 0.000026 0.000033 -0.000172 -0.002429 -0.000009 11 H -0.002111 -0.000349 0.002473 0.000033 0.003108 -0.000152 12 H -0.002687 0.002580 -0.000349 0.000026 -0.002710 0.000033 13 C -0.035868 0.003413 -0.004471 -0.002002 -0.035676 -0.002375 14 H -0.006389 -0.000054 -0.000147 0.003425 -0.000767 0.003454 15 H 0.004406 -0.000114 0.000244 -0.000073 -0.000797 -0.000607 16 O -0.000062 0.000151 0.008393 -0.000637 0.001505 -0.000009 17 H 0.000084 -0.000001 -0.000211 -0.000015 -0.000100 -0.000002 18 N 0.228817 -0.026995 -0.025398 -0.027072 0.237695 -0.027029 7 8 9 10 11 12 1 C 0.003566 -0.002485 -0.042002 0.003394 -0.002111 -0.002687 2 H 0.000033 0.002642 -0.002689 0.000026 -0.000349 0.002580 3 H -0.000152 0.000019 -0.002108 0.000033 0.002473 -0.000349 4 H -0.000009 -0.000327 0.003394 -0.000172 0.000033 0.000026 5 C 0.391327 0.394363 -0.038774 -0.002429 0.003108 -0.002710 6 H -0.025056 -0.023839 0.003565 -0.000009 -0.000152 0.000033 7 H 0.497773 -0.023839 -0.002731 0.002789 0.000000 -0.000357 8 H -0.023839 0.487307 -0.002488 -0.000330 0.000020 0.002653 9 C -0.002731 -0.002488 4.917652 0.390386 0.392745 0.392268 10 H 0.002789 -0.000330 0.390386 0.504183 -0.022557 -0.025702 11 H 0.000000 0.000020 0.392745 -0.022557 0.466230 -0.023611 12 H -0.000357 0.002653 0.392268 -0.025702 -0.023611 0.502122 13 C -0.002374 0.002983 -0.035865 -0.002005 -0.004468 0.003412 14 H -0.000613 -0.000079 0.004405 -0.000074 0.000244 -0.000114 15 H 0.003473 -0.000080 -0.006388 0.003426 -0.000148 -0.000054 16 O -0.000008 -0.000049 -0.000069 -0.000636 0.008395 0.000150 17 H -0.000002 0.000002 0.000084 -0.000015 -0.000211 -0.000001 18 N -0.027032 -0.025331 0.228819 -0.027077 -0.025399 -0.026989 13 14 15 16 17 18 1 C -0.035868 -0.006389 0.004406 -0.000062 0.000084 0.228817 2 H 0.003413 -0.000054 -0.000114 0.000151 -0.000001 -0.026995 3 H -0.004471 -0.000147 0.000244 0.008393 -0.000211 -0.025398 4 H -0.002002 0.003425 -0.000073 -0.000637 -0.000015 -0.027072 5 C -0.035676 -0.000767 -0.000797 0.001505 -0.000100 0.237695 6 H -0.002375 0.003454 -0.000607 -0.000009 -0.000002 -0.027029 7 H -0.002374 -0.000613 0.003473 -0.000008 -0.000002 -0.027032 8 H 0.002983 -0.000079 -0.000080 -0.000049 0.000002 -0.025331 9 C -0.035865 0.004405 -0.006388 -0.000069 0.000084 0.228819 10 H -0.002005 -0.000074 0.003426 -0.000636 -0.000015 -0.027077 11 H -0.004468 0.000244 -0.000148 0.008395 -0.000211 -0.025399 12 H 0.003412 -0.000114 -0.000054 0.000150 -0.000001 -0.026989 13 C 4.692706 0.389495 0.389493 0.238641 -0.017361 0.224824 14 H 0.389495 0.560750 -0.045121 -0.036227 -0.002132 -0.033413 15 H 0.389493 -0.045121 0.560743 -0.036222 -0.002131 -0.033401 16 O 0.238641 -0.036227 -0.036222 8.096832 0.298420 -0.045880 17 H -0.017361 -0.002132 -0.002131 0.298420 0.361954 0.003864 18 N 0.224824 -0.033413 -0.033401 -0.045880 0.003864 6.857689 Mulliken charges: 1 1 C -0.200195 2 H 0.179328 3 H 0.205760 4 H 0.176767 5 C -0.197210 6 H 0.183232 7 H 0.183211 8 H 0.188857 9 C -0.200205 10 H 0.176771 11 H 0.205758 12 H 0.179329 13 C 0.197498 14 H 0.163355 15 H 0.163352 16 O -0.532688 17 H 0.357772 18 N -0.430692 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.361660 5 C 0.358090 9 C 0.361653 13 C 0.524205 16 O -0.174916 18 N -0.430692 Electronic spatial extent (au): = 624.4885 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.2314 Y= 1.4519 Z= 0.0000 Tot= 1.9038 Quadrupole moment (field-independent basis, Debye-Ang): XX= -24.3770 YY= -29.7402 ZZ= -30.7611 XY= -3.5757 XZ= 0.0000 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.9158 YY= -1.4475 ZZ= -2.4683 XY= -3.5757 XZ= 0.0000 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -21.5877 YYY= 0.2617 ZZZ= -0.0033 XYY= -0.7535 XXY= 11.5864 XXZ= 0.0017 XZZ= 0.9228 YZZ= -2.0599 YYZ= 0.0018 XYZ= -0.0025 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -250.4676 YYYY= -185.9017 ZZZZ= -177.5944 XXXY= -24.0755 XXXZ= 0.0080 YYYX= -0.5976 YYYZ= 0.0114 ZZZX= -0.0064 ZZZY= -0.0066 XXYY= -79.0221 XXZZ= -94.0677 YYZZ= -55.7309 XXYZ= -0.0074 YYXZ= -0.0005 ZZXY= -1.6097 N-N= 2.815055966797D+02 E-N=-1.225374780423D+03 KE= 2.866909122971D+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 -0.004151301 0.018611290 -0.000277165 2 1 -0.007172600 -0.003235594 -0.012723937 3 1 0.013413632 0.004242323 0.000948304 4 1 -0.006610151 -0.003919610 0.012851208 5 6 0.023293997 0.002090232 0.003636842 6 1 -0.002128052 -0.007662849 0.012650302 7 1 -0.002130030 0.014791005 -0.000269953 8 1 -0.000658778 -0.007253222 -0.012608983 9 6 -0.004151123 -0.009537285 0.015984251 10 1 -0.006614965 0.013089624 0.003028343 11 1 0.013414091 -0.001296249 0.004151033 12 1 -0.007167492 -0.009403177 -0.009162891 13 6 0.033797760 -0.002472811 -0.004262916 14 1 -0.012771935 -0.013062428 0.008981947 15 1 -0.012764861 0.014311786 -0.006826441 16 8 -0.023401435 -0.012085759 -0.020938890 17 1 0.000685176 0.003789561 0.006563975 18 7 0.005118067 -0.000996836 -0.001725030 ------------------------------------------------------------------- Cartesian Forces: Max 0.033797760 RMS 0.010933782 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022763518 RMS 0.008136819 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=-1.96434967D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.06565495 RMS(Int)= 0.00177087 Iteration 2 RMS(Cart)= 0.00146907 RMS(Int)= 0.00114714 Iteration 3 RMS(Cart)= 0.00000233 RMS(Int)= 0.00114714 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00114714 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.01431 0.00000 0.03650 0.03650 2.05850 R2 2.02201 0.01341 0.00000 0.03422 0.03422 2.05623 R3 2.02201 0.01454 0.00000 0.03711 0.03711 2.05911 R4 2.91018 -0.01631 0.00000 -0.05350 -0.05350 2.85668 R5 2.02201 0.01465 0.00000 0.03738 0.03738 2.05939 R6 2.02201 0.01465 0.00000 0.03739 0.03739 2.05940 R7 2.02201 0.01393 0.00000 0.03555 0.03555 2.05756 R8 2.91018 -0.01838 0.00000 -0.06029 -0.06029 2.84989 R9 2.02201 0.01455 0.00000 0.03711 0.03711 2.05912 R10 2.02201 0.01341 0.00000 0.03423 0.03423 2.05623 R11 2.02201 0.01430 0.00000 0.03649 0.03649 2.05850 R12 2.91018 -0.01631 0.00000 -0.05350 -0.05350 2.85668 R13 2.02201 0.01775 0.00000 0.04529 0.04529 2.06729 R14 2.02201 0.01775 0.00000 0.04528 0.04528 2.06729 R15 2.70231 -0.02272 0.00000 -0.05289 -0.05289 2.64942 R16 2.91018 -0.02276 0.00000 -0.07468 -0.07468 2.83550 R17 1.81414 0.00737 0.00000 0.01284 0.01284 1.82697 A1 1.91063 0.00473 0.00000 0.02808 0.02779 1.93843 A2 1.91063 0.00385 0.00000 0.02078 0.02048 1.93112 A3 1.91063 -0.00452 0.00000 -0.02462 -0.02490 1.88574 A4 1.91063 0.00371 0.00000 0.01957 0.01927 1.92991 A5 1.91063 -0.00436 0.00000 -0.02393 -0.02421 1.88643 A6 1.91063 -0.00342 0.00000 -0.01989 -0.02017 1.89046 A7 1.91063 0.00309 0.00000 0.02022 0.02016 1.93079 A8 1.91063 0.00355 0.00000 0.01825 0.01796 1.92860 A9 1.91063 -0.00259 0.00000 -0.01367 -0.01383 1.89680 A10 1.91063 0.00354 0.00000 0.01822 0.01794 1.92857 A11 1.91063 -0.00259 0.00000 -0.01366 -0.01383 1.89681 A12 1.91063 -0.00500 0.00000 -0.02936 -0.02963 1.88101 A13 1.91063 0.00371 0.00000 0.01958 0.01928 1.92991 A14 1.91063 0.00385 0.00000 0.02078 0.02048 1.93111 A15 1.91063 -0.00342 0.00000 -0.01989 -0.02017 1.89046 A16 1.91063 0.00473 0.00000 0.02808 0.02779 1.93842 A17 1.91063 -0.00436 0.00000 -0.02393 -0.02421 1.88642 A18 1.91063 -0.00452 0.00000 -0.02461 -0.02489 1.88574 A19 1.91063 0.00225 0.00000 0.03294 0.02844 1.93907 A20 1.91063 0.01312 0.00000 0.07519 0.07067 1.98130 A21 1.91063 -0.00297 0.00000 -0.04232 -0.04135 1.86929 A22 1.91063 0.01312 0.00000 0.07518 0.07066 1.98130 A23 1.91063 -0.00297 0.00000 -0.04233 -0.04135 1.86928 A24 1.91063 -0.02255 0.00000 -0.09865 -0.09881 1.81182 A25 1.91110 -0.00342 0.00000 -0.01903 -0.01903 1.89206 A26 1.91063 0.00094 0.00000 0.00941 0.00935 1.91998 A27 1.91063 -0.00057 0.00000 0.00084 0.00076 1.91140 A28 1.91063 0.00011 0.00000 -0.00296 -0.00293 1.90770 A29 1.91063 0.00094 0.00000 0.00942 0.00935 1.91999 A30 1.91063 -0.00154 0.00000 -0.01373 -0.01370 1.89693 A31 1.91063 0.00011 0.00000 -0.00298 -0.00295 1.90769 D1 1.04719 0.00084 0.00000 0.01409 0.01410 1.06129 D2 -1.04720 -0.00054 0.00000 -0.00372 -0.00371 -1.05091 D3 3.14159 -0.00040 0.00000 0.00122 0.00122 -3.14038 D4 3.14159 0.00120 0.00000 0.01875 0.01875 -3.12284 D5 1.04720 -0.00018 0.00000 0.00094 0.00094 1.04814 D6 -1.04720 -0.00004 0.00000 0.00588 0.00587 -1.04133 D7 -1.04720 0.00098 0.00000 0.01590 0.01590 -1.03130 D8 3.14159 -0.00040 0.00000 -0.00192 -0.00191 3.13968 D9 1.04719 -0.00026 0.00000 0.00303 0.00302 1.05021 D10 1.04526 -0.00053 0.00000 -0.01008 -0.01006 1.03520 D11 3.13965 -0.00007 0.00000 0.00248 0.00259 -3.14094 D12 -1.04914 -0.00030 0.00000 -0.00381 -0.00374 -1.05288 D13 3.13965 0.00008 0.00000 -0.00206 -0.00216 3.13749 D14 -1.04914 0.00054 0.00000 0.01051 0.01049 -1.03865 D15 1.04526 0.00031 0.00000 0.00422 0.00415 1.04941 D16 -1.04914 -0.00023 0.00000 -0.00608 -0.00612 -1.05526 D17 1.04526 0.00023 0.00000 0.00648 0.00652 1.05178 D18 3.13965 0.00000 0.00000 0.00019 0.00019 3.13985 D19 3.14138 0.00040 0.00000 0.00185 0.00185 -3.13996 D20 1.04698 -0.00098 0.00000 -0.01595 -0.01596 1.03103 D21 -1.04741 0.00026 0.00000 -0.00308 -0.00307 -1.05048 D22 -1.04741 0.00018 0.00000 -0.00100 -0.00100 -1.04841 D23 3.14138 -0.00120 0.00000 -0.01881 -0.01881 3.12257 D24 1.04698 0.00004 0.00000 -0.00593 -0.00592 1.04106 D25 1.04698 0.00054 0.00000 0.00365 0.00365 1.05063 D26 -1.04741 -0.00084 0.00000 -0.01415 -0.01416 -1.06157 D27 3.14138 0.00040 0.00000 -0.00128 -0.00127 3.14011 D28 -1.04720 -0.00941 0.00000 -0.06620 -0.07105 -1.11825 D29 1.04719 0.00941 0.00000 0.06622 0.07107 1.11826 D30 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14159 D31 -1.04736 -0.00072 0.00000 -0.00707 -0.00781 -1.05517 D32 1.04703 -0.00044 0.00000 -0.00577 -0.00649 1.04055 D33 3.14143 -0.00016 0.00000 -0.00447 -0.00516 3.13626 D34 3.14143 0.00016 0.00000 0.00443 0.00512 -3.13663 D35 -1.04736 0.00044 0.00000 0.00573 0.00645 -1.04091 D36 1.04703 0.00072 0.00000 0.00703 0.00777 1.05480 D37 1.04703 -0.00028 0.00000 -0.00132 -0.00134 1.04569 D38 3.14143 0.00000 0.00000 -0.00002 -0.00002 3.14141 D39 -1.04736 0.00028 0.00000 0.00128 0.00130 -1.04606 Item Value Threshold Converged? Maximum Force 0.022764 0.000002 NO RMS Force 0.008137 0.000001 NO Maximum Displacement 0.255658 0.000006 NO RMS Displacement 0.065795 0.000004 NO Predicted change in Energy=-1.069768D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.160962 -0.989548 0.024156 2 1 0 -0.199317 -1.484956 -0.876607 3 1 0 1.248324 -0.953538 0.042371 4 1 0 -0.220687 -1.487307 0.915159 5 6 0 -1.863617 0.431918 0.016960 6 1 0 -2.212124 -0.089175 0.908379 7 1 0 -2.212116 1.464476 0.014985 8 1 0 -2.197031 -0.084760 -0.881591 9 6 0 0.160982 1.148903 -1.210432 10 1 0 -0.220886 2.169337 -1.196119 11 1 0 1.248339 1.146901 -1.169983 12 1 0 -0.199057 0.616397 -2.089869 13 6 0 0.126648 1.141590 1.246191 14 1 0 -0.270737 0.597708 2.108186 15 1 0 -0.270415 2.160157 1.205994 16 8 0 1.523465 1.081078 1.141882 17 1 0 1.906519 1.524892 1.910639 18 7 0 -0.355520 0.431151 0.015647 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089314 0.000000 3 H 1.088110 1.795157 0.000000 4 H 1.089636 1.791895 1.790157 0.000000 5 C 2.473770 2.691238 3.406510 2.681306 0.000000 6 H 2.687761 3.030804 3.670394 2.433236 1.089781 7 H 3.413768 3.680413 4.221633 3.672754 1.089785 8 H 2.683123 2.439556 3.671369 3.016850 1.088813 9 C 2.469247 2.679266 2.678075 3.407846 2.473774 10 H 3.407848 3.668298 3.666712 4.222386 2.681185 11 H 2.678203 3.018021 2.425211 3.666730 3.406509 12 H 2.679136 2.426456 3.017623 3.668273 2.691379 13 C 2.456888 3.392827 2.664002 2.672326 2.444545 14 H 2.654981 3.640272 2.996916 2.402729 2.634004 15 H 3.391676 4.198706 3.654543 3.659378 2.634180 16 O 2.719047 3.691450 2.329010 3.112888 3.627559 17 H 3.595580 4.611125 3.172738 3.819598 4.358273 18 N 1.511691 2.119429 2.119055 2.123154 1.508098 6 7 8 9 10 6 H 0.000000 7 H 1.792201 0.000000 8 H 1.790039 1.790030 0.000000 9 C 3.413770 2.689391 2.681470 0.000000 10 H 3.673529 2.434871 3.014138 1.089639 0.000000 11 H 4.221644 3.671478 3.670250 1.088111 1.790162 12 H 3.679641 3.033488 2.437920 1.089311 1.791895 13 C 2.664348 2.662694 3.380958 2.456874 2.672437 14 H 2.383344 2.983577 3.621483 3.391670 3.659362 15 H 2.986352 2.381738 3.620705 2.654779 2.402641 16 O 3.921561 3.920645 4.392688 2.719254 3.113409 17 H 4.535742 4.534348 5.217917 3.595742 3.820093 18 N 2.124779 2.124785 2.112430 1.511692 2.123156 11 12 13 14 15 11 H 0.000000 12 H 1.795155 0.000000 13 C 2.663854 3.392817 0.000000 14 H 3.654531 4.198708 1.093964 0.000000 15 H 2.996426 3.640192 1.093962 1.804217 0.000000 16 O 2.329108 3.691507 1.402013 2.094409 2.094404 17 H 3.172745 4.611169 1.938131 2.374687 2.374686 18 N 2.119052 2.119432 1.500483 2.100869 2.100864 16 17 18 16 O 0.000000 17 H 0.966793 0.000000 18 N 2.285037 3.147076 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 0.366968 -0.874411 -1.234266 2 1 0 1.256581 -1.502687 -1.212768 3 1 0 -0.538400 -1.477562 -1.211847 4 1 0 0.374568 -0.227563 -2.111100 5 6 0 1.607736 0.874246 -0.000479 6 1 0 1.594893 1.492652 -0.897714 7 1 0 1.593273 1.495909 0.894483 8 1 0 2.480520 0.223278 0.001505 9 6 0 0.367201 -0.873402 1.234980 10 1 0 0.375254 -0.225839 2.111286 11 1 0 -0.538313 -1.476364 1.213363 12 1 0 1.256660 -1.501899 1.213688 13 6 0 -0.836808 0.876126 -0.000231 14 1 0 -0.788445 1.492839 -0.902496 15 1 0 -0.788452 1.493295 0.901720 16 8 0 -1.904729 -0.032272 0.000000 17 1 0 -2.731623 0.468662 -0.000134 18 7 0 0.380104 -0.001699 -0.000001 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6029764 2.7847615 2.7804632 Standard basis: 6-31G(d,p) (6D, 7F) There are 150 symmetry adapted cartesian basis functions of A symmetry. There are 150 symmetry adapted basis functions of A symmetry. 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 287.3893577576 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 150 RedAO= T EigKep= 4.55D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999793 0.000140 0.000001 0.020323 Ang= 2.33 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=65942971. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -289.392213610 A.U. after 11 cycles NFock= 11 Conv=0.43D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000065190 0.000673978 -0.001510579 2 1 -0.000062325 -0.000944289 0.000225116 3 1 -0.000872808 -0.001352983 0.000176092 4 1 0.000032782 -0.001218924 -0.000088628 5 6 0.003696778 -0.000485018 -0.000837545 6 1 -0.001245357 -0.000208903 -0.000188859 7 1 -0.001245011 -0.000057595 -0.000290560 8 1 -0.002140226 0.000092549 0.000175370 9 6 -0.000064394 -0.001634377 -0.000164572 10 1 0.000030096 0.000532003 -0.001100981 11 1 -0.000872218 0.000830150 -0.001082134 12 1 -0.000059716 0.000666332 -0.000705547 13 6 0.013485753 -0.002068672 -0.003566551 14 1 -0.000865871 0.000497707 0.002039635 15 1 -0.000863184 0.001517774 0.001449913 16 8 -0.006549823 0.005257416 0.009101886 17 1 0.003667677 0.000114253 0.000199831 18 7 -0.006006964 -0.002211399 -0.003831888 ------------------------------------------------------------------- Cartesian Forces: Max 0.013485753 RMS 0.002949517 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015128232 RMS 0.002644896 Search for a local minimum. Step number 2 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -8.21D-03 DEPred=-1.07D-02 R= 7.67D-01 TightC=F SS= 1.41D+00 RLast= 2.82D-01 DXNew= 5.0454D-01 8.4659D-01 Trust test= 7.67D-01 RLast= 2.82D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.01295 Eigenvalues --- 0.04632 0.04778 0.04818 0.05865 0.05905 Eigenvalues --- 0.05956 0.05956 0.05961 0.05964 0.05970 Eigenvalues --- 0.06310 0.10769 0.13163 0.14314 0.14432 Eigenvalues --- 0.15848 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16634 Eigenvalues --- 0.23982 0.27768 0.28519 0.28519 0.32626 Eigenvalues --- 0.36620 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.38499 0.40545 0.55363 RFO step: Lambda=-1.58739016D-03 EMin= 2.29999951D-03 Quartic linear search produced a step of -0.15343. Iteration 1 RMS(Cart)= 0.03218856 RMS(Int)= 0.00045822 Iteration 2 RMS(Cart)= 0.00052965 RMS(Int)= 0.00019003 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00019003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05850 0.00026 -0.00560 0.00979 0.00419 2.06269 R2 2.05623 -0.00091 -0.00525 0.00655 0.00130 2.05753 R3 2.05911 0.00047 -0.00569 0.01041 0.00472 2.06383 R4 2.85668 0.00233 0.00821 -0.00685 0.00136 2.85804 R5 2.05939 0.00034 -0.00574 0.01019 0.00445 2.06384 R6 2.05940 0.00034 -0.00574 0.01019 0.00446 2.06385 R7 2.05756 0.00047 -0.00545 0.01001 0.00455 2.06211 R8 2.84989 0.00093 0.00925 -0.01273 -0.00348 2.84642 R9 2.05912 0.00047 -0.00569 0.01042 0.00472 2.06384 R10 2.05623 -0.00091 -0.00525 0.00655 0.00130 2.05753 R11 2.05850 0.00026 -0.00560 0.00979 0.00419 2.06269 R12 2.85668 0.00233 0.00821 -0.00685 0.00136 2.85804 R13 2.06729 0.00167 -0.00695 0.01519 0.00824 2.07554 R14 2.06729 0.00167 -0.00695 0.01519 0.00824 2.07553 R15 2.64942 -0.00380 0.00811 -0.02104 -0.01293 2.63649 R16 2.83550 0.01294 0.01146 0.01898 0.03044 2.86594 R17 1.82697 0.00166 -0.00197 0.00570 0.00373 1.83070 A1 1.93843 -0.00092 -0.00426 0.00441 0.00017 1.93860 A2 1.93112 -0.00120 -0.00314 -0.00349 -0.00659 1.92453 A3 1.88574 0.00069 0.00382 -0.00374 0.00012 1.88586 A4 1.92991 -0.00117 -0.00296 0.00001 -0.00292 1.92699 A5 1.88643 0.00173 0.00371 0.00362 0.00736 1.89379 A6 1.89046 0.00106 0.00309 -0.00085 0.00228 1.89275 A7 1.93079 -0.00109 -0.00309 -0.00005 -0.00314 1.92765 A8 1.92860 -0.00177 -0.00276 -0.00452 -0.00726 1.92134 A9 1.89680 0.00110 0.00212 0.00200 0.00413 1.90093 A10 1.92857 -0.00177 -0.00275 -0.00453 -0.00726 1.92131 A11 1.89681 0.00110 0.00212 0.00199 0.00412 1.90093 A12 1.88101 0.00262 0.00455 0.00549 0.01005 1.89106 A13 1.92991 -0.00117 -0.00296 0.00001 -0.00292 1.92699 A14 1.93111 -0.00120 -0.00314 -0.00349 -0.00659 1.92453 A15 1.89046 0.00106 0.00309 -0.00085 0.00228 1.89274 A16 1.93842 -0.00092 -0.00426 0.00440 0.00017 1.93860 A17 1.88642 0.00172 0.00371 0.00361 0.00736 1.89378 A18 1.88574 0.00069 0.00382 -0.00373 0.00013 1.88587 A19 1.93907 0.00017 -0.00436 -0.01416 -0.01813 1.92095 A20 1.98130 -0.00424 -0.01084 0.00736 -0.00286 1.97844 A21 1.86929 -0.00285 0.00634 -0.01898 -0.01304 1.85625 A22 1.98130 -0.00424 -0.01084 0.00735 -0.00287 1.97842 A23 1.86928 -0.00285 0.00634 -0.01898 -0.01303 1.85625 A24 1.81182 0.01513 0.01516 0.03726 0.05231 1.86413 A25 1.89206 0.00599 0.00292 0.02614 0.02906 1.92112 A26 1.91998 -0.00060 -0.00143 -0.00945 -0.01086 1.90912 A27 1.91140 -0.00014 -0.00012 0.00204 0.00168 1.91308 A28 1.90770 0.00096 0.00045 0.01334 0.01368 1.92138 A29 1.91999 -0.00060 -0.00143 -0.00944 -0.01085 1.90914 A30 1.89693 -0.00054 0.00210 -0.00959 -0.00739 1.88954 A31 1.90769 0.00095 0.00045 0.01333 0.01367 1.92135 D1 1.06129 -0.00047 -0.00216 0.01059 0.00844 1.06973 D2 -1.05091 0.00075 0.00057 0.02694 0.02751 -1.02340 D3 -3.14038 -0.00091 -0.00019 0.00131 0.00111 -3.13927 D4 -3.12284 -0.00020 -0.00288 0.01579 0.01293 -3.10992 D5 1.04814 0.00102 -0.00014 0.03214 0.03200 1.08014 D6 -1.04133 -0.00065 -0.00090 0.00651 0.00560 -1.03573 D7 -1.03130 -0.00002 -0.00244 0.01737 0.01495 -1.01635 D8 3.13968 0.00120 0.00029 0.03373 0.03403 -3.10948 D9 1.05021 -0.00046 -0.00046 0.00810 0.00762 1.05784 D10 1.03520 0.00049 0.00154 0.00505 0.00659 1.04179 D11 -3.14094 -0.00046 -0.00040 -0.00450 -0.00491 3.13734 D12 -1.05288 0.00001 0.00057 0.00027 0.00084 -1.05204 D13 3.13749 0.00047 0.00033 0.00735 0.00769 -3.13800 D14 -1.03865 -0.00048 -0.00161 -0.00220 -0.00381 -1.04246 D15 1.04941 0.00000 -0.00064 0.00257 0.00194 1.05135 D16 -1.05526 0.00048 0.00094 0.00619 0.00713 -1.04813 D17 1.05178 -0.00047 -0.00100 -0.00336 -0.00436 1.04742 D18 3.13985 0.00000 -0.00003 0.00141 0.00138 3.14123 D19 -3.13996 -0.00120 -0.00028 -0.03419 -0.03448 3.10875 D20 1.03103 0.00002 0.00245 -0.01783 -0.01540 1.01562 D21 -1.05048 0.00046 0.00047 -0.00855 -0.00807 -1.05855 D22 -1.04841 -0.00102 0.00015 -0.03261 -0.03246 -1.08087 D23 3.12257 0.00020 0.00289 -0.01625 -0.01338 3.10919 D24 1.04106 0.00065 0.00091 -0.00697 -0.00605 1.03502 D25 1.05063 -0.00075 -0.00056 -0.02741 -0.02797 1.02266 D26 -1.06157 0.00047 0.00217 -0.01105 -0.00889 -1.07046 D27 3.14011 0.00091 0.00020 -0.00177 -0.00156 3.13855 D28 -1.11825 0.00368 0.01090 0.00342 0.01519 -1.10306 D29 1.11826 -0.00368 -0.01090 -0.00338 -0.01516 1.10311 D30 -3.14159 0.00000 0.00000 0.00002 0.00002 -3.14158 D31 -1.05517 -0.00091 0.00120 -0.00908 -0.00762 -1.06279 D32 1.04055 -0.00140 0.00100 -0.01840 -0.01720 1.02335 D33 3.13626 -0.00189 0.00079 -0.02770 -0.02678 3.10948 D34 -3.13663 0.00189 -0.00079 0.02742 0.02651 -3.11013 D35 -1.04091 0.00140 -0.00099 0.01811 0.01692 -1.02399 D36 1.05480 0.00091 -0.00119 0.00880 0.00734 1.06214 D37 1.04569 0.00049 0.00021 0.00918 0.00945 1.05514 D38 3.14141 0.00000 0.00000 -0.00014 -0.00013 3.14128 D39 -1.04606 -0.00049 -0.00020 -0.00945 -0.00971 -1.05577 Item Value Threshold Converged? Maximum Force 0.015128 0.000002 NO RMS Force 0.002645 0.000001 NO Maximum Displacement 0.145063 0.000006 NO RMS Displacement 0.031987 0.000004 NO Predicted change in Energy=-1.110532D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.153608 -1.001595 0.005720 2 1 0 -0.214638 -1.484732 -0.901149 3 1 0 1.242099 -0.990469 0.029013 4 1 0 -0.241103 -1.506237 0.890197 5 6 0 -1.847448 0.435043 0.022384 6 1 0 -2.196353 -0.084217 0.917594 7 1 0 -2.196367 1.469949 0.021243 8 1 0 -2.201286 -0.080668 -0.871824 9 6 0 0.153599 1.139272 -1.229960 10 1 0 -0.241734 2.157334 -1.224880 11 1 0 1.242076 1.154535 -1.208294 12 1 0 -0.214007 0.595259 -2.101939 13 6 0 0.148326 1.145123 1.252537 14 1 0 -0.271007 0.600629 2.109278 15 1 0 -0.270477 2.159540 1.209246 16 8 0 1.542626 1.120106 1.210001 17 1 0 1.907084 1.568795 1.987404 18 7 0 -0.341265 0.427556 0.009376 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091530 0.000000 3 H 1.088798 1.797659 0.000000 4 H 1.092134 1.791670 1.790961 0.000000 5 C 2.463418 2.684123 3.402562 2.664959 0.000000 6 H 2.682426 3.032567 3.665218 2.417829 1.092138 7 H 3.410448 3.675350 4.228093 3.665491 1.092144 8 H 2.676511 2.432905 3.673710 2.996545 1.091223 9 C 2.471886 2.670039 2.702896 3.413146 2.463431 10 H 3.413137 3.656526 3.699010 4.230283 2.664633 11 H 2.703238 3.030195 2.476282 3.699079 3.402557 12 H 2.669703 2.401720 3.029148 3.656487 2.684501 13 C 2.482535 3.418515 2.693345 2.704192 2.449613 14 H 2.678129 3.662591 3.024663 2.434324 2.620632 15 H 3.408973 4.211603 3.688278 3.679752 2.620948 16 O 2.807362 3.785513 2.437125 3.190868 3.656822 17 H 3.688991 4.708446 3.290491 3.908246 4.386708 18 N 1.512410 2.121776 2.125611 2.127306 1.506258 6 7 8 9 10 6 H 0.000000 7 H 1.794123 0.000000 8 H 1.789428 1.789416 0.000000 9 C 3.410452 2.682759 2.676191 0.000000 10 H 3.665417 2.417831 2.995521 1.092137 0.000000 11 H 4.228084 3.665260 3.673646 1.088800 1.790969 12 H 3.675454 3.033601 2.432969 1.091526 1.791669 13 C 2.668518 2.668180 3.396491 2.482510 2.704498 14 H 2.365605 2.970290 3.616229 3.408950 3.679782 15 H 2.971280 2.365573 3.616270 2.677781 2.434296 16 O 3.939018 3.938985 4.448902 2.807700 3.191932 17 H 4.551389 4.551249 5.270163 3.689259 3.909292 18 N 2.127939 2.127940 2.120020 1.512410 2.127305 11 12 13 14 15 11 H 0.000000 12 H 1.797656 0.000000 13 C 2.692966 3.418500 0.000000 14 H 3.688159 4.211606 1.098326 0.000000 15 H 3.023632 3.662527 1.098322 1.800073 0.000000 16 O 2.437144 3.785521 1.395173 2.089933 2.089920 17 H 3.290339 4.708452 1.952628 2.386688 2.386689 18 N 2.125602 2.121784 1.516592 2.108194 2.108191 16 17 18 16 O 0.000000 17 H 0.968765 0.000000 18 N 2.338840 3.204699 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 0.432861 -0.872094 -1.235515 2 1 0 1.354446 -1.455951 -1.200462 3 1 0 -0.441674 -1.520683 -1.237071 4 1 0 0.428405 -0.224663 -2.115043 5 6 0 1.561503 0.936142 -0.000657 6 1 0 1.519688 1.556986 -0.898192 7 1 0 1.519596 1.558358 0.895930 8 1 0 2.474986 0.339220 -0.000138 9 6 0 0.433235 -0.870863 1.236370 10 1 0 0.429804 -0.222526 2.115240 11 1 0 -0.441693 -1.518919 1.239210 12 1 0 1.354437 -1.455316 1.201258 13 6 0 -0.885821 0.830270 -0.000195 14 1 0 -0.843850 1.458155 -0.900372 15 1 0 -0.843868 1.458552 0.899701 16 8 0 -1.955472 -0.065472 0.000004 17 1 0 -2.794578 0.418684 -0.000126 18 7 0 0.382486 -0.001265 0.000002 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5734897 2.7204033 2.7110513 Standard basis: 6-31G(d,p) (6D, 7F) There are 150 symmetry adapted cartesian basis functions of A symmetry. There are 150 symmetry adapted basis functions of A symmetry. 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 285.6443937842 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 150 RedAO= T EigKep= 4.62D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999811 0.000014 -0.000042 -0.019418 Ang= 2.23 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=65942971. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -289.393044499 A.U. after 10 cycles NFock= 10 Conv=0.41D-08 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000353347 0.000316177 0.000374225 2 1 0.000837173 -0.000021743 0.001207319 3 1 -0.000614521 -0.000355682 0.000059400 4 1 0.000727881 0.000059876 -0.001060532 5 6 -0.000376635 0.000415157 0.000710783 6 1 -0.000368851 0.000652056 -0.001201029 7 1 -0.000367930 -0.001368342 -0.000037164 8 1 -0.000265743 0.000615972 0.001070747 9 6 0.000351051 0.000168578 0.000462124 10 1 0.000729596 -0.000949533 -0.000478000 11 1 -0.000613310 0.000225366 -0.000278532 12 1 0.000835364 0.001057160 0.000583044 13 6 0.005146673 0.001243875 0.002162085 14 1 0.000020644 0.000658687 -0.000469810 15 1 0.000016731 -0.000735360 0.000336292 16 8 -0.005537368 -0.000572962 -0.000997238 17 1 -0.000442509 -0.000566550 -0.000982481 18 7 -0.000431595 -0.000842731 -0.001461234 ------------------------------------------------------------------- Cartesian Forces: Max 0.005537368 RMS 0.001264355 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005895682 RMS 0.001053170 Search for a local minimum. Step number 3 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -8.31D-04 DEPred=-1.11D-03 R= 7.48D-01 TightC=F SS= 1.41D+00 RLast= 1.30D-01 DXNew= 8.4853D-01 3.8998D-01 Trust test= 7.48D-01 RLast= 1.30D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00229 0.00230 0.00230 0.00230 0.01295 Eigenvalues --- 0.04739 0.04870 0.05053 0.05559 0.05806 Eigenvalues --- 0.05892 0.05892 0.05901 0.05950 0.05966 Eigenvalues --- 0.06339 0.10804 0.13411 0.14282 0.14468 Eigenvalues --- 0.15499 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16075 0.16402 Eigenvalues --- 0.26590 0.27774 0.28519 0.28601 0.31335 Eigenvalues --- 0.36888 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37296 Eigenvalues --- 0.38511 0.45464 0.55864 RFO step: Lambda=-2.38304009D-04 EMin= 2.28542816D-03 Quartic linear search produced a step of -0.17502. Iteration 1 RMS(Cart)= 0.01094966 RMS(Int)= 0.00005723 Iteration 2 RMS(Cart)= 0.00006737 RMS(Int)= 0.00001295 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001295 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06269 -0.00128 -0.00073 -0.00164 -0.00237 2.06032 R2 2.05753 -0.00062 -0.00023 -0.00110 -0.00133 2.05620 R3 2.06383 -0.00115 -0.00083 -0.00121 -0.00204 2.06180 R4 2.85804 0.00043 -0.00024 0.00192 0.00168 2.85973 R5 2.06384 -0.00118 -0.00078 -0.00135 -0.00213 2.06171 R6 2.06385 -0.00118 -0.00078 -0.00136 -0.00214 2.06172 R7 2.06211 -0.00108 -0.00080 -0.00111 -0.00191 2.06021 R8 2.84642 0.00139 0.00061 0.00317 0.00378 2.85019 R9 2.06384 -0.00115 -0.00083 -0.00121 -0.00204 2.06180 R10 2.05753 -0.00062 -0.00023 -0.00110 -0.00133 2.05621 R11 2.06269 -0.00127 -0.00073 -0.00164 -0.00237 2.06032 R12 2.85804 0.00043 -0.00024 0.00192 0.00168 2.85972 R13 2.07554 -0.00070 -0.00144 0.00079 -0.00065 2.07488 R14 2.07553 -0.00070 -0.00144 0.00079 -0.00065 2.07488 R15 2.63649 -0.00590 0.00226 -0.01518 -0.01292 2.62357 R16 2.86594 -0.00020 -0.00533 0.00916 0.00383 2.86977 R17 1.83070 -0.00122 -0.00065 -0.00066 -0.00131 1.82939 A1 1.93860 -0.00056 -0.00003 -0.00316 -0.00320 1.93541 A2 1.92453 -0.00062 0.00115 -0.00429 -0.00315 1.92138 A3 1.88586 0.00092 -0.00002 0.00520 0.00517 1.89103 A4 1.92699 -0.00052 0.00051 -0.00434 -0.00383 1.92316 A5 1.89379 0.00020 -0.00129 0.00295 0.00166 1.89545 A6 1.89275 0.00065 -0.00040 0.00418 0.00377 1.89652 A7 1.92765 -0.00079 0.00055 -0.00466 -0.00412 1.92353 A8 1.92134 -0.00075 0.00127 -0.00627 -0.00500 1.91633 A9 1.90093 0.00087 -0.00072 0.00578 0.00504 1.90597 A10 1.92131 -0.00075 0.00127 -0.00626 -0.00499 1.91632 A11 1.90093 0.00087 -0.00072 0.00578 0.00505 1.90597 A12 1.89106 0.00062 -0.00176 0.00612 0.00435 1.89541 A13 1.92699 -0.00051 0.00051 -0.00433 -0.00382 1.92318 A14 1.92453 -0.00062 0.00115 -0.00429 -0.00315 1.92137 A15 1.89274 0.00065 -0.00040 0.00418 0.00378 1.89652 A16 1.93860 -0.00056 -0.00003 -0.00317 -0.00320 1.93540 A17 1.89378 0.00020 -0.00129 0.00293 0.00164 1.89542 A18 1.88587 0.00093 -0.00002 0.00521 0.00518 1.89105 A19 1.92095 -0.00069 0.00317 -0.00535 -0.00213 1.91882 A20 1.97844 0.00138 0.00050 0.00279 0.00330 1.98174 A21 1.85625 0.00130 0.00228 0.00072 0.00305 1.85930 A22 1.97842 0.00138 0.00050 0.00278 0.00330 1.98173 A23 1.85625 0.00130 0.00228 0.00071 0.00304 1.85929 A24 1.86413 -0.00482 -0.00916 -0.00174 -0.01086 1.85327 A25 1.92112 0.00003 -0.00509 0.00900 0.00391 1.92503 A26 1.90912 0.00039 0.00190 0.00483 0.00673 1.91586 A27 1.91308 0.00005 -0.00029 -0.00137 -0.00170 1.91137 A28 1.92138 -0.00058 -0.00239 -0.00508 -0.00749 1.91389 A29 1.90914 0.00039 0.00190 0.00483 0.00673 1.91587 A30 1.88954 0.00036 0.00129 0.00204 0.00334 1.89289 A31 1.92135 -0.00058 -0.00239 -0.00508 -0.00749 1.91387 D1 1.06973 0.00022 -0.00148 -0.00097 -0.00244 1.06729 D2 -1.02340 -0.00052 -0.00481 -0.00902 -0.01382 -1.03723 D3 -3.13927 0.00054 -0.00019 0.00141 0.00122 -3.13805 D4 -3.10992 0.00020 -0.00226 -0.00005 -0.00231 -3.11223 D5 1.08014 -0.00054 -0.00560 -0.00810 -0.01369 1.06644 D6 -1.03573 0.00052 -0.00098 0.00233 0.00135 -1.03438 D7 -1.01635 0.00007 -0.00262 -0.00115 -0.00377 -1.02012 D8 -3.10948 -0.00067 -0.00596 -0.00920 -0.01515 -3.12463 D9 1.05784 0.00040 -0.00133 0.00123 -0.00011 1.05772 D10 1.04179 -0.00031 -0.00115 -0.00347 -0.00463 1.03716 D11 3.13734 0.00023 0.00086 0.00075 0.00161 3.13895 D12 -1.05204 -0.00004 -0.00015 -0.00136 -0.00151 -1.05355 D13 -3.13800 -0.00023 -0.00135 -0.00221 -0.00355 -3.14156 D14 -1.04246 0.00031 0.00067 0.00202 0.00269 -1.03977 D15 1.05135 0.00004 -0.00034 -0.00009 -0.00043 1.05092 D16 -1.04813 -0.00026 -0.00125 -0.00283 -0.00409 -1.05221 D17 1.04742 0.00027 0.00076 0.00139 0.00216 1.04958 D18 3.14123 0.00000 -0.00024 -0.00072 -0.00096 3.14026 D19 3.10875 0.00067 0.00603 0.00976 0.01580 3.12454 D20 1.01562 -0.00007 0.00270 0.00172 0.00441 1.02004 D21 -1.05855 -0.00040 0.00141 -0.00066 0.00076 -1.05780 D22 -1.08087 0.00054 0.00568 0.00867 0.01435 -1.06652 D23 3.10919 -0.00020 0.00234 0.00062 0.00296 3.11215 D24 1.03502 -0.00052 0.00106 -0.00176 -0.00070 1.03432 D25 1.02266 0.00052 0.00489 0.00958 0.01447 1.03713 D26 -1.07046 -0.00022 0.00156 0.00153 0.00308 -1.06738 D27 3.13855 -0.00054 0.00027 -0.00085 -0.00058 3.13797 D28 -1.10306 -0.00070 -0.00266 0.00131 -0.00137 -1.10444 D29 1.10311 0.00070 0.00265 -0.00133 0.00135 1.10445 D30 -3.14158 0.00000 0.00000 -0.00002 -0.00002 3.14159 D31 -1.06279 -0.00012 0.00133 -0.00646 -0.00513 -1.06792 D32 1.02335 0.00023 0.00301 -0.00233 0.00067 1.02402 D33 3.10948 0.00058 0.00469 0.00180 0.00647 3.11595 D34 -3.11013 -0.00058 -0.00464 -0.00101 -0.00563 -3.11576 D35 -1.02399 -0.00023 -0.00296 0.00312 0.00017 -1.02382 D36 1.06214 0.00012 -0.00129 0.00725 0.00597 1.06812 D37 1.05514 -0.00035 -0.00165 -0.00373 -0.00537 1.04977 D38 3.14128 0.00000 0.00002 0.00040 0.00043 -3.14148 D39 -1.05577 0.00035 0.00170 0.00453 0.00623 -1.04954 Item Value Threshold Converged? Maximum Force 0.005896 0.000002 NO RMS Force 0.001053 0.000001 NO Maximum Displacement 0.041755 0.000006 NO RMS Displacement 0.010960 0.000004 NO Predicted change in Energy=-1.492221D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.157622 -0.999078 0.010273 2 1 0 -0.205645 -1.492583 -0.891496 3 1 0 1.245368 -0.981954 0.031821 4 1 0 -0.228611 -1.505578 0.896099 5 6 0 -1.855874 0.434354 0.021129 6 1 0 -2.210073 -0.084844 0.912915 7 1 0 -2.209989 1.466300 0.020177 8 1 0 -2.213083 -0.079424 -0.871620 9 6 0 0.157726 1.141683 -1.225532 10 1 0 -0.228506 2.162083 -1.221206 11 1 0 1.245473 1.151756 -1.199812 12 1 0 -0.205449 0.607568 -2.103893 13 6 0 0.146278 1.145317 1.252820 14 1 0 -0.269668 0.603329 2.112354 15 1 0 -0.269778 2.160650 1.213382 16 8 0 1.532958 1.111531 1.194094 17 1 0 1.912664 1.556744 1.965308 18 7 0 -0.347680 0.427368 0.009133 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090274 0.000000 3 H 1.088094 1.794072 0.000000 4 H 1.091057 1.787789 1.787113 0.000000 5 C 2.471641 2.696150 3.409361 2.678972 0.000000 6 H 2.693801 3.042262 3.677119 2.438229 1.091011 7 H 3.418153 3.688297 4.234805 3.677656 1.091014 8 H 2.691420 2.455041 3.686686 3.016103 1.090215 9 C 2.471856 2.680108 2.696987 3.414464 2.471651 10 H 3.414465 3.669580 3.691524 4.234939 2.678949 11 H 2.697001 3.032051 2.463664 3.691503 3.409357 12 H 2.680081 2.424984 3.031951 3.669588 2.696224 13 C 2.478404 3.417669 2.687773 2.700933 2.455838 14 H 2.677505 3.663340 3.022760 2.434842 2.630175 15 H 3.407936 4.216722 3.683439 3.680162 2.630070 16 O 2.783461 3.762159 2.411695 3.168784 3.649465 17 H 3.665319 4.684758 3.260161 3.886655 4.386510 18 N 1.513302 2.125446 2.127089 2.130063 1.508257 6 7 8 9 10 6 H 0.000000 7 H 1.789700 0.000000 8 H 1.784546 1.784537 0.000000 9 C 3.418156 2.695040 2.690184 0.000000 10 H 3.678282 2.439553 3.014151 1.091058 0.000000 11 H 4.234807 3.677978 3.685800 1.088097 1.787129 12 H 3.687693 3.044220 2.453783 1.090272 1.787787 13 C 2.679780 2.678513 3.402914 2.478381 2.700940 14 H 2.382731 2.981068 3.625895 3.407928 3.680221 15 H 2.982829 2.381235 3.625135 2.677565 2.434938 16 O 3.939626 3.938730 4.440538 2.783300 3.168609 17 H 4.560625 4.559384 5.267542 3.665180 3.886504 18 N 2.132531 2.132532 2.124216 1.513300 2.130063 11 12 13 14 15 11 H 0.000000 12 H 1.794067 0.000000 13 C 2.687690 3.417661 0.000000 14 H 3.683323 4.216738 1.097981 0.000000 15 H 3.022806 3.663403 1.097979 1.798166 0.000000 16 O 2.411442 3.762015 1.388334 2.085889 2.085876 17 H 3.259931 4.684628 1.948598 2.386043 2.386032 18 N 2.127069 2.125460 1.518619 2.112010 2.112002 16 17 18 16 O 0.000000 17 H 0.968071 0.000000 18 N 2.325728 3.195508 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 0.413955 -0.875202 -1.235709 2 1 0 1.325266 -1.473240 -1.212061 3 1 0 -0.468280 -1.512064 -1.231523 4 1 0 0.410260 -0.232555 -2.117409 5 6 0 1.576908 0.921994 -0.000138 6 1 0 1.548437 1.544299 -0.895811 7 1 0 1.546864 1.546596 0.893887 8 1 0 2.484807 0.318433 0.001445 9 6 0 0.413745 -0.874589 1.236148 10 1 0 0.409991 -0.231504 2.117530 11 1 0 -0.468543 -1.511384 1.232142 12 1 0 1.325004 -1.472720 1.212922 13 6 0 -0.877620 0.841792 -0.000293 14 1 0 -0.833138 1.470179 -0.899577 15 1 0 -0.833158 1.470756 0.898588 16 8 0 -1.940283 -0.051640 -0.000003 17 1 0 -2.781611 0.427243 -0.000168 18 7 0 0.384919 -0.002127 0.000002 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5686285 2.7336092 2.7234008 Standard basis: 6-31G(d,p) (6D, 7F) There are 150 symmetry adapted cartesian basis functions of A symmetry. There are 150 symmetry adapted basis functions of A symmetry. 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 285.8915272031 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 150 RedAO= T EigKep= 4.61D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 -0.000100 0.000088 0.005456 Ang= -0.63 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=65942971. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -289.393204547 A.U. after 9 cycles NFock= 9 Conv=0.95D-08 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000200728 0.000007577 0.000068557 2 1 0.000169709 0.000181089 0.000242406 3 1 -0.000294642 0.000073088 0.000015967 4 1 0.000048731 0.000183500 -0.000315646 5 6 0.000321179 0.000036597 0.000066249 6 1 0.000274353 0.000148017 -0.000248651 7 1 0.000274186 -0.000289215 -0.000008962 8 1 0.000229713 0.000107522 0.000198316 9 6 -0.000196129 0.000062065 0.000042620 10 1 0.000048128 -0.000364676 0.000000767 11 1 -0.000298463 -0.000017672 0.000069764 12 1 0.000169140 0.000117323 0.000280041 13 6 0.001299737 0.000561061 0.000974612 14 1 -0.000248778 0.000215810 -0.000368344 15 1 -0.000246031 -0.000426684 0.000001968 16 8 -0.000609039 0.000154880 0.000276156 17 1 -0.000067496 -0.000295002 -0.000509048 18 7 -0.000673569 -0.000455281 -0.000786772 ------------------------------------------------------------------- Cartesian Forces: Max 0.001299737 RMS 0.000356449 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001099368 RMS 0.000241204 Search for a local minimum. Step number 4 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.60D-04 DEPred=-1.49D-04 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 5.05D-02 DXNew= 8.4853D-01 1.5137D-01 Trust test= 1.07D+00 RLast= 5.05D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00228 0.00230 0.00230 0.00230 0.01295 Eigenvalues --- 0.04703 0.04842 0.05008 0.05618 0.05749 Eigenvalues --- 0.05845 0.05863 0.05873 0.05903 0.05910 Eigenvalues --- 0.06271 0.10430 0.13363 0.14292 0.14467 Eigenvalues --- 0.15237 0.15979 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16057 0.17408 Eigenvalues --- 0.24969 0.27720 0.28519 0.28879 0.33636 Eigenvalues --- 0.36917 0.37198 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37266 Eigenvalues --- 0.37733 0.43262 0.55413 RFO step: Lambda=-3.14031545D-05 EMin= 2.28008844D-03 Quartic linear search produced a step of 0.03731. Iteration 1 RMS(Cart)= 0.00791746 RMS(Int)= 0.00005219 Iteration 2 RMS(Cart)= 0.00005379 RMS(Int)= 0.00000161 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000161 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06032 -0.00034 -0.00009 -0.00091 -0.00100 2.05932 R2 2.05620 -0.00029 -0.00005 -0.00084 -0.00089 2.05531 R3 2.06180 -0.00036 -0.00008 -0.00093 -0.00101 2.06079 R4 2.85973 -0.00051 0.00006 -0.00176 -0.00170 2.85803 R5 2.06171 -0.00036 -0.00008 -0.00096 -0.00104 2.06067 R6 2.06172 -0.00036 -0.00008 -0.00096 -0.00104 2.06068 R7 2.06021 -0.00029 -0.00007 -0.00073 -0.00080 2.05940 R8 2.85019 -0.00110 0.00014 -0.00401 -0.00386 2.84633 R9 2.06180 -0.00036 -0.00008 -0.00093 -0.00101 2.06079 R10 2.05621 -0.00030 -0.00005 -0.00085 -0.00090 2.05531 R11 2.06032 -0.00034 -0.00009 -0.00091 -0.00100 2.05932 R12 2.85972 -0.00051 0.00006 -0.00175 -0.00169 2.85804 R13 2.07488 -0.00030 -0.00002 -0.00058 -0.00060 2.07428 R14 2.07488 -0.00030 -0.00002 -0.00058 -0.00061 2.07427 R15 2.62357 -0.00066 -0.00048 -0.00275 -0.00323 2.62034 R16 2.86977 0.00045 0.00014 0.00292 0.00306 2.87284 R17 1.82939 -0.00057 -0.00005 -0.00100 -0.00105 1.82834 A1 1.93541 0.00003 -0.00012 -0.00013 -0.00025 1.93516 A2 1.92138 0.00003 -0.00012 -0.00008 -0.00020 1.92118 A3 1.89103 0.00001 0.00019 0.00030 0.00050 1.89152 A4 1.92316 0.00008 -0.00014 0.00027 0.00012 1.92328 A5 1.89545 -0.00011 0.00006 -0.00043 -0.00037 1.89508 A6 1.89652 -0.00004 0.00014 0.00007 0.00021 1.89673 A7 1.92353 0.00017 -0.00015 0.00078 0.00063 1.92416 A8 1.91633 0.00016 -0.00019 0.00057 0.00038 1.91672 A9 1.90597 -0.00018 0.00019 -0.00081 -0.00062 1.90535 A10 1.91632 0.00016 -0.00019 0.00057 0.00038 1.91670 A11 1.90597 -0.00018 0.00019 -0.00081 -0.00062 1.90535 A12 1.89541 -0.00014 0.00016 -0.00034 -0.00018 1.89523 A13 1.92318 0.00007 -0.00014 0.00025 0.00010 1.92328 A14 1.92137 0.00003 -0.00012 -0.00008 -0.00020 1.92118 A15 1.89652 -0.00004 0.00014 0.00006 0.00020 1.89672 A16 1.93540 0.00003 -0.00012 -0.00012 -0.00024 1.93516 A17 1.89542 -0.00010 0.00006 -0.00038 -0.00032 1.89510 A18 1.89105 0.00001 0.00019 0.00027 0.00046 1.89152 A19 1.91882 -0.00013 -0.00008 -0.00237 -0.00246 1.91635 A20 1.98174 0.00038 0.00012 0.00337 0.00349 1.98523 A21 1.85930 -0.00007 0.00011 -0.00200 -0.00188 1.85742 A22 1.98173 0.00039 0.00012 0.00342 0.00354 1.98526 A23 1.85929 -0.00007 0.00011 -0.00196 -0.00185 1.85744 A24 1.85327 -0.00057 -0.00041 -0.00114 -0.00154 1.85173 A25 1.92503 0.00031 0.00015 0.00324 0.00339 1.92842 A26 1.91586 -0.00003 0.00025 -0.00036 -0.00011 1.91574 A27 1.91137 0.00006 -0.00006 0.00051 0.00044 1.91182 A28 1.91389 -0.00002 -0.00028 0.00003 -0.00025 1.91364 A29 1.91587 -0.00003 0.00025 -0.00037 -0.00012 1.91575 A30 1.89289 0.00004 0.00012 0.00013 0.00025 1.89314 A31 1.91387 -0.00002 -0.00028 0.00007 -0.00021 1.91365 D1 1.06729 0.00003 -0.00009 0.01559 0.01550 1.08279 D2 -1.03723 0.00005 -0.00052 0.01596 0.01544 -1.02178 D3 -3.13805 0.00006 0.00005 0.01554 0.01559 -3.12247 D4 -3.11223 0.00001 -0.00009 0.01536 0.01528 -3.09695 D5 1.06644 0.00003 -0.00051 0.01573 0.01522 1.08166 D6 -1.03438 0.00004 0.00005 0.01532 0.01537 -1.01902 D7 -1.02012 0.00002 -0.00014 0.01547 0.01533 -1.00479 D8 -3.12463 0.00004 -0.00057 0.01584 0.01527 -3.10936 D9 1.05772 0.00004 0.00000 0.01542 0.01542 1.07314 D10 1.03716 -0.00001 -0.00017 0.00162 0.00144 1.03860 D11 3.13895 0.00002 0.00006 0.00178 0.00184 3.14079 D12 -1.05355 0.00001 -0.00006 0.00172 0.00167 -1.05189 D13 -3.14156 -0.00002 -0.00013 0.00159 0.00145 -3.14010 D14 -1.03977 0.00002 0.00010 0.00175 0.00185 -1.03791 D15 1.05092 0.00000 -0.00002 0.00169 0.00168 1.05259 D16 -1.05221 -0.00002 -0.00015 0.00160 0.00145 -1.05076 D17 1.04958 0.00002 0.00008 0.00177 0.00185 1.05143 D18 3.14026 0.00000 -0.00004 0.00170 0.00167 -3.14125 D19 3.12454 -0.00004 0.00059 -0.01630 -0.01571 3.10883 D20 1.02004 -0.00002 0.00016 -0.01594 -0.01578 1.00426 D21 -1.05780 -0.00004 0.00003 -0.01591 -0.01588 -1.07368 D22 -1.06652 -0.00003 0.00054 -0.01619 -0.01566 -1.08218 D23 3.11215 -0.00002 0.00011 -0.01583 -0.01572 3.09643 D24 1.03432 -0.00004 -0.00003 -0.01580 -0.01583 1.01849 D25 1.03713 -0.00005 0.00054 -0.01640 -0.01586 1.02127 D26 -1.06738 -0.00004 0.00011 -0.01604 -0.01592 -1.08330 D27 3.13797 -0.00006 -0.00002 -0.01601 -0.01603 3.12195 D28 -1.10444 -0.00024 -0.00005 -0.00125 -0.00131 -1.10575 D29 1.10445 0.00024 0.00005 0.00132 0.00138 1.10583 D30 3.14159 0.00000 0.00000 0.00007 0.00007 -3.14153 D31 -1.06792 -0.00009 -0.00019 -0.00284 -0.00303 -1.07095 D32 1.02402 -0.00011 0.00003 -0.00319 -0.00316 1.02085 D33 3.11595 -0.00014 0.00024 -0.00353 -0.00329 3.11267 D34 -3.11576 0.00013 -0.00021 0.00182 0.00160 -3.11415 D35 -1.02382 0.00011 0.00001 0.00147 0.00147 -1.02235 D36 1.06812 0.00009 0.00022 0.00113 0.00135 1.06947 D37 1.04977 0.00002 -0.00020 -0.00055 -0.00075 1.04901 D38 -3.14148 0.00000 0.00002 -0.00090 -0.00089 3.14082 D39 -1.04954 -0.00003 0.00023 -0.00124 -0.00101 -1.05055 Item Value Threshold Converged? Maximum Force 0.001099 0.000002 NO RMS Force 0.000241 0.000001 NO Maximum Displacement 0.027244 0.000006 NO RMS Displacement 0.007917 0.000004 NO Predicted change in Energy=-1.590534D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.155792 -0.998489 0.009794 2 1 0 -0.195293 -1.487397 -0.898640 3 1 0 1.242696 -0.981858 0.045718 4 1 0 -0.242131 -1.509065 0.887410 5 6 0 -1.854353 0.435312 0.022974 6 1 0 -2.206907 -0.082145 0.915752 7 1 0 -2.207064 1.467157 0.020836 8 1 0 -2.212654 -0.079491 -0.868226 9 6 0 0.155588 1.141437 -1.225305 10 1 0 -0.242923 2.156534 -1.228627 11 1 0 1.242471 1.164856 -1.192776 12 1 0 -0.195056 0.599052 -2.103033 13 6 0 0.148597 1.145697 1.253473 14 1 0 -0.269974 0.604722 2.111962 15 1 0 -0.268844 2.160105 1.213785 16 8 0 1.533350 1.108889 1.191524 17 1 0 1.918662 1.552446 1.960213 18 7 0 -0.348225 0.427460 0.009113 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089744 0.000000 3 H 1.087624 1.793096 0.000000 4 H 1.090523 1.786795 1.786366 0.000000 5 C 2.469138 2.701604 3.405965 2.669664 0.000000 6 H 2.691244 3.051777 3.669632 2.428425 1.090462 7 H 3.415058 3.690806 4.230737 3.670123 1.090465 8 H 2.687939 2.460258 3.686326 3.001483 1.089789 9 C 2.470779 2.672189 2.702903 3.412756 2.469145 10 H 3.412746 3.659153 3.698719 4.232520 2.669423 11 H 2.703167 3.031193 2.478356 3.698793 3.405966 12 H 2.671940 2.409114 3.030435 3.659114 2.701848 13 C 2.478775 3.418045 2.679965 2.708216 2.455724 14 H 2.677811 3.666915 3.012436 2.443030 2.627323 15 H 3.406850 4.215687 3.677100 3.683753 2.628076 16 O 2.781222 3.754690 2.401786 3.177814 3.646333 17 H 3.663211 4.677872 3.247293 3.897791 4.385946 18 N 1.512403 2.124636 2.125687 2.129035 1.506212 6 7 8 9 10 6 H 0.000000 7 H 1.789192 0.000000 8 H 1.783989 1.783979 0.000000 9 C 3.415063 2.690927 2.688260 0.000000 10 H 3.669779 2.427808 3.001590 1.090525 0.000000 11 H 4.230734 3.669269 3.686682 1.087622 1.786367 12 H 3.691156 3.051656 2.460868 1.089743 1.786793 13 C 2.677695 2.678034 3.402675 2.478791 2.708486 14 H 2.377901 2.978072 3.622661 3.406833 3.683529 15 H 2.978690 2.379076 3.623391 2.677123 2.442552 16 O 3.934988 3.935678 4.437045 2.782148 3.179597 17 H 4.558849 4.559613 5.266029 3.663998 3.899496 18 N 2.129880 2.129880 2.121985 1.512407 2.129034 11 12 13 14 15 11 H 0.000000 12 H 1.793094 0.000000 13 C 2.679750 3.418047 0.000000 14 H 3.677300 4.215664 1.097661 0.000000 15 H 3.011002 3.666553 1.097659 1.796089 0.000000 16 O 2.402630 3.755187 1.386627 2.086473 2.086493 17 H 3.247892 4.678326 1.948860 2.389840 2.389892 18 N 2.125701 2.124632 1.520240 2.111757 2.111776 16 17 18 16 O 0.000000 17 H 0.967517 0.000000 18 N 2.324385 3.195491 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 0.414082 -0.873804 -1.235450 2 1 0 1.317352 -1.482681 -1.205190 3 1 0 -0.475349 -1.499766 -1.238733 4 1 0 0.425297 -0.230978 -2.116296 5 6 0 1.574997 0.921682 -0.000482 6 1 0 1.544214 1.544787 -0.894852 7 1 0 1.545390 1.544203 0.894339 8 1 0 2.482804 0.318751 -0.001264 9 6 0 0.415184 -0.873946 1.235329 10 1 0 0.427729 -0.231208 2.116223 11 1 0 -0.474501 -1.499537 1.239623 12 1 0 1.318163 -1.483194 1.203924 13 6 0 -0.879428 0.841812 0.000599 14 1 0 -0.832566 1.471833 -0.897029 15 1 0 -0.832544 1.470640 0.899060 16 8 0 -1.938634 -0.053071 -0.000007 17 1 0 -2.782238 0.420661 0.000272 18 7 0 0.385188 -0.001915 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5734859 2.7364571 2.7265138 Standard basis: 6-31G(d,p) (6D, 7F) There are 150 symmetry adapted cartesian basis functions of A symmetry. There are 150 symmetry adapted basis functions of A symmetry. 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 286.0431218433 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 150 RedAO= T EigKep= 4.61D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000194 -0.000182 -0.000024 Ang= -0.03 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=65942971. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -289.393217613 A.U. after 9 cycles NFock= 9 Conv=0.38D-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 -0.000002173 -0.000026385 0.000116110 2 1 -0.000016950 0.000008253 -0.000010134 3 1 0.000048358 0.000028351 -0.000075395 4 1 -0.000017434 0.000038926 0.000025590 5 6 0.000003628 0.000023709 0.000028969 6 1 -0.000017302 -0.000002853 0.000001523 7 1 -0.000016682 0.000002189 0.000005313 8 1 0.000009676 -0.000013034 -0.000026615 9 6 -0.000010349 0.000111767 0.000041990 10 1 -0.000016827 0.000000740 0.000045926 11 1 0.000057089 -0.000086055 -0.000009041 12 1 -0.000013741 -0.000010592 -0.000002004 13 6 0.000014297 0.000126449 0.000234872 14 1 0.000018048 -0.000014470 -0.000054844 15 1 0.000013179 -0.000040594 -0.000039611 16 8 0.000129222 0.000066467 0.000092625 17 1 -0.000023961 -0.000018675 -0.000036453 18 7 -0.000158077 -0.000194191 -0.000338820 ------------------------------------------------------------------- Cartesian Forces: Max 0.000338820 RMS 0.000079872 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000266601 RMS 0.000045861 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.31D-05 DEPred=-1.59D-05 R= 8.21D-01 TightC=F SS= 1.41D+00 RLast= 6.75D-02 DXNew= 8.4853D-01 2.0245D-01 Trust test= 8.21D-01 RLast= 6.75D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00230 0.00230 0.00230 0.00297 0.01295 Eigenvalues --- 0.04654 0.04842 0.04858 0.05627 0.05749 Eigenvalues --- 0.05849 0.05874 0.05876 0.05900 0.05906 Eigenvalues --- 0.06241 0.10004 0.13353 0.14295 0.14427 Eigenvalues --- 0.15190 0.15973 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16028 0.16201 0.17480 Eigenvalues --- 0.23478 0.27479 0.28519 0.28868 0.34366 Eigenvalues --- 0.36718 0.37213 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37235 0.37300 Eigenvalues --- 0.37544 0.44337 0.55262 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-4.65864769D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.84938 0.15062 Iteration 1 RMS(Cart)= 0.00339559 RMS(Int)= 0.00000961 Iteration 2 RMS(Cart)= 0.00000997 RMS(Int)= 0.00000019 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05932 0.00001 0.00015 -0.00020 -0.00005 2.05927 R2 2.05531 0.00005 0.00013 -0.00008 0.00006 2.05537 R3 2.06079 0.00001 0.00015 -0.00020 -0.00005 2.06074 R4 2.85803 -0.00004 0.00026 -0.00053 -0.00027 2.85776 R5 2.06067 0.00001 0.00016 -0.00021 -0.00005 2.06062 R6 2.06068 0.00001 0.00016 -0.00021 -0.00006 2.06062 R7 2.05940 0.00002 0.00012 -0.00012 0.00000 2.05940 R8 2.84633 0.00002 0.00058 -0.00079 -0.00021 2.84612 R9 2.06079 0.00001 0.00015 -0.00021 -0.00005 2.06074 R10 2.05531 0.00006 0.00014 -0.00006 0.00007 2.05538 R11 2.05932 0.00001 0.00015 -0.00020 -0.00005 2.05927 R12 2.85804 -0.00005 0.00025 -0.00055 -0.00029 2.85774 R13 2.07428 -0.00004 0.00009 -0.00020 -0.00011 2.07417 R14 2.07427 -0.00004 0.00009 -0.00020 -0.00011 2.07416 R15 2.62034 0.00010 0.00049 -0.00075 -0.00026 2.62009 R16 2.87284 0.00027 -0.00046 0.00144 0.00098 2.87382 R17 1.82834 -0.00005 0.00016 -0.00031 -0.00016 1.82819 A1 1.93516 0.00000 0.00004 -0.00019 -0.00016 1.93500 A2 1.92118 0.00003 0.00003 0.00012 0.00015 1.92133 A3 1.89152 -0.00002 -0.00007 0.00000 -0.00007 1.89145 A4 1.92328 0.00006 -0.00002 0.00043 0.00041 1.92369 A5 1.89508 -0.00003 0.00006 -0.00023 -0.00017 1.89491 A6 1.89673 -0.00005 -0.00003 -0.00014 -0.00017 1.89655 A7 1.92416 -0.00002 -0.00009 0.00006 -0.00003 1.92412 A8 1.91672 0.00000 -0.00006 0.00001 -0.00005 1.91667 A9 1.90535 0.00002 0.00009 0.00007 0.00016 1.90551 A10 1.91670 0.00000 -0.00006 0.00002 -0.00004 1.91666 A11 1.90535 0.00002 0.00009 0.00007 0.00016 1.90551 A12 1.89523 -0.00004 0.00003 -0.00023 -0.00021 1.89502 A13 1.92328 0.00006 -0.00002 0.00045 0.00043 1.92371 A14 1.92118 0.00003 0.00003 0.00012 0.00015 1.92133 A15 1.89672 -0.00005 -0.00003 -0.00013 -0.00016 1.89656 A16 1.93516 0.00000 0.00004 -0.00021 -0.00018 1.93498 A17 1.89510 -0.00004 0.00005 -0.00029 -0.00024 1.89486 A18 1.89152 -0.00001 -0.00007 0.00005 -0.00002 1.89149 A19 1.91635 0.00004 0.00037 -0.00036 0.00001 1.91637 A20 1.98523 -0.00003 -0.00053 0.00089 0.00037 1.98560 A21 1.85742 -0.00007 0.00028 -0.00074 -0.00046 1.85696 A22 1.98526 -0.00004 -0.00053 0.00078 0.00024 1.98551 A23 1.85744 -0.00008 0.00028 -0.00082 -0.00054 1.85690 A24 1.85173 0.00018 0.00023 0.00004 0.00027 1.85200 A25 1.92842 -0.00001 -0.00051 0.00071 0.00020 1.92862 A26 1.91574 0.00000 0.00002 0.00024 0.00025 1.91600 A27 1.91182 0.00003 -0.00007 0.00036 0.00030 1.91211 A28 1.91364 -0.00001 0.00004 -0.00037 -0.00034 1.91330 A29 1.91575 0.00001 0.00002 0.00025 0.00026 1.91601 A30 1.89314 0.00000 -0.00004 -0.00002 -0.00006 1.89308 A31 1.91365 -0.00002 0.00003 -0.00045 -0.00042 1.91323 D1 1.08279 0.00000 -0.00233 -0.00382 -0.00615 1.07664 D2 -1.02178 -0.00003 -0.00233 -0.00450 -0.00682 -1.02861 D3 -3.12247 -0.00001 -0.00235 -0.00393 -0.00628 -3.12875 D4 -3.09695 -0.00003 -0.00230 -0.00418 -0.00648 -3.10343 D5 1.08166 -0.00005 -0.00229 -0.00486 -0.00715 1.07451 D6 -1.01902 -0.00003 -0.00231 -0.00430 -0.00661 -1.02563 D7 -1.00479 0.00000 -0.00231 -0.00388 -0.00619 -1.01098 D8 -3.10936 -0.00003 -0.00230 -0.00456 -0.00686 -3.11622 D9 1.07314 -0.00001 -0.00232 -0.00399 -0.00632 1.06683 D10 1.03860 -0.00002 -0.00022 -0.00082 -0.00104 1.03756 D11 3.14079 0.00001 -0.00028 -0.00007 -0.00035 3.14044 D12 -1.05189 -0.00001 -0.00025 -0.00049 -0.00074 -1.05263 D13 -3.14010 -0.00001 -0.00022 -0.00066 -0.00088 -3.14098 D14 -1.03791 0.00002 -0.00028 0.00009 -0.00019 -1.03810 D15 1.05259 0.00000 -0.00025 -0.00033 -0.00058 1.05201 D16 -1.05076 -0.00002 -0.00022 -0.00073 -0.00095 -1.05172 D17 1.05143 0.00002 -0.00028 0.00002 -0.00026 1.05117 D18 -3.14125 0.00000 -0.00025 -0.00040 -0.00066 3.14128 D19 3.10883 0.00003 0.00237 0.00466 0.00702 3.11586 D20 1.00426 0.00001 0.00238 0.00398 0.00636 1.01062 D21 -1.07368 0.00001 0.00239 0.00414 0.00653 -1.06715 D22 -1.08218 0.00005 0.00236 0.00495 0.00731 -1.07487 D23 3.09643 0.00003 0.00237 0.00428 0.00665 3.10308 D24 1.01849 0.00003 0.00238 0.00444 0.00682 1.02531 D25 1.02127 0.00002 0.00239 0.00456 0.00694 1.02822 D26 -1.08330 0.00000 0.00240 0.00388 0.00628 -1.07702 D27 3.12195 0.00001 0.00241 0.00404 0.00645 3.12840 D28 -1.10575 0.00000 0.00020 -0.00052 -0.00032 -1.10607 D29 1.10583 0.00000 -0.00021 0.00044 0.00023 1.10606 D30 -3.14153 -0.00001 -0.00001 -0.00012 -0.00013 3.14153 D31 -1.07095 0.00000 0.00046 0.00091 0.00137 -1.06959 D32 1.02085 -0.00001 0.00048 0.00096 0.00144 1.02229 D33 3.11267 -0.00001 0.00049 0.00098 0.00147 3.11414 D34 -3.11415 0.00002 -0.00024 0.00208 0.00183 -3.11232 D35 -1.02235 0.00001 -0.00022 0.00213 0.00191 -1.02044 D36 1.06947 0.00001 -0.00020 0.00215 0.00194 1.07141 D37 1.04901 0.00001 0.00011 0.00158 0.00169 1.05071 D38 3.14082 0.00001 0.00013 0.00163 0.00176 -3.14060 D39 -1.05055 0.00000 0.00015 0.00165 0.00180 -1.04875 Item Value Threshold Converged? Maximum Force 0.000267 0.000002 NO RMS Force 0.000046 0.000001 NO Maximum Displacement 0.011943 0.000006 NO RMS Displacement 0.003396 0.000004 NO Predicted change in Energy=-1.593348D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.155991 -0.998601 0.010129 2 1 0 -0.199845 -1.489648 -0.895264 3 1 0 1.243103 -0.981447 0.039874 4 1 0 -0.237171 -1.507018 0.891105 5 6 0 -1.854345 0.434966 0.021940 6 1 0 -2.207487 -0.083093 0.914100 7 1 0 -2.207192 1.466734 0.020232 8 1 0 -2.212025 -0.079290 -0.869826 9 6 0 0.156412 1.141389 -1.224882 10 1 0 -0.236744 2.158547 -1.224598 11 1 0 1.243520 1.158537 -1.194726 12 1 0 -0.199079 0.603040 -2.103113 13 6 0 0.148013 1.145592 1.253819 14 1 0 -0.269983 0.603429 2.111763 15 1 0 -0.271289 2.159179 1.214400 16 8 0 1.532681 1.111029 1.191746 17 1 0 1.917492 1.554788 1.960464 18 7 0 -0.348319 0.427090 0.008782 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089717 0.000000 3 H 1.087653 1.793000 0.000000 4 H 1.090497 1.786844 1.786625 0.000000 5 C 2.469151 2.698661 3.405984 2.672452 0.000000 6 H 2.690975 3.046772 3.671223 2.431098 1.090433 7 H 3.415057 3.688871 4.230663 3.671866 1.090435 8 H 2.688300 2.457362 3.685017 3.006549 1.089790 9 C 2.470792 2.675430 2.699433 3.412678 2.469158 10 H 3.412679 3.663216 3.694374 4.232324 2.672306 11 H 2.699562 3.030819 2.470580 3.694363 3.405965 12 H 2.675280 2.416246 3.030327 3.663214 2.698889 13 C 2.478788 3.418194 2.682755 2.704860 2.456003 14 H 2.676718 3.664438 3.015623 2.438251 2.627916 15 H 3.406525 4.215415 3.679188 3.680582 2.626963 16 O 2.782451 3.757763 2.406059 3.174418 3.646567 17 H 3.664217 4.680480 3.252070 3.893681 4.386186 18 N 1.512259 2.124437 2.125457 2.128761 1.506104 6 7 8 9 10 6 H 0.000000 7 H 1.789124 0.000000 8 H 1.783935 1.783933 0.000000 9 C 3.415058 2.691241 2.688051 0.000000 10 H 3.671894 2.431228 3.005913 1.090496 0.000000 11 H 4.230631 3.671310 3.684911 1.087661 1.786644 12 H 3.688910 3.047471 2.457341 1.089717 1.786843 13 C 2.678331 2.678033 3.402938 2.478719 2.704934 14 H 2.378999 2.978687 3.623190 3.406525 3.681141 15 H 2.977722 2.377654 3.622319 2.677484 2.439242 16 O 3.935972 3.935177 4.437315 2.781210 3.172834 17 H 4.559933 4.559086 5.266276 3.663159 3.892285 18 N 2.129881 2.129882 2.121739 1.512251 2.128760 11 12 13 14 15 11 H 0.000000 12 H 1.792996 0.000000 13 C 2.682475 3.418161 0.000000 14 H 3.678546 4.215472 1.097601 0.000000 15 H 3.016590 3.665061 1.097601 1.796001 0.000000 16 O 2.404396 3.756746 1.386490 2.086549 2.086490 17 H 3.250612 4.679568 1.948806 2.390192 2.390117 18 N 2.125417 2.124460 1.520758 2.111814 2.111771 16 17 18 16 O 0.000000 17 H 0.967434 0.000000 18 N 2.324938 3.196039 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 0.415325 -0.874665 -1.234788 2 1 0 1.321760 -1.478873 -1.206629 3 1 0 -0.470825 -1.505322 -1.234727 4 1 0 0.420694 -0.232294 -2.115987 5 6 0 1.575112 0.921630 0.000090 6 1 0 1.545686 1.543642 -0.895052 7 1 0 1.544306 1.545247 0.894071 8 1 0 2.482905 0.318679 0.001335 9 6 0 0.413811 -0.872984 1.236003 10 1 0 0.418475 -0.229419 2.116336 11 1 0 -0.472550 -1.503358 1.235852 12 1 0 1.320068 -1.477537 1.209616 13 6 0 -0.879591 0.841741 -0.001283 14 1 0 -0.832162 1.469823 -0.900166 15 1 0 -0.832229 1.472349 0.895833 16 8 0 -1.938825 -0.052897 0.000004 17 1 0 -2.782381 0.420749 -0.000662 18 7 0 0.385559 -0.002119 0.000001 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5738571 2.7361673 2.7262758 Standard basis: 6-31G(d,p) (6D, 7F) There are 150 symmetry adapted cartesian basis functions of A symmetry. There are 150 symmetry adapted basis functions of A symmetry. 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 286.0403534490 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 150 RedAO= T EigKep= 4.61D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000406 0.000333 -0.000120 Ang= 0.06 deg. Keep R1 ints in memory in canonical form, NReq=65942971. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -289.393218894 A.U. after 7 cycles NFock= 7 Conv=0.29D-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 0.000004383 0.000018111 0.000037441 2 1 -0.000003644 -0.000012293 -0.000047114 3 1 0.000026754 -0.000011623 0.000000478 4 1 -0.000013391 -0.000005786 0.000010271 5 6 -0.000012719 0.000000701 0.000005742 6 1 -0.000012649 -0.000010705 0.000028515 7 1 -0.000011653 0.000026284 0.000000975 8 1 -0.000009010 -0.000013297 -0.000017588 9 6 0.000014818 0.000025570 0.000019612 10 1 -0.000010388 0.000013745 0.000002521 11 1 0.000012231 0.000011689 -0.000017710 12 1 -0.000013085 -0.000037510 -0.000029835 13 6 -0.000140776 0.000060554 0.000075944 14 1 0.000031582 -0.000019116 -0.000001026 15 1 0.000033040 0.000011127 -0.000015277 16 8 0.000097334 -0.000037900 -0.000025474 17 1 -0.000005781 0.000016652 0.000034287 18 7 0.000012952 -0.000036201 -0.000061759 ------------------------------------------------------------------- Cartesian Forces: Max 0.000140776 RMS 0.000034160 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000091254 RMS 0.000020383 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -1.28D-06 DEPred=-1.59D-06 R= 8.04D-01 TightC=F SS= 1.41D+00 RLast= 2.87D-02 DXNew= 8.4853D-01 8.6215D-02 Trust test= 8.04D-01 RLast= 2.87D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00225 0.00230 0.00230 0.00375 0.01295 Eigenvalues --- 0.04614 0.04844 0.04999 0.05653 0.05761 Eigenvalues --- 0.05831 0.05850 0.05876 0.05902 0.05920 Eigenvalues --- 0.06357 0.10023 0.13353 0.14307 0.14466 Eigenvalues --- 0.15377 0.15899 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16008 0.16015 0.16256 0.17420 Eigenvalues --- 0.22920 0.27725 0.28526 0.28870 0.34545 Eigenvalues --- 0.36490 0.37214 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37245 0.37345 Eigenvalues --- 0.37683 0.43755 0.55425 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-8.04982430D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.78084 0.18330 0.03586 Iteration 1 RMS(Cart)= 0.00109505 RMS(Int)= 0.00000074 Iteration 2 RMS(Cart)= 0.00000090 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05927 0.00005 0.00005 0.00005 0.00010 2.05937 R2 2.05537 0.00003 0.00002 0.00005 0.00007 2.05544 R3 2.06074 0.00002 0.00005 -0.00001 0.00004 2.06078 R4 2.85776 0.00002 0.00012 -0.00007 0.00005 2.85780 R5 2.06062 0.00003 0.00005 0.00002 0.00007 2.06069 R6 2.06062 0.00003 0.00005 0.00001 0.00006 2.06069 R7 2.05940 0.00002 0.00003 0.00002 0.00005 2.05946 R8 2.84612 0.00005 0.00018 -0.00001 0.00017 2.84630 R9 2.06074 0.00002 0.00005 -0.00001 0.00004 2.06078 R10 2.05538 0.00001 0.00002 0.00002 0.00004 2.05542 R11 2.05927 0.00005 0.00005 0.00006 0.00010 2.05937 R12 2.85774 0.00003 0.00013 -0.00004 0.00008 2.85782 R13 2.07417 0.00000 0.00005 -0.00007 -0.00003 2.07414 R14 2.07416 0.00000 0.00005 -0.00007 -0.00002 2.07414 R15 2.62009 0.00009 0.00017 0.00010 0.00027 2.62036 R16 2.87382 0.00008 -0.00032 0.00050 0.00017 2.87399 R17 1.82819 0.00003 0.00007 -0.00003 0.00004 1.82823 A1 1.93500 -0.00001 0.00004 -0.00011 -0.00007 1.93493 A2 1.92133 0.00001 -0.00003 0.00009 0.00006 1.92139 A3 1.89145 -0.00001 0.00000 -0.00008 -0.00009 1.89137 A4 1.92369 0.00000 -0.00009 0.00016 0.00006 1.92375 A5 1.89491 0.00002 0.00005 0.00002 0.00007 1.89499 A6 1.89655 -0.00001 0.00003 -0.00008 -0.00005 1.89650 A7 1.92412 0.00000 -0.00002 -0.00001 -0.00003 1.92410 A8 1.91667 0.00000 0.00000 0.00002 0.00002 1.91668 A9 1.90551 0.00000 -0.00001 0.00002 0.00001 1.90552 A10 1.91666 0.00000 -0.00001 0.00003 0.00002 1.91668 A11 1.90551 0.00000 -0.00001 0.00003 0.00001 1.90552 A12 1.89502 0.00000 0.00005 -0.00008 -0.00003 1.89500 A13 1.92371 -0.00001 -0.00010 0.00014 0.00004 1.92375 A14 1.92133 0.00001 -0.00003 0.00008 0.00006 1.92139 A15 1.89656 -0.00001 0.00003 -0.00009 -0.00006 1.89650 A16 1.93498 -0.00001 0.00005 -0.00009 -0.00004 1.93494 A17 1.89486 0.00004 0.00006 0.00010 0.00016 1.89502 A18 1.89149 -0.00002 -0.00001 -0.00015 -0.00016 1.89133 A19 1.91637 0.00002 0.00009 0.00022 0.00031 1.91668 A20 1.98560 -0.00003 -0.00021 -0.00010 -0.00031 1.98529 A21 1.85696 0.00000 0.00017 -0.00017 -0.00001 1.85695 A22 1.98551 -0.00001 -0.00018 0.00008 -0.00010 1.98540 A23 1.85690 0.00001 0.00019 -0.00007 0.00012 1.85702 A24 1.85200 0.00002 0.00000 0.00002 0.00002 1.85202 A25 1.92862 -0.00004 -0.00017 -0.00012 -0.00029 1.92833 A26 1.91600 0.00001 -0.00005 0.00005 0.00000 1.91600 A27 1.91211 0.00000 -0.00008 0.00013 0.00005 1.91217 A28 1.91330 0.00000 0.00008 -0.00012 -0.00004 1.91326 A29 1.91601 -0.00001 -0.00005 0.00003 -0.00002 1.91599 A30 1.89308 -0.00001 0.00000 -0.00011 -0.00010 1.89297 A31 1.91323 0.00002 0.00010 0.00001 0.00011 1.91334 D1 1.07664 0.00001 0.00079 0.00046 0.00125 1.07789 D2 -1.02861 0.00001 0.00094 0.00030 0.00124 -1.02737 D3 -3.12875 0.00000 0.00082 0.00028 0.00110 -3.12765 D4 -3.10343 0.00000 0.00087 0.00029 0.00116 -3.10227 D5 1.07451 0.00001 0.00102 0.00013 0.00115 1.07566 D6 -1.02563 -0.00001 0.00090 0.00011 0.00101 -1.02462 D7 -1.01098 0.00001 0.00081 0.00045 0.00125 -1.00972 D8 -3.11622 0.00001 0.00096 0.00029 0.00124 -3.11498 D9 1.06683 0.00000 0.00083 0.00027 0.00110 1.06793 D10 1.03756 0.00000 0.00018 0.00022 0.00039 1.03796 D11 3.14044 0.00000 0.00001 0.00044 0.00045 3.14089 D12 -1.05263 0.00001 0.00010 0.00040 0.00051 -1.05212 D13 -3.14098 0.00000 0.00014 0.00023 0.00037 -3.14061 D14 -1.03810 0.00000 -0.00002 0.00045 0.00043 -1.03768 D15 1.05201 0.00001 0.00007 0.00042 0.00049 1.05250 D16 -1.05172 0.00000 0.00016 0.00023 0.00039 -1.05133 D17 1.05117 0.00000 -0.00001 0.00045 0.00044 1.05161 D18 3.14128 0.00001 0.00008 0.00042 0.00050 -3.14140 D19 3.11586 -0.00001 -0.00098 0.00042 -0.00055 3.11531 D20 1.01062 -0.00001 -0.00083 0.00026 -0.00057 1.01005 D21 -1.06715 0.00000 -0.00086 0.00036 -0.00050 -1.06764 D22 -1.07487 0.00000 -0.00104 0.00060 -0.00044 -1.07531 D23 3.10308 0.00000 -0.00089 0.00043 -0.00046 3.10262 D24 1.02531 0.00000 -0.00093 0.00054 -0.00039 1.02492 D25 1.02822 0.00000 -0.00095 0.00046 -0.00049 1.02773 D26 -1.07702 0.00000 -0.00081 0.00030 -0.00051 -1.07753 D27 3.12840 0.00000 -0.00084 0.00040 -0.00044 3.12796 D28 -1.10607 0.00000 0.00012 -0.00011 0.00001 -1.10606 D29 1.10606 -0.00001 -0.00010 0.00018 0.00008 1.10614 D30 3.14153 0.00001 0.00003 0.00015 0.00017 -3.14148 D31 -1.06959 0.00001 -0.00019 -0.00161 -0.00180 -1.07139 D32 1.02229 0.00001 -0.00020 -0.00169 -0.00189 1.02040 D33 3.11414 0.00001 -0.00021 -0.00171 -0.00192 3.11223 D34 -3.11232 -0.00001 -0.00046 -0.00175 -0.00221 -3.11453 D35 -1.02044 -0.00001 -0.00047 -0.00183 -0.00230 -1.02274 D36 1.07141 -0.00002 -0.00047 -0.00185 -0.00232 1.06909 D37 1.05071 -0.00001 -0.00034 -0.00182 -0.00216 1.04855 D38 -3.14060 -0.00001 -0.00035 -0.00189 -0.00225 3.14034 D39 -1.04875 -0.00002 -0.00036 -0.00191 -0.00227 -1.05102 Item Value Threshold Converged? Maximum Force 0.000091 0.000002 NO RMS Force 0.000020 0.000001 NO Maximum Displacement 0.003612 0.000006 NO RMS Displacement 0.001095 0.000004 NO Predicted change in Energy=-1.742286D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.156377 -0.998351 0.010046 2 1 0 -0.198582 -1.489169 -0.895879 3 1 0 1.243497 -0.981027 0.040691 4 1 0 -0.237497 -1.507077 0.890548 5 6 0 -1.854394 0.434768 0.022213 6 1 0 -2.207188 -0.082922 0.914770 7 1 0 -2.207512 1.466478 0.020080 8 1 0 -2.212174 -0.080056 -0.869219 9 6 0 0.155935 1.141593 -1.225253 10 1 0 -0.237985 2.158476 -1.225176 11 1 0 1.243059 1.159512 -1.195333 12 1 0 -0.199338 0.602648 -2.103273 13 6 0 0.148100 1.145956 1.253656 14 1 0 -0.271190 0.604870 2.111630 15 1 0 -0.269485 2.160197 1.213189 16 8 0 1.532913 1.109204 1.192844 17 1 0 1.917475 1.552877 1.961765 18 7 0 -0.348278 0.427246 0.008648 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089770 0.000000 3 H 1.087690 1.793032 0.000000 4 H 1.090515 1.786941 1.786709 0.000000 5 C 2.469246 2.699285 3.406133 2.671914 0.000000 6 H 2.691277 3.048028 3.671217 2.430738 1.090470 7 H 3.415179 3.689258 4.230859 3.671607 1.090468 8 H 2.688197 2.457816 3.685288 3.005415 1.089818 9 C 2.470895 2.674898 2.700171 3.412749 2.469250 10 H 3.412748 3.662690 3.695090 4.232324 2.672063 11 H 2.700035 3.030431 2.471774 3.695084 3.406153 12 H 2.675041 2.415263 3.030905 3.662698 2.699089 13 C 2.478847 3.418270 2.682393 2.705386 2.456058 14 H 2.677646 3.665431 3.016311 2.439774 2.627000 15 H 3.406660 4.215574 3.678472 3.681578 2.628205 16 O 2.781304 3.756645 2.404222 3.173431 3.646791 17 H 3.663255 4.679516 3.250453 3.892908 4.386231 18 N 1.512285 2.124435 2.125561 2.128761 1.506195 6 7 8 9 10 6 H 0.000000 7 H 1.789165 0.000000 8 H 1.783998 1.783996 0.000000 9 C 3.415185 2.691149 2.688332 0.000000 10 H 3.671647 2.430752 3.005852 1.090515 0.000000 11 H 4.230884 3.671225 3.685310 1.087682 1.786703 12 H 3.689180 3.047555 2.457739 1.089771 1.786938 13 C 2.678128 2.678311 3.403027 2.478925 2.705340 14 H 2.377735 2.977632 3.622431 3.406654 3.680905 15 H 2.979150 2.379224 3.623423 2.676665 2.438569 16 O 3.935334 3.936216 4.437580 2.782859 3.175511 17 H 4.559045 4.559948 5.266398 3.664596 3.894785 18 N 2.129994 2.129996 2.121818 1.512294 2.128765 11 12 13 14 15 11 H 0.000000 12 H 1.793031 0.000000 13 C 2.682660 3.418314 0.000000 14 H 3.679208 4.215516 1.097586 0.000000 15 H 3.014985 3.664669 1.097588 1.796173 0.000000 16 O 2.406228 3.757882 1.386635 2.086458 2.086537 17 H 3.252206 4.680638 1.948767 2.389860 2.389979 18 N 2.125591 2.124420 1.520848 2.111877 2.111930 16 17 18 16 O 0.000000 17 H 0.967458 0.000000 18 N 2.325138 3.196146 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 0.413734 -0.872717 -1.236260 2 1 0 1.319707 -1.477781 -1.209612 3 1 0 -0.472948 -1.502688 -1.236671 4 1 0 0.419105 -0.228850 -2.116390 5 6 0 1.575096 0.921782 -0.000060 6 1 0 1.544153 1.545542 -0.893980 7 1 0 1.545672 1.543709 0.895184 8 1 0 2.482964 0.318892 -0.001448 9 6 0 0.415622 -0.874977 1.234634 10 1 0 0.421997 -0.232716 2.115930 11 1 0 -0.470863 -1.505214 1.235101 12 1 0 1.321745 -1.479709 1.205650 13 6 0 -0.879656 0.841740 0.001667 14 1 0 -0.832463 1.472598 -0.895265 15 1 0 -0.832381 1.469303 0.900905 16 8 0 -1.939006 -0.052983 -0.000016 17 1 0 -2.782445 0.420921 0.000826 18 7 0 0.385576 -0.002158 0.000001 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5734492 2.7358651 2.7259492 Standard basis: 6-31G(d,p) (6D, 7F) There are 150 symmetry adapted cartesian basis functions of A symmetry. There are 150 symmetry adapted basis functions of A symmetry. 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 286.0268420632 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 150 RedAO= T EigKep= 4.61D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000835 -0.000423 -0.000015 Ang= -0.11 deg. Keep R1 ints in memory in canonical form, NReq=65942971. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -289.393218994 A.U. after 6 cycles NFock= 6 Conv=0.94D-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 -0.000000592 0.000001382 0.000006715 2 1 -0.000005212 -0.000003413 -0.000009646 3 1 -0.000006797 -0.000006177 0.000000004 4 1 0.000000482 -0.000003063 0.000001280 5 6 0.000004355 0.000002198 -0.000003428 6 1 0.000000563 -0.000003020 0.000002360 7 1 -0.000000228 0.000008401 0.000002347 8 1 -0.000003946 -0.000000329 -0.000005186 9 6 -0.000011205 0.000000793 0.000023402 10 1 -0.000002054 0.000000786 -0.000004393 11 1 0.000009743 -0.000000632 0.000003061 12 1 0.000005262 -0.000003935 -0.000011927 13 6 -0.000030371 0.000003303 0.000043677 14 1 0.000008913 -0.000007392 -0.000002104 15 1 0.000008316 -0.000001419 -0.000009841 16 8 0.000013093 0.000011154 -0.000031211 17 1 0.000002736 0.000010322 0.000011287 18 7 0.000006942 -0.000008961 -0.000016399 ------------------------------------------------------------------- Cartesian Forces: Max 0.000043677 RMS 0.000010962 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000019058 RMS 0.000007122 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -9.96D-08 DEPred=-1.74D-07 R= 5.72D-01 Trust test= 5.72D-01 RLast= 7.60D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.00230 0.00230 0.00328 0.00530 0.01301 Eigenvalues --- 0.04523 0.04879 0.04924 0.05566 0.05761 Eigenvalues --- 0.05849 0.05871 0.05875 0.05901 0.06064 Eigenvalues --- 0.06166 0.09948 0.13354 0.14423 0.14492 Eigenvalues --- 0.14951 0.15855 0.15983 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16199 0.16383 0.17454 Eigenvalues --- 0.22044 0.27608 0.28449 0.28624 0.33577 Eigenvalues --- 0.35927 0.36897 0.37221 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37231 0.37249 0.37337 Eigenvalues --- 0.37483 0.41868 0.55261 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 RFO step: Lambda=-1.82542331D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.55423 0.33389 0.09309 0.01878 Iteration 1 RMS(Cart)= 0.00068041 RMS(Int)= 0.00000030 Iteration 2 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05937 0.00001 -0.00002 0.00007 0.00005 2.05941 R2 2.05544 -0.00001 -0.00002 0.00003 0.00001 2.05545 R3 2.06078 0.00000 0.00001 0.00000 0.00001 2.06079 R4 2.85780 0.00001 0.00004 -0.00002 0.00003 2.85783 R5 2.06069 0.00000 -0.00001 0.00003 0.00002 2.06071 R6 2.06069 0.00001 0.00000 0.00003 0.00003 2.06072 R7 2.05946 0.00001 -0.00001 0.00003 0.00002 2.05948 R8 2.84630 0.00000 0.00002 0.00003 0.00005 2.84635 R9 2.06078 0.00000 0.00001 0.00000 0.00001 2.06079 R10 2.05542 0.00001 -0.00001 0.00004 0.00003 2.05545 R11 2.05937 0.00001 -0.00002 0.00007 0.00005 2.05941 R12 2.85782 -0.00001 0.00003 -0.00002 0.00000 2.85783 R13 2.07414 0.00000 0.00004 -0.00005 -0.00002 2.07412 R14 2.07414 0.00000 0.00003 -0.00005 -0.00002 2.07412 R15 2.62036 0.00002 -0.00003 0.00014 0.00011 2.62047 R16 2.87399 0.00002 -0.00024 0.00035 0.00011 2.87409 R17 1.82823 0.00001 0.00002 0.00001 0.00003 1.82826 A1 1.93493 0.00000 0.00005 -0.00008 -0.00003 1.93490 A2 1.92139 0.00000 -0.00004 0.00006 0.00001 1.92141 A3 1.89137 -0.00001 0.00004 -0.00009 -0.00005 1.89132 A4 1.92375 0.00000 -0.00008 0.00009 0.00002 1.92377 A5 1.89499 0.00001 -0.00001 0.00006 0.00006 1.89504 A6 1.89650 0.00000 0.00004 -0.00005 -0.00001 1.89649 A7 1.92410 0.00000 0.00000 -0.00001 -0.00001 1.92409 A8 1.91668 0.00000 -0.00001 0.00002 0.00001 1.91669 A9 1.90552 0.00000 -0.00001 0.00000 -0.00001 1.90552 A10 1.91668 0.00000 -0.00001 0.00002 0.00001 1.91669 A11 1.90552 0.00000 -0.00001 0.00000 -0.00001 1.90551 A12 1.89500 0.00000 0.00004 -0.00003 0.00000 1.89500 A13 1.92375 0.00000 -0.00007 0.00009 0.00002 1.92377 A14 1.92139 0.00000 -0.00004 0.00006 0.00002 1.92141 A15 1.89650 0.00000 0.00004 -0.00004 0.00000 1.89649 A16 1.93494 0.00000 0.00004 -0.00008 -0.00004 1.93490 A17 1.89502 -0.00001 -0.00004 0.00006 0.00001 1.89504 A18 1.89133 0.00001 0.00007 -0.00008 -0.00001 1.89132 A19 1.91668 0.00001 -0.00009 0.00026 0.00017 1.91684 A20 1.98529 0.00001 0.00003 -0.00005 -0.00002 1.98527 A21 1.85695 0.00001 0.00009 -0.00004 0.00005 1.85700 A22 1.98540 -0.00001 -0.00005 -0.00010 -0.00015 1.98525 A23 1.85702 -0.00001 0.00004 -0.00007 -0.00003 1.85699 A24 1.85202 0.00000 -0.00001 -0.00001 -0.00002 1.85200 A25 1.92833 -0.00001 0.00004 -0.00016 -0.00011 1.92822 A26 1.91600 -0.00001 -0.00003 0.00001 -0.00001 1.91599 A27 1.91217 0.00000 -0.00007 0.00010 0.00003 1.91220 A28 1.91326 0.00001 0.00006 0.00000 0.00006 1.91332 A29 1.91599 0.00001 -0.00002 0.00001 0.00000 1.91599 A30 1.89297 0.00000 0.00005 -0.00009 -0.00004 1.89293 A31 1.91334 -0.00001 0.00000 -0.00004 -0.00003 1.91331 D1 1.07789 0.00000 -0.00016 0.00043 0.00027 1.07816 D2 -1.02737 0.00000 -0.00008 0.00034 0.00026 -1.02711 D3 -3.12765 0.00000 -0.00008 0.00032 0.00025 -3.12740 D4 -3.10227 0.00000 -0.00008 0.00032 0.00024 -3.10204 D5 1.07566 0.00000 0.00000 0.00023 0.00023 1.07589 D6 -1.02462 0.00000 0.00000 0.00021 0.00021 -1.02441 D7 -1.00972 0.00000 -0.00015 0.00044 0.00029 -1.00944 D8 -3.11498 0.00000 -0.00007 0.00035 0.00028 -3.11470 D9 1.06793 0.00000 -0.00007 0.00034 0.00026 1.06819 D10 1.03796 0.00000 -0.00009 -0.00010 -0.00019 1.03777 D11 3.14089 0.00000 -0.00020 0.00004 -0.00015 3.14074 D12 -1.05212 -0.00001 -0.00017 -0.00005 -0.00023 -1.05235 D13 -3.14061 0.00000 -0.00010 -0.00011 -0.00021 -3.14082 D14 -1.03768 0.00000 -0.00020 0.00003 -0.00017 -1.03785 D15 1.05250 -0.00001 -0.00018 -0.00006 -0.00024 1.05225 D16 -1.05133 0.00000 -0.00009 -0.00010 -0.00020 -1.05152 D17 1.05161 0.00000 -0.00020 0.00004 -0.00017 1.05144 D18 -3.14140 -0.00001 -0.00018 -0.00005 -0.00024 3.14154 D19 3.11531 -0.00001 -0.00024 -0.00043 -0.00067 3.11463 D20 1.01005 0.00000 -0.00016 -0.00052 -0.00068 1.00937 D21 -1.06764 0.00000 -0.00021 -0.00039 -0.00060 -1.06824 D22 -1.07531 -0.00001 -0.00033 -0.00031 -0.00064 -1.07595 D23 3.10262 0.00000 -0.00024 -0.00040 -0.00064 3.10197 D24 1.02492 0.00000 -0.00029 -0.00027 -0.00057 1.02436 D25 1.02773 -0.00001 -0.00026 -0.00043 -0.00069 1.02704 D26 -1.07753 0.00000 -0.00018 -0.00052 -0.00069 -1.07822 D27 3.12796 0.00000 -0.00023 -0.00039 -0.00062 3.12735 D28 -1.10606 0.00000 0.00006 -0.00013 -0.00007 -1.10614 D29 1.10614 0.00001 -0.00009 0.00010 0.00002 1.10615 D30 -3.14148 -0.00001 -0.00006 -0.00005 -0.00011 3.14159 D31 -1.07139 0.00001 0.00071 0.00075 0.00145 -1.06994 D32 1.02040 0.00001 0.00074 0.00071 0.00145 1.02185 D33 3.11223 0.00001 0.00075 0.00065 0.00140 3.11362 D34 -3.11453 0.00000 0.00075 0.00050 0.00125 -3.11328 D35 -1.02274 0.00000 0.00078 0.00046 0.00125 -1.02149 D36 1.06909 0.00000 0.00079 0.00040 0.00120 1.07028 D37 1.04855 0.00002 0.00079 0.00067 0.00145 1.05000 D38 3.14034 0.00002 0.00082 0.00063 0.00145 -3.14140 D39 -1.05102 0.00002 0.00083 0.00057 0.00140 -1.04962 Item Value Threshold Converged? Maximum Force 0.000019 0.000002 NO RMS Force 0.000007 0.000001 NO Maximum Displacement 0.002448 0.000006 NO RMS Displacement 0.000680 0.000004 NO Predicted change in Energy=-7.238415D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.156065 -0.998601 0.010047 2 1 0 -0.198753 -1.489170 -0.896098 3 1 0 1.243187 -0.981593 0.041004 4 1 0 -0.238224 -1.507366 0.890349 5 6 0 -1.854410 0.434973 0.022171 6 1 0 -2.207373 -0.082864 0.914593 7 1 0 -2.207296 1.466779 0.020286 8 1 0 -2.212256 -0.079552 -0.869423 9 6 0 0.156172 1.141472 -1.225113 10 1 0 -0.238095 2.158227 -1.225322 11 1 0 1.243293 1.159741 -1.194814 12 1 0 -0.198589 0.602257 -2.103203 13 6 0 0.148145 1.145742 1.253814 14 1 0 -0.270078 0.603859 2.111793 15 1 0 -0.270310 2.159638 1.213953 16 8 0 1.533016 1.110381 1.192152 17 1 0 1.917506 1.554172 1.961059 18 7 0 -0.348268 0.427124 0.008698 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089794 0.000000 3 H 1.087696 1.793038 0.000000 4 H 1.090522 1.786975 1.786730 0.000000 5 C 2.469270 2.699397 3.406189 2.671792 0.000000 6 H 2.691211 3.048089 3.671135 2.430502 1.090483 7 H 3.415213 3.689395 4.230932 3.671483 1.090484 8 H 2.688320 2.458034 3.685464 3.005371 1.089830 9 C 2.470938 2.674790 2.700382 3.412780 2.469271 10 H 3.412780 3.662437 3.695436 4.232332 2.671763 11 H 2.700407 3.030752 2.472359 3.695438 3.406187 12 H 2.674762 2.414782 3.030664 3.662436 2.699434 13 C 2.478957 3.418365 2.682458 2.705618 2.456087 14 H 2.677091 3.665142 3.015261 2.439305 2.627765 15 H 3.406708 4.215594 3.678833 3.681394 2.627581 16 O 2.782296 3.757323 2.405306 3.175055 3.646873 17 H 3.664120 4.680153 3.251372 3.894433 4.386256 18 N 1.512298 2.124427 2.125619 2.128771 1.506223 6 7 8 9 10 6 H 0.000000 7 H 1.789183 0.000000 8 H 1.784025 1.784025 0.000000 9 C 3.415213 2.691249 2.688283 0.000000 10 H 3.671482 2.430513 3.005268 1.090521 0.000000 11 H 4.230929 3.671145 3.685451 1.087697 1.786733 12 H 3.689403 3.048197 2.458034 1.089794 1.786975 13 C 2.678247 2.678201 3.403083 2.478943 2.705627 14 H 2.378652 2.978564 3.623086 3.406708 3.681497 15 H 2.978362 2.378404 3.622924 2.677235 2.439488 16 O 3.935909 3.935762 4.437690 2.782056 3.174743 17 H 4.559562 4.559411 5.266462 3.663920 3.894165 18 N 2.130024 2.130024 2.121855 1.512297 2.128770 11 12 13 14 15 11 H 0.000000 12 H 1.793038 0.000000 13 C 2.682410 3.418357 0.000000 14 H 3.678716 4.215603 1.097578 0.000000 15 H 3.015452 3.665256 1.097578 1.796264 0.000000 16 O 2.404992 3.757129 1.386694 2.086493 2.086480 17 H 3.251104 4.679982 1.948756 2.389841 2.389832 18 N 2.125614 2.124430 1.520905 2.111956 2.111947 16 17 18 16 O 0.000000 17 H 0.967471 0.000000 18 N 2.325217 3.196198 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 0.414874 -0.874037 -1.235332 2 1 0 1.320752 -1.479213 -1.207069 3 1 0 -0.471882 -1.503913 -1.236037 4 1 0 0.421279 -0.231079 -2.116128 5 6 0 1.575085 0.921839 -0.000004 6 1 0 1.544985 1.544527 -0.894715 7 1 0 1.544731 1.544858 0.894468 8 1 0 2.482995 0.318989 0.000237 9 6 0 0.414583 -0.873656 1.235606 10 1 0 0.420846 -0.230426 2.116204 11 1 0 -0.472209 -1.503484 1.236322 12 1 0 1.320432 -1.478893 1.207713 13 6 0 -0.879696 0.841751 -0.000266 14 1 0 -0.832516 1.470623 -0.898582 15 1 0 -0.832529 1.471149 0.897682 16 8 0 -1.939074 -0.053033 0.000003 17 1 0 -2.782479 0.420959 -0.000144 18 7 0 0.385587 -0.002175 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5732972 2.7357432 2.7258267 Standard basis: 6-31G(d,p) (6D, 7F) There are 150 symmetry adapted cartesian basis functions of A symmetry. There are 150 symmetry adapted basis functions of A symmetry. 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 286.0215747830 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 150 RedAO= T EigKep= 4.61D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000557 0.000270 -0.000006 Ang= 0.07 deg. Keep R1 ints in memory in canonical form, NReq=65942971. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -289.393219047 A.U. after 6 cycles NFock= 6 Conv=0.60D-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 -0.000008530 0.000009350 -0.000002991 2 1 0.000003102 -0.000002706 0.000007060 3 1 -0.000003035 0.000004283 0.000000009 4 1 0.000002724 -0.000001810 -0.000003617 5 6 0.000007849 -0.000001628 -0.000002080 6 1 0.000003329 0.000001365 -0.000002861 7 1 0.000003453 -0.000003936 -0.000000920 8 1 -0.000000685 0.000001031 0.000002737 9 6 -0.000007119 -0.000007135 0.000003357 10 1 0.000003329 -0.000001708 -0.000003015 11 1 -0.000005758 -0.000001286 0.000002506 12 1 0.000001462 0.000007107 0.000001931 13 6 0.000016559 0.000003684 0.000000472 14 1 -0.000002405 -0.000001164 -0.000003999 15 1 -0.000002356 -0.000002428 -0.000002577 16 8 -0.000019109 -0.000006758 -0.000003749 17 1 0.000004672 0.000000538 0.000001995 18 7 0.000002518 0.000003200 0.000005742 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019109 RMS 0.000005231 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000014492 RMS 0.000004306 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= -5.35D-08 DEPred=-7.24D-08 R= 7.39D-01 Trust test= 7.39D-01 RLast= 4.66D-03 DXMaxT set to 5.05D-01 ITU= 0 0 1 1 1 1 1 0 Eigenvalues --- 0.00230 0.00230 0.00352 0.00583 0.01304 Eigenvalues --- 0.04492 0.04905 0.04919 0.05567 0.05761 Eigenvalues --- 0.05849 0.05875 0.05882 0.05934 0.06063 Eigenvalues --- 0.06214 0.09762 0.13354 0.14443 0.14714 Eigenvalues --- 0.15247 0.15910 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16163 0.16286 0.16674 0.17441 Eigenvalues --- 0.21459 0.27796 0.28606 0.28691 0.35167 Eigenvalues --- 0.36252 0.36778 0.37227 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37232 0.37257 0.37345 Eigenvalues --- 0.37482 0.42220 0.55110 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-3.37268854D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.76758 0.16651 0.06730 0.00226 -0.00365 Iteration 1 RMS(Cart)= 0.00011120 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05941 -0.00001 -0.00002 0.00001 -0.00001 2.05940 R2 2.05545 0.00000 -0.00001 0.00000 -0.00001 2.05544 R3 2.06079 0.00000 -0.00001 0.00000 -0.00001 2.06078 R4 2.85783 -0.00001 -0.00002 -0.00001 -0.00003 2.85780 R5 2.06071 0.00000 -0.00001 0.00000 -0.00001 2.06070 R6 2.06072 0.00000 -0.00001 0.00000 -0.00001 2.06070 R7 2.05948 0.00000 -0.00001 0.00001 -0.00001 2.05947 R8 2.84635 -0.00001 -0.00004 -0.00001 -0.00005 2.84630 R9 2.06079 0.00000 -0.00001 0.00000 -0.00001 2.06078 R10 2.05545 -0.00001 -0.00001 0.00000 -0.00001 2.05544 R11 2.05941 -0.00001 -0.00002 0.00001 -0.00001 2.05940 R12 2.85783 -0.00001 -0.00001 -0.00001 -0.00003 2.85780 R13 2.07412 0.00000 0.00000 0.00000 0.00000 2.07412 R14 2.07412 0.00000 0.00000 0.00000 0.00000 2.07412 R15 2.62047 -0.00001 -0.00006 0.00001 -0.00005 2.62042 R16 2.87409 -0.00001 -0.00002 0.00001 -0.00001 2.87408 R17 1.82826 0.00000 -0.00001 0.00002 0.00001 1.82826 A1 1.93490 0.00000 0.00001 -0.00001 0.00000 1.93490 A2 1.92141 -0.00001 -0.00001 -0.00002 -0.00002 1.92138 A3 1.89132 0.00001 0.00002 0.00003 0.00005 1.89137 A4 1.92377 0.00000 -0.00001 -0.00001 -0.00002 1.92376 A5 1.89504 -0.00001 -0.00002 -0.00002 -0.00004 1.89500 A6 1.89649 0.00001 0.00001 0.00003 0.00003 1.89653 A7 1.92409 0.00000 0.00001 0.00000 0.00001 1.92410 A8 1.91669 0.00000 0.00000 0.00000 0.00000 1.91669 A9 1.90552 0.00000 0.00000 -0.00001 -0.00001 1.90550 A10 1.91669 0.00000 0.00000 0.00000 0.00000 1.91669 A11 1.90551 0.00000 0.00000 -0.00001 -0.00001 1.90550 A12 1.89500 0.00000 0.00000 0.00003 0.00003 1.89503 A13 1.92377 0.00000 -0.00001 -0.00001 -0.00002 1.92376 A14 1.92141 0.00000 -0.00001 -0.00001 -0.00002 1.92138 A15 1.89649 0.00001 0.00001 0.00003 0.00003 1.89653 A16 1.93490 0.00000 0.00001 -0.00001 0.00000 1.93490 A17 1.89504 -0.00001 -0.00002 -0.00002 -0.00004 1.89500 A18 1.89132 0.00001 0.00002 0.00003 0.00005 1.89137 A19 1.91684 0.00000 -0.00007 0.00006 -0.00001 1.91684 A20 1.98527 0.00000 0.00004 -0.00001 0.00003 1.98530 A21 1.85700 0.00000 -0.00002 -0.00001 -0.00003 1.85697 A22 1.98525 0.00001 0.00006 -0.00001 0.00005 1.98530 A23 1.85699 0.00000 -0.00001 -0.00001 -0.00002 1.85697 A24 1.85200 -0.00001 0.00000 -0.00002 -0.00002 1.85198 A25 1.92822 0.00001 0.00006 0.00000 0.00006 1.92827 A26 1.91599 0.00000 0.00000 0.00000 0.00000 1.91599 A27 1.91220 0.00000 -0.00001 0.00001 0.00000 1.91220 A28 1.91332 0.00000 -0.00001 0.00000 -0.00002 1.91331 A29 1.91599 0.00000 0.00000 0.00000 0.00000 1.91599 A30 1.89293 0.00000 0.00002 0.00000 0.00002 1.89295 A31 1.91331 0.00000 0.00000 0.00000 0.00000 1.91330 D1 1.07816 0.00000 -0.00010 0.00000 -0.00010 1.07806 D2 -1.02711 0.00000 -0.00010 0.00000 -0.00009 -1.02720 D3 -3.12740 0.00000 -0.00008 0.00000 -0.00008 -3.12748 D4 -3.10204 0.00000 -0.00008 -0.00001 -0.00009 -3.10213 D5 1.07589 0.00000 -0.00008 -0.00001 -0.00009 1.07580 D6 -1.02441 0.00000 -0.00007 -0.00001 -0.00008 -1.02449 D7 -1.00944 0.00000 -0.00010 -0.00002 -0.00012 -1.00955 D8 -3.11470 0.00000 -0.00010 -0.00002 -0.00012 -3.11481 D9 1.06819 0.00000 -0.00009 -0.00001 -0.00010 1.06809 D10 1.03777 0.00000 0.00002 0.00002 0.00004 1.03781 D11 3.14074 0.00000 0.00001 0.00003 0.00004 3.14078 D12 -1.05235 0.00000 0.00002 0.00003 0.00005 -1.05230 D13 -3.14082 0.00000 0.00003 0.00001 0.00004 -3.14078 D14 -1.03785 0.00000 0.00002 0.00002 0.00004 -1.03781 D15 1.05225 0.00000 0.00003 0.00002 0.00005 1.05230 D16 -1.05152 0.00000 0.00002 0.00002 0.00004 -1.05148 D17 1.05144 0.00000 0.00002 0.00002 0.00004 1.05148 D18 3.14154 0.00000 0.00003 0.00002 0.00005 -3.14159 D19 3.11463 0.00000 0.00014 0.00002 0.00017 3.11480 D20 1.00937 0.00000 0.00015 0.00002 0.00017 1.00954 D21 -1.06824 0.00000 0.00012 0.00002 0.00014 -1.06810 D22 -1.07595 0.00000 0.00013 0.00001 0.00014 -1.07581 D23 3.10197 0.00000 0.00013 0.00001 0.00014 3.10212 D24 1.02436 0.00000 0.00011 0.00001 0.00012 1.02448 D25 1.02704 0.00000 0.00014 0.00001 0.00015 1.02719 D26 -1.07822 0.00000 0.00015 0.00001 0.00015 -1.07807 D27 3.12735 0.00000 0.00012 0.00000 0.00013 3.12747 D28 -1.10614 -0.00001 0.00001 -0.00003 -0.00002 -1.10616 D29 1.10615 0.00000 0.00000 0.00004 0.00003 1.10619 D30 3.14159 0.00000 0.00001 0.00000 0.00002 -3.14158 D31 -1.06994 0.00000 -0.00023 0.00003 -0.00020 -1.07014 D32 1.02185 0.00000 -0.00022 0.00003 -0.00020 1.02165 D33 3.11362 0.00000 -0.00021 0.00002 -0.00018 3.11344 D34 -3.11328 0.00000 -0.00014 -0.00003 -0.00017 -3.11344 D35 -1.02149 0.00000 -0.00013 -0.00003 -0.00016 -1.02166 D36 1.07028 0.00000 -0.00012 -0.00004 -0.00015 1.07013 D37 1.05000 0.00000 -0.00020 0.00000 -0.00020 1.04980 D38 -3.14140 0.00000 -0.00019 0.00000 -0.00019 3.14159 D39 -1.04962 0.00000 -0.00018 -0.00001 -0.00018 -1.04981 Item Value Threshold Converged? Maximum Force 0.000014 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.000382 0.000006 NO RMS Displacement 0.000111 0.000004 NO Predicted change in Energy=-4.870878D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.156099 -0.998549 0.010058 2 1 0 -0.198750 -1.489212 -0.896015 3 1 0 1.243216 -0.981452 0.040924 4 1 0 -0.238060 -1.507315 0.890412 5 6 0 -1.854400 0.434937 0.022161 6 1 0 -2.207332 -0.082866 0.914607 7 1 0 -2.207309 1.466729 0.020226 8 1 0 -2.212249 -0.079639 -0.869399 9 6 0 0.156131 1.141491 -1.225109 10 1 0 -0.238015 2.158289 -1.225272 11 1 0 1.243248 1.159650 -1.194845 12 1 0 -0.198709 0.602380 -2.103223 13 6 0 0.148126 1.145773 1.253800 14 1 0 -0.270253 0.603979 2.111760 15 1 0 -0.270227 2.159707 1.213838 16 8 0 1.532969 1.110208 1.192220 17 1 0 1.917531 1.553970 1.961111 18 7 0 -0.348283 0.427143 0.008695 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089787 0.000000 3 H 1.087690 1.793026 0.000000 4 H 1.090518 1.786951 1.786713 0.000000 5 C 2.469237 2.699366 3.406132 2.671845 0.000000 6 H 2.691187 3.048043 3.671111 2.430570 1.090478 7 H 3.415170 3.689362 4.230855 3.671525 1.090478 8 H 2.688291 2.458003 3.685402 3.005430 1.089827 9 C 2.470912 2.674854 2.700274 3.412769 2.469238 10 H 3.412768 3.662542 3.695304 4.232348 2.671840 11 H 2.700279 3.030698 2.472133 3.695305 3.406132 12 H 2.674849 2.414976 3.030683 3.662542 2.699371 13 C 2.478926 3.418358 2.682419 2.705562 2.456081 14 H 2.677130 3.665143 3.015384 2.439321 2.627645 15 H 3.406672 4.215590 3.678738 3.681397 2.627647 16 O 2.782109 3.757201 2.405094 3.174753 3.646820 17 H 3.663960 4.680039 3.251181 3.894154 4.386254 18 N 1.512283 2.124447 2.125570 2.128779 1.506197 6 7 8 9 10 6 H 0.000000 7 H 1.789179 0.000000 8 H 1.784015 1.784015 0.000000 9 C 3.415170 2.691186 2.688292 0.000000 10 H 3.671521 2.430564 3.005423 1.090518 0.000000 11 H 4.230855 3.671108 3.685405 1.087690 1.786713 12 H 3.689366 3.048049 2.458010 1.089787 1.786951 13 C 2.678206 2.678207 3.403083 2.478925 2.705567 14 H 2.378487 2.978428 3.622980 3.406672 3.681399 15 H 2.978430 2.378490 3.622981 2.677126 2.439323 16 O 3.935777 3.935778 4.437641 2.782111 3.174764 17 H 4.559484 4.559490 5.266454 3.663969 3.894177 18 N 2.129987 2.129987 2.121849 1.512283 2.128779 11 12 13 14 15 11 H 0.000000 12 H 1.793026 0.000000 13 C 2.682414 3.418358 0.000000 14 H 3.678735 4.215590 1.097578 0.000000 15 H 3.015372 3.665143 1.097578 1.796261 0.000000 16 O 2.405091 3.757198 1.386667 2.086488 2.086488 17 H 3.251185 4.680043 1.948770 2.389891 2.389899 18 N 2.125570 2.124448 1.520900 2.111928 2.111928 16 17 18 16 O 0.000000 17 H 0.967474 0.000000 18 N 2.325171 3.196182 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 0.414703 -0.873828 -1.235460 2 1 0 1.320595 -1.478984 -1.207498 3 1 0 -0.472033 -1.503723 -1.236069 4 1 0 0.420901 -0.230765 -2.116175 5 6 0 1.575090 0.921798 0.000002 6 1 0 1.544865 1.544648 -0.894585 7 1 0 1.544868 1.544640 0.894594 8 1 0 2.482997 0.318948 -0.000003 9 6 0 0.414706 -0.873837 1.235452 10 1 0 0.420918 -0.230781 2.116173 11 1 0 -0.472035 -1.503726 1.236064 12 1 0 1.320592 -1.479002 1.207478 13 6 0 -0.879687 0.841764 0.000005 14 1 0 -0.832476 1.470905 -0.898121 15 1 0 -0.832475 1.470894 0.898140 16 8 0 -1.939028 -0.053022 0.000001 17 1 0 -2.782471 0.420909 -0.000007 18 7 0 0.385587 -0.002167 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5734015 2.7358109 2.7259074 Standard basis: 6-31G(d,p) (6D, 7F) There are 150 symmetry adapted cartesian basis functions of A symmetry. There are 150 symmetry adapted basis functions of A symmetry. 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 286.0246513434 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 150 RedAO= T EigKep= 4.61D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000082 -0.000037 0.000004 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=65942971. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -289.393219052 A.U. after 5 cycles NFock= 5 Conv=0.51D-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 0.000000305 0.000003403 -0.000001116 2 1 -0.000000206 0.000000086 0.000000645 3 1 0.000000023 -0.000000723 0.000000102 4 1 -0.000000101 -0.000000129 -0.000000060 5 6 0.000000386 0.000000800 0.000001195 6 1 -0.000000372 0.000000100 -0.000000180 7 1 -0.000000331 -0.000000268 0.000000063 8 1 0.000000310 0.000000278 0.000000506 9 6 0.000000201 -0.000002840 0.000002302 10 1 -0.000000020 0.000000063 -0.000000113 11 1 0.000000033 0.000000472 -0.000000557 12 1 -0.000000243 0.000000539 0.000000436 13 6 -0.000000866 0.000000810 0.000001403 14 1 0.000000514 -0.000000077 -0.000000782 15 1 0.000000481 -0.000000628 -0.000000437 16 8 0.000000231 -0.000000358 -0.000000636 17 1 0.000000206 0.000000038 0.000000063 18 7 -0.000000553 -0.000001566 -0.000002832 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003403 RMS 0.000000942 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002494 RMS 0.000000500 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 DE= -4.87D-09 DEPred=-4.87D-09 R= 1.00D+00 Trust test= 1.00D+00 RLast= 7.94D-04 DXMaxT set to 5.05D-01 ITU= 0 0 0 1 1 1 1 1 0 Eigenvalues --- 0.00230 0.00230 0.00353 0.00584 0.01304 Eigenvalues --- 0.04501 0.04905 0.04982 0.05531 0.05771 Eigenvalues --- 0.05849 0.05875 0.05881 0.05974 0.06030 Eigenvalues --- 0.06215 0.09526 0.13354 0.14455 0.14712 Eigenvalues --- 0.15243 0.15916 0.15971 0.16000 0.16000 Eigenvalues --- 0.16000 0.16197 0.16286 0.17059 0.17684 Eigenvalues --- 0.21461 0.27573 0.28606 0.28962 0.34505 Eigenvalues --- 0.36210 0.36754 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37244 0.37291 0.37346 Eigenvalues --- 0.37505 0.43017 0.55124 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-4.82755515D-11. DidBck=F Rises=F RFO-DIIS coefs: 0.99907 -0.00042 0.00136 0.00085 -0.00086 Iteration 1 RMS(Cart)= 0.00000498 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05940 0.00000 0.00000 0.00000 0.00000 2.05940 R2 2.05544 0.00000 0.00000 0.00000 0.00000 2.05544 R3 2.06078 0.00000 0.00000 0.00000 0.00000 2.06078 R4 2.85780 0.00000 0.00000 -0.00001 -0.00001 2.85779 R5 2.06070 0.00000 0.00000 0.00000 0.00000 2.06070 R6 2.06070 0.00000 0.00000 0.00000 0.00000 2.06070 R7 2.05947 0.00000 0.00000 0.00000 0.00000 2.05947 R8 2.84630 0.00000 0.00000 0.00000 0.00000 2.84630 R9 2.06078 0.00000 0.00000 0.00000 0.00000 2.06078 R10 2.05544 0.00000 0.00000 0.00000 0.00000 2.05544 R11 2.05940 0.00000 0.00000 0.00000 0.00000 2.05940 R12 2.85780 0.00000 0.00000 -0.00001 -0.00001 2.85779 R13 2.07412 0.00000 0.00000 0.00000 0.00000 2.07412 R14 2.07412 0.00000 0.00000 0.00000 0.00000 2.07412 R15 2.62042 0.00000 0.00000 0.00000 0.00000 2.62042 R16 2.87408 0.00000 0.00000 0.00000 0.00000 2.87409 R17 1.82826 0.00000 0.00000 0.00000 0.00000 1.82826 A1 1.93490 0.00000 0.00000 0.00000 0.00000 1.93490 A2 1.92138 0.00000 0.00000 0.00000 0.00000 1.92138 A3 1.89137 0.00000 0.00000 0.00000 0.00000 1.89137 A4 1.92376 0.00000 0.00000 0.00000 0.00000 1.92375 A5 1.89500 0.00000 0.00000 0.00001 0.00001 1.89501 A6 1.89653 0.00000 0.00000 0.00000 0.00000 1.89653 A7 1.92410 0.00000 0.00000 0.00000 0.00000 1.92410 A8 1.91669 0.00000 0.00000 0.00000 0.00000 1.91669 A9 1.90550 0.00000 0.00000 0.00000 0.00000 1.90551 A10 1.91669 0.00000 0.00000 0.00000 0.00000 1.91669 A11 1.90550 0.00000 0.00000 0.00000 0.00000 1.90551 A12 1.89503 0.00000 0.00000 0.00000 0.00000 1.89502 A13 1.92376 0.00000 0.00000 0.00000 0.00000 1.92375 A14 1.92138 0.00000 0.00000 0.00000 0.00000 1.92138 A15 1.89653 0.00000 0.00000 0.00000 0.00000 1.89653 A16 1.93490 0.00000 0.00000 0.00000 0.00000 1.93490 A17 1.89500 0.00000 0.00000 0.00001 0.00001 1.89501 A18 1.89137 0.00000 0.00000 0.00000 0.00000 1.89137 A19 1.91684 0.00000 0.00000 0.00001 0.00000 1.91684 A20 1.98530 0.00000 0.00000 0.00000 0.00000 1.98530 A21 1.85697 0.00000 0.00000 0.00000 0.00000 1.85696 A22 1.98530 0.00000 0.00000 0.00000 0.00000 1.98530 A23 1.85697 0.00000 0.00000 0.00000 0.00000 1.85696 A24 1.85198 0.00000 0.00000 0.00000 0.00000 1.85197 A25 1.92827 0.00000 0.00000 0.00000 0.00000 1.92827 A26 1.91599 0.00000 0.00000 0.00000 0.00000 1.91599 A27 1.91220 0.00000 0.00000 0.00000 0.00000 1.91219 A28 1.91331 0.00000 0.00000 0.00000 0.00000 1.91330 A29 1.91599 0.00000 0.00000 0.00000 0.00000 1.91599 A30 1.89295 0.00000 0.00000 0.00000 0.00000 1.89295 A31 1.91330 0.00000 0.00000 0.00000 0.00000 1.91330 D1 1.07806 0.00000 -0.00001 0.00001 0.00000 1.07806 D2 -1.02720 0.00000 -0.00001 0.00000 0.00000 -1.02720 D3 -3.12748 0.00000 -0.00001 0.00001 0.00000 -3.12748 D4 -3.10213 0.00000 -0.00001 0.00001 0.00001 -3.10212 D5 1.07580 0.00000 -0.00001 0.00001 0.00000 1.07580 D6 -1.02449 0.00000 -0.00001 0.00001 0.00001 -1.02448 D7 -1.00955 0.00000 -0.00001 0.00001 0.00001 -1.00955 D8 -3.11481 0.00000 -0.00001 0.00001 0.00000 -3.11481 D9 1.06809 0.00000 -0.00001 0.00001 0.00001 1.06809 D10 1.03781 0.00000 0.00000 -0.00001 -0.00001 1.03781 D11 3.14078 0.00000 0.00000 -0.00001 -0.00001 3.14077 D12 -1.05230 0.00000 0.00000 -0.00001 -0.00001 -1.05230 D13 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D14 -1.03781 0.00000 0.00000 0.00000 0.00000 -1.03781 D15 1.05230 0.00000 0.00000 0.00000 0.00000 1.05230 D16 -1.05148 0.00000 0.00000 0.00000 0.00000 -1.05149 D17 1.05148 0.00000 0.00000 0.00000 0.00000 1.05148 D18 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.11480 0.00000 0.00001 0.00000 0.00001 3.11481 D20 1.00954 0.00000 0.00001 0.00000 0.00001 1.00955 D21 -1.06810 0.00000 0.00001 0.00000 0.00001 -1.06809 D22 -1.07581 0.00000 0.00001 0.00000 0.00001 -1.07580 D23 3.10212 0.00000 0.00001 0.00000 0.00001 3.10212 D24 1.02448 0.00000 0.00001 0.00000 0.00001 1.02448 D25 1.02719 0.00000 0.00001 0.00001 0.00002 1.02721 D26 -1.07807 0.00000 0.00001 0.00000 0.00001 -1.07806 D27 3.12747 0.00000 0.00001 0.00000 0.00001 3.12748 D28 -1.10616 0.00000 0.00000 0.00000 0.00000 -1.10616 D29 1.10619 0.00000 0.00000 0.00000 0.00000 1.10619 D30 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D31 -1.07014 0.00000 0.00000 0.00000 0.00000 -1.07014 D32 1.02165 0.00000 0.00000 0.00000 0.00000 1.02165 D33 3.11344 0.00000 0.00000 0.00001 0.00001 3.11345 D34 -3.11344 0.00000 0.00000 0.00000 0.00000 -3.11345 D35 -1.02166 0.00000 0.00000 0.00000 0.00000 -1.02166 D36 1.07013 0.00000 0.00000 0.00000 0.00000 1.07014 D37 1.04980 0.00000 0.00000 0.00000 0.00000 1.04980 D38 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D39 -1.04981 0.00000 0.00000 0.00000 0.00000 -1.04980 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000018 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-6.003195D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.156101 -0.998543 0.010057 2 1 0 -0.198746 -1.489208 -0.896015 3 1 0 1.243218 -0.981450 0.040927 4 1 0 -0.238061 -1.507311 0.890409 5 6 0 -1.854401 0.434938 0.022163 6 1 0 -2.207336 -0.082869 0.914605 7 1 0 -2.207313 1.466728 0.020229 8 1 0 -2.212247 -0.079636 -0.869398 9 6 0 0.156132 1.141486 -1.225105 10 1 0 -0.238006 2.158286 -1.225266 11 1 0 1.243250 1.159641 -1.194849 12 1 0 -0.198716 0.602382 -2.103219 13 6 0 0.148126 1.145774 1.253800 14 1 0 -0.270253 0.603976 2.111757 15 1 0 -0.270229 2.159705 1.213834 16 8 0 1.532967 1.110209 1.192218 17 1 0 1.917531 1.553971 1.961109 18 7 0 -0.348285 0.427142 0.008694 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089786 0.000000 3 H 1.087690 1.793025 0.000000 4 H 1.090518 1.786948 1.786711 0.000000 5 C 2.469237 2.699366 3.406134 2.671841 0.000000 6 H 2.691189 3.048043 3.671115 2.430569 1.090477 7 H 3.415170 3.689363 4.230859 3.671522 1.090477 8 H 2.688289 2.458004 3.685404 3.005426 1.089826 9 C 2.470900 2.674843 2.700269 3.412757 2.469237 10 H 3.412757 3.662535 3.695296 4.232338 2.671842 11 H 2.700268 3.030685 2.472127 3.695296 3.406134 12 H 2.674844 2.414972 3.030687 3.662535 2.699366 13 C 2.478922 3.418355 2.682418 2.705559 2.456080 14 H 2.677123 3.665136 3.015379 2.439316 2.627641 15 H 3.406665 4.215583 3.678735 3.681392 2.627642 16 O 2.782104 3.757195 2.405091 3.174751 3.646818 17 H 3.663955 4.680034 3.251178 3.894152 4.386253 18 N 1.512278 2.124443 2.125571 2.128774 1.506196 6 7 8 9 10 6 H 0.000000 7 H 1.789178 0.000000 8 H 1.784013 1.784013 0.000000 9 C 3.415170 2.691192 2.688287 0.000000 10 H 3.671524 2.430572 3.005423 1.090518 0.000000 11 H 4.230859 3.671117 3.685401 1.087690 1.786711 12 H 3.689361 3.048047 2.458001 1.089786 1.786948 13 C 2.678211 2.678208 3.403080 2.478922 2.705558 14 H 2.378490 2.978427 3.622975 3.406665 3.681391 15 H 2.978432 2.378488 3.622974 2.677122 2.439314 16 O 3.935781 3.935780 4.437637 2.782105 3.174751 17 H 4.559489 4.559492 5.266451 3.663964 3.894165 18 N 2.129990 2.129990 2.121845 1.512278 2.128774 11 12 13 14 15 11 H 0.000000 12 H 1.793025 0.000000 13 C 2.682419 3.418355 0.000000 14 H 3.678736 4.215583 1.097577 0.000000 15 H 3.015378 3.665135 1.097577 1.796262 0.000000 16 O 2.405092 3.757196 1.386667 2.086487 2.086487 17 H 3.251188 4.680041 1.948771 2.389893 2.389902 18 N 2.125571 2.124443 1.520902 2.111926 2.111926 16 17 18 16 O 0.000000 17 H 0.967474 0.000000 18 N 2.325171 3.196183 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 0.414699 -0.873821 -1.235459 2 1 0 1.320588 -1.478980 -1.207502 3 1 0 -0.472039 -1.503714 -1.236078 4 1 0 0.420903 -0.230754 -2.116171 5 6 0 1.575091 0.921796 0.000008 6 1 0 1.544874 1.544650 -0.894576 7 1 0 1.544873 1.544636 0.894602 8 1 0 2.482995 0.318942 0.000004 9 6 0 0.414702 -0.873846 1.235441 10 1 0 0.420906 -0.230797 2.116166 11 1 0 -0.472036 -1.503740 1.236049 12 1 0 1.320591 -1.479004 1.207470 13 6 0 -0.879684 0.841767 0.000010 14 1 0 -0.832470 1.470908 -0.898114 15 1 0 -0.832469 1.470889 0.898148 16 8 0 -1.939026 -0.053018 0.000001 17 1 0 -2.782469 0.420913 -0.000005 18 7 0 0.385588 -0.002168 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5734165 2.7358197 2.7259091 Standard basis: 6-31G(d,p) (6D, 7F) There are 150 symmetry adapted cartesian basis functions of A symmetry. There are 150 symmetry adapted basis functions of A symmetry. 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 286.0249413485 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 150 RedAO= T EigKep= 4.61D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000003 0.000000 0.000001 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=65942971. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -289.393219052 A.U. after 3 cycles NFock= 3 Conv=0.76D-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 -0.000000379 0.000000589 -0.000000122 2 1 -0.000000207 -0.000000178 0.000000027 3 1 -0.000000089 -0.000000101 -0.000000044 4 1 0.000000020 -0.000000361 0.000000106 5 6 -0.000000028 0.000000094 0.000000153 6 1 0.000000116 0.000000056 0.000000175 7 1 0.000000116 0.000000142 0.000000115 8 1 -0.000000182 0.000000033 0.000000090 9 6 -0.000000389 -0.000000457 0.000000490 10 1 0.000000030 0.000000297 -0.000000259 11 1 -0.000000066 0.000000066 -0.000000110 12 1 -0.000000198 0.000000107 -0.000000127 13 6 -0.000000607 0.000000138 0.000000318 14 1 0.000000308 0.000000032 0.000000005 15 1 0.000000326 -0.000000019 0.000000016 16 8 0.000000481 -0.000000084 -0.000000244 17 1 0.000000053 -0.000000078 -0.000000120 18 7 0.000000695 -0.000000277 -0.000000469 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000695 RMS 0.000000256 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000405 RMS 0.000000116 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 DE= -4.48D-11 DEPred=-6.00D-11 R= 7.46D-01 Trust test= 7.46D-01 RLast= 4.39D-05 DXMaxT set to 5.05D-01 ITU= 0 0 0 0 1 1 1 1 1 0 Eigenvalues --- 0.00229 0.00233 0.00351 0.00584 0.01303 Eigenvalues --- 0.04447 0.04906 0.05205 0.05534 0.05787 Eigenvalues --- 0.05846 0.05855 0.05882 0.05915 0.06001 Eigenvalues --- 0.06216 0.09631 0.13353 0.13980 0.14713 Eigenvalues --- 0.15219 0.15371 0.15998 0.16000 0.16000 Eigenvalues --- 0.16017 0.16201 0.16284 0.16700 0.18901 Eigenvalues --- 0.21240 0.27681 0.28607 0.28786 0.34506 Eigenvalues --- 0.36219 0.36849 0.37177 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37247 0.37334 0.37353 Eigenvalues --- 0.37550 0.43073 0.55164 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-2.90008782D-12. DidBck=F Rises=F RFO-DIIS coefs: 0.99913 0.02417 -0.01596 -0.00506 -0.00229 Iteration 1 RMS(Cart)= 0.00000185 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05940 0.00000 0.00000 0.00000 0.00000 2.05940 R2 2.05544 0.00000 0.00000 0.00000 0.00000 2.05544 R3 2.06078 0.00000 0.00000 0.00000 0.00000 2.06078 R4 2.85779 0.00000 0.00000 0.00000 0.00000 2.85779 R5 2.06070 0.00000 0.00000 0.00000 0.00000 2.06070 R6 2.06070 0.00000 0.00000 0.00000 0.00000 2.06070 R7 2.05947 0.00000 0.00000 0.00000 0.00000 2.05947 R8 2.84630 0.00000 0.00000 0.00000 0.00000 2.84630 R9 2.06078 0.00000 0.00000 0.00000 0.00000 2.06078 R10 2.05544 0.00000 0.00000 0.00000 0.00000 2.05544 R11 2.05940 0.00000 0.00000 0.00000 0.00000 2.05940 R12 2.85779 0.00000 0.00000 0.00000 0.00000 2.85779 R13 2.07412 0.00000 0.00000 0.00000 0.00000 2.07412 R14 2.07412 0.00000 0.00000 0.00000 0.00000 2.07412 R15 2.62042 0.00000 0.00000 0.00000 0.00000 2.62042 R16 2.87409 0.00000 0.00000 0.00000 0.00000 2.87409 R17 1.82826 0.00000 0.00000 0.00000 0.00000 1.82826 A1 1.93490 0.00000 0.00000 0.00000 0.00000 1.93490 A2 1.92138 0.00000 0.00000 0.00000 0.00000 1.92138 A3 1.89137 0.00000 0.00000 0.00000 0.00000 1.89137 A4 1.92375 0.00000 0.00000 0.00000 0.00000 1.92375 A5 1.89501 0.00000 0.00000 0.00000 0.00000 1.89501 A6 1.89653 0.00000 0.00000 0.00000 0.00000 1.89653 A7 1.92410 0.00000 0.00000 0.00000 0.00000 1.92410 A8 1.91669 0.00000 0.00000 0.00000 0.00000 1.91669 A9 1.90551 0.00000 0.00000 0.00000 0.00000 1.90551 A10 1.91669 0.00000 0.00000 0.00000 0.00000 1.91669 A11 1.90551 0.00000 0.00000 0.00000 0.00000 1.90551 A12 1.89502 0.00000 0.00000 0.00000 0.00000 1.89502 A13 1.92375 0.00000 0.00000 0.00000 0.00000 1.92375 A14 1.92138 0.00000 0.00000 0.00000 0.00000 1.92138 A15 1.89653 0.00000 0.00000 0.00000 0.00000 1.89653 A16 1.93490 0.00000 0.00000 0.00000 0.00000 1.93490 A17 1.89501 0.00000 0.00000 0.00000 0.00000 1.89501 A18 1.89137 0.00000 0.00000 0.00000 0.00000 1.89137 A19 1.91684 0.00000 0.00000 0.00000 0.00000 1.91684 A20 1.98530 0.00000 0.00000 0.00000 0.00000 1.98530 A21 1.85696 0.00000 0.00000 0.00000 0.00000 1.85696 A22 1.98530 0.00000 0.00000 0.00000 0.00000 1.98530 A23 1.85696 0.00000 0.00000 0.00000 0.00000 1.85696 A24 1.85197 0.00000 0.00000 0.00000 0.00000 1.85197 A25 1.92827 0.00000 0.00000 0.00000 0.00000 1.92827 A26 1.91599 0.00000 0.00000 0.00000 0.00000 1.91599 A27 1.91219 0.00000 0.00000 0.00000 0.00000 1.91219 A28 1.91330 0.00000 0.00000 0.00000 0.00000 1.91330 A29 1.91599 0.00000 0.00000 0.00000 0.00000 1.91599 A30 1.89295 0.00000 0.00000 0.00000 0.00000 1.89295 A31 1.91330 0.00000 0.00000 0.00000 0.00000 1.91330 D1 1.07806 0.00000 0.00000 0.00000 0.00000 1.07806 D2 -1.02720 0.00000 0.00000 0.00000 0.00000 -1.02721 D3 -3.12748 0.00000 0.00000 -0.00001 0.00000 -3.12749 D4 -3.10212 0.00000 0.00000 0.00000 0.00000 -3.10212 D5 1.07580 0.00000 0.00000 0.00000 0.00000 1.07580 D6 -1.02448 0.00000 0.00000 0.00000 0.00000 -1.02448 D7 -1.00955 0.00000 0.00000 0.00000 0.00000 -1.00955 D8 -3.11481 0.00000 0.00000 0.00000 0.00000 -3.11481 D9 1.06809 0.00000 0.00000 -0.00001 0.00000 1.06809 D10 1.03781 0.00000 0.00000 0.00000 0.00000 1.03781 D11 3.14077 0.00000 0.00000 0.00000 0.00000 3.14078 D12 -1.05230 0.00000 0.00000 0.00000 0.00000 -1.05230 D13 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D14 -1.03781 0.00000 0.00000 0.00000 0.00000 -1.03781 D15 1.05230 0.00000 0.00000 0.00000 0.00000 1.05230 D16 -1.05149 0.00000 0.00000 0.00000 0.00000 -1.05148 D17 1.05148 0.00000 0.00000 0.00000 0.00000 1.05148 D18 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D19 3.11481 0.00000 0.00000 0.00000 0.00000 3.11481 D20 1.00955 0.00000 0.00000 0.00000 0.00000 1.00955 D21 -1.06809 0.00000 0.00000 0.00000 0.00000 -1.06809 D22 -1.07580 0.00000 0.00000 0.00000 0.00000 -1.07580 D23 3.10212 0.00000 0.00000 0.00000 0.00000 3.10212 D24 1.02448 0.00000 0.00000 0.00000 0.00000 1.02448 D25 1.02721 0.00000 0.00000 0.00000 0.00000 1.02720 D26 -1.07806 0.00000 0.00000 0.00000 0.00000 -1.07806 D27 3.12748 0.00000 0.00000 0.00000 0.00000 3.12749 D28 -1.10616 0.00000 0.00000 0.00000 0.00000 -1.10616 D29 1.10619 0.00000 0.00000 0.00000 0.00000 1.10619 D30 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D31 -1.07014 0.00000 0.00000 0.00000 0.00000 -1.07013 D32 1.02165 0.00000 0.00000 0.00000 0.00000 1.02166 D33 3.11345 0.00000 0.00000 0.00000 0.00000 3.11345 D34 -3.11345 0.00000 0.00000 0.00000 0.00000 -3.11345 D35 -1.02166 0.00000 0.00000 0.00000 0.00000 -1.02166 D36 1.07014 0.00000 0.00000 0.00000 0.00000 1.07013 D37 1.04980 0.00000 0.00000 0.00000 0.00000 1.04980 D38 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D39 -1.04980 0.00000 0.00000 0.00000 0.00000 -1.04980 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000006 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-4.107278D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.156100 -0.998543 0.010056 2 1 0 -0.198748 -1.489209 -0.896014 3 1 0 1.243218 -0.981451 0.040925 4 1 0 -0.238059 -1.507313 0.890409 5 6 0 -1.854400 0.434938 0.022163 6 1 0 -2.207334 -0.082866 0.914607 7 1 0 -2.207311 1.466728 0.020226 8 1 0 -2.212247 -0.079638 -0.869397 9 6 0 0.156132 1.141486 -1.225105 10 1 0 -0.238005 2.158287 -1.225267 11 1 0 1.243250 1.159642 -1.194849 12 1 0 -0.198716 0.602383 -2.103220 13 6 0 0.148125 1.145773 1.253800 14 1 0 -0.270252 0.603975 2.111757 15 1 0 -0.270230 2.159705 1.213835 16 8 0 1.532967 1.110210 1.192218 17 1 0 1.917529 1.553973 1.961110 18 7 0 -0.348284 0.427142 0.008694 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089786 0.000000 3 H 1.087690 1.793025 0.000000 4 H 1.090518 1.786947 1.786711 0.000000 5 C 2.469236 2.699366 3.406134 2.671843 0.000000 6 H 2.691189 3.048044 3.671115 2.430572 1.090477 7 H 3.415169 3.689361 4.230858 3.671524 1.090477 8 H 2.688288 2.458002 3.685402 3.005426 1.089827 9 C 2.470900 2.674845 2.700268 3.412758 2.469236 10 H 3.412758 3.662537 3.695297 4.232341 2.671843 11 H 2.700269 3.030688 2.472128 3.695298 3.406134 12 H 2.674845 2.414975 3.030687 3.662537 2.699366 13 C 2.478922 3.418356 2.682420 2.705560 2.456078 14 H 2.677123 3.665136 3.015379 2.439316 2.627642 15 H 3.406666 4.215584 3.678737 3.681393 2.627641 16 O 2.782106 3.757198 2.405094 3.174752 3.646817 17 H 3.663957 4.680037 3.251181 3.894153 4.386251 18 N 1.512277 2.124443 2.125571 2.128776 1.506196 6 7 8 9 10 6 H 0.000000 7 H 1.789178 0.000000 8 H 1.784013 1.784013 0.000000 9 C 3.415169 2.691189 2.688288 0.000000 10 H 3.671524 2.430570 3.005426 1.090518 0.000000 11 H 4.230858 3.671114 3.685403 1.087690 1.786711 12 H 3.689362 3.048043 2.458003 1.089786 1.786947 13 C 2.678207 2.678208 3.403080 2.478922 2.705560 14 H 2.378488 2.978430 3.622975 3.406666 3.681394 15 H 2.978428 2.378488 3.622974 2.677122 2.439316 16 O 3.935779 3.935779 4.437637 2.782104 3.174751 17 H 4.559485 4.559490 5.266450 3.663964 3.894166 18 N 2.129989 2.129989 2.121845 1.512277 2.128776 11 12 13 14 15 11 H 0.000000 12 H 1.793025 0.000000 13 C 2.682420 3.418355 0.000000 14 H 3.678736 4.215584 1.097577 0.000000 15 H 3.015379 3.665135 1.097577 1.796263 0.000000 16 O 2.405093 3.757197 1.386667 2.086487 2.086487 17 H 3.251189 4.680042 1.948770 2.389891 2.389900 18 N 2.125571 2.124443 1.520902 2.111927 2.111926 16 17 18 16 O 0.000000 17 H 0.967474 0.000000 18 N 2.325171 3.196183 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 0.414701 -0.873825 -1.235456 2 1 0 1.320592 -1.478982 -1.207498 3 1 0 -0.472035 -1.503721 -1.236073 4 1 0 0.420903 -0.230763 -2.116172 5 6 0 1.575089 0.921798 0.000005 6 1 0 1.544870 1.544650 -0.894579 7 1 0 1.544871 1.544638 0.894599 8 1 0 2.482994 0.318946 0.000001 9 6 0 0.414702 -0.873841 1.235444 10 1 0 0.420906 -0.230789 2.116169 11 1 0 -0.472035 -1.503736 1.236055 12 1 0 1.320592 -1.478998 1.207477 13 6 0 -0.879685 0.841766 0.000006 14 1 0 -0.832472 1.470903 -0.898122 15 1 0 -0.832470 1.470892 0.898141 16 8 0 -1.939027 -0.053019 0.000001 17 1 0 -2.782469 0.420913 -0.000007 18 7 0 0.385588 -0.002169 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5734157 2.7358196 2.7259093 Standard basis: 6-31G(d,p) (6D, 7F) There are 150 symmetry adapted cartesian basis functions of A symmetry. There are 150 symmetry adapted basis functions of A symmetry. 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 286.0249364562 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 150 RedAO= T EigKep= 4.61D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000002 0.000000 -0.000001 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=65942971. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -289.393219052 A.U. after 2 cycles NFock= 2 Conv=0.47D-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 -0.000000083 0.000000060 -0.000000060 2 1 -0.000000173 -0.000000024 -0.000000036 3 1 -0.000000055 -0.000000060 -0.000000087 4 1 -0.000000038 -0.000000013 0.000000034 5 6 -0.000000177 0.000000074 0.000000110 6 1 0.000000057 0.000000074 0.000000138 7 1 0.000000057 0.000000077 0.000000149 8 1 -0.000000144 0.000000074 0.000000119 9 6 -0.000000101 -0.000000085 0.000000020 10 1 -0.000000029 0.000000036 0.000000006 11 1 -0.000000051 -0.000000056 -0.000000097 12 1 -0.000000179 -0.000000016 -0.000000048 13 6 0.000000019 -0.000000045 -0.000000079 14 1 0.000000154 0.000000013 0.000000008 15 1 0.000000143 0.000000003 0.000000009 16 8 0.000000236 -0.000000038 -0.000000082 17 1 0.000000225 -0.000000107 -0.000000167 18 7 0.000000140 0.000000034 0.000000064 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000236 RMS 0.000000097 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000168 RMS 0.000000032 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 DE= -1.75D-11 DEPred=-4.11D-12 R= 4.26D+00 Trust test= 4.26D+00 RLast= 1.54D-05 DXMaxT set to 5.05D-01 ITU= 0 0 0 0 0 1 1 1 1 1 0 Eigenvalues --- 0.00229 0.00242 0.00353 0.00583 0.01301 Eigenvalues --- 0.04590 0.04906 0.05255 0.05536 0.05728 Eigenvalues --- 0.05832 0.05853 0.05884 0.05896 0.06008 Eigenvalues --- 0.06218 0.09595 0.13352 0.13856 0.14712 Eigenvalues --- 0.15006 0.15399 0.15996 0.16000 0.16001 Eigenvalues --- 0.16028 0.16201 0.16291 0.16682 0.18375 Eigenvalues --- 0.21484 0.27735 0.28602 0.29027 0.34782 Eigenvalues --- 0.36168 0.36690 0.37056 0.37230 0.37230 Eigenvalues --- 0.37230 0.37233 0.37249 0.37340 0.37357 Eigenvalues --- 0.37614 0.42856 0.55271 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-1.78684575D-13. DidBck=F Rises=F RFO-DIIS coefs: 0.97313 0.02859 -0.00185 0.00036 -0.00023 Iteration 1 RMS(Cart)= 0.00000083 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05940 0.00000 0.00000 0.00000 0.00000 2.05940 R2 2.05544 0.00000 0.00000 0.00000 0.00000 2.05544 R3 2.06078 0.00000 0.00000 0.00000 0.00000 2.06078 R4 2.85779 0.00000 0.00000 0.00000 0.00000 2.85779 R5 2.06070 0.00000 0.00000 0.00000 0.00000 2.06070 R6 2.06070 0.00000 0.00000 0.00000 0.00000 2.06070 R7 2.05947 0.00000 0.00000 0.00000 0.00000 2.05947 R8 2.84630 0.00000 0.00000 0.00000 0.00000 2.84630 R9 2.06078 0.00000 0.00000 0.00000 0.00000 2.06078 R10 2.05544 0.00000 0.00000 0.00000 0.00000 2.05544 R11 2.05940 0.00000 0.00000 0.00000 0.00000 2.05940 R12 2.85779 0.00000 0.00000 0.00000 0.00000 2.85779 R13 2.07412 0.00000 0.00000 0.00000 0.00000 2.07412 R14 2.07412 0.00000 0.00000 0.00000 0.00000 2.07412 R15 2.62042 0.00000 0.00000 0.00000 0.00000 2.62042 R16 2.87409 0.00000 0.00000 0.00000 0.00000 2.87409 R17 1.82826 0.00000 0.00000 0.00000 0.00000 1.82826 A1 1.93490 0.00000 0.00000 0.00000 0.00000 1.93490 A2 1.92138 0.00000 0.00000 0.00000 0.00000 1.92138 A3 1.89137 0.00000 0.00000 0.00000 0.00000 1.89137 A4 1.92375 0.00000 0.00000 0.00000 0.00000 1.92375 A5 1.89501 0.00000 0.00000 0.00000 0.00000 1.89501 A6 1.89653 0.00000 0.00000 0.00000 0.00000 1.89653 A7 1.92410 0.00000 0.00000 0.00000 0.00000 1.92410 A8 1.91669 0.00000 0.00000 0.00000 0.00000 1.91669 A9 1.90551 0.00000 0.00000 0.00000 0.00000 1.90551 A10 1.91669 0.00000 0.00000 0.00000 0.00000 1.91669 A11 1.90551 0.00000 0.00000 0.00000 0.00000 1.90551 A12 1.89502 0.00000 0.00000 0.00000 0.00000 1.89502 A13 1.92375 0.00000 0.00000 0.00000 0.00000 1.92375 A14 1.92138 0.00000 0.00000 0.00000 0.00000 1.92138 A15 1.89653 0.00000 0.00000 0.00000 0.00000 1.89653 A16 1.93490 0.00000 0.00000 0.00000 0.00000 1.93490 A17 1.89501 0.00000 0.00000 0.00000 0.00000 1.89501 A18 1.89137 0.00000 0.00000 0.00000 0.00000 1.89137 A19 1.91684 0.00000 0.00000 0.00000 0.00000 1.91684 A20 1.98530 0.00000 0.00000 0.00000 0.00000 1.98530 A21 1.85696 0.00000 0.00000 0.00000 0.00000 1.85696 A22 1.98530 0.00000 0.00000 0.00000 0.00000 1.98530 A23 1.85696 0.00000 0.00000 0.00000 0.00000 1.85696 A24 1.85197 0.00000 0.00000 0.00000 0.00000 1.85197 A25 1.92827 0.00000 0.00000 0.00000 0.00000 1.92827 A26 1.91599 0.00000 0.00000 0.00000 0.00000 1.91599 A27 1.91219 0.00000 0.00000 0.00000 0.00000 1.91219 A28 1.91330 0.00000 0.00000 0.00000 0.00000 1.91330 A29 1.91599 0.00000 0.00000 0.00000 0.00000 1.91599 A30 1.89295 0.00000 0.00000 0.00000 0.00000 1.89295 A31 1.91330 0.00000 0.00000 0.00000 0.00000 1.91330 D1 1.07806 0.00000 0.00000 0.00000 0.00000 1.07806 D2 -1.02721 0.00000 0.00000 0.00000 0.00000 -1.02720 D3 -3.12749 0.00000 0.00000 0.00000 0.00000 -3.12749 D4 -3.10212 0.00000 0.00000 0.00000 0.00000 -3.10212 D5 1.07580 0.00000 0.00000 0.00000 0.00000 1.07580 D6 -1.02448 0.00000 0.00000 0.00000 0.00000 -1.02448 D7 -1.00955 0.00000 0.00000 0.00000 0.00000 -1.00955 D8 -3.11481 0.00000 0.00000 0.00000 0.00000 -3.11481 D9 1.06809 0.00000 0.00000 0.00000 0.00000 1.06809 D10 1.03781 0.00000 0.00000 0.00000 0.00000 1.03781 D11 3.14078 0.00000 0.00000 0.00000 0.00000 3.14077 D12 -1.05230 0.00000 0.00000 0.00000 0.00000 -1.05230 D13 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D14 -1.03781 0.00000 0.00000 0.00000 0.00000 -1.03781 D15 1.05230 0.00000 0.00000 0.00000 0.00000 1.05230 D16 -1.05148 0.00000 0.00000 0.00000 0.00000 -1.05148 D17 1.05148 0.00000 0.00000 0.00000 0.00000 1.05148 D18 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.11481 0.00000 0.00000 0.00000 0.00000 3.11481 D20 1.00955 0.00000 0.00000 0.00000 0.00000 1.00955 D21 -1.06809 0.00000 0.00000 0.00000 0.00000 -1.06809 D22 -1.07580 0.00000 0.00000 0.00000 0.00000 -1.07580 D23 3.10212 0.00000 0.00000 0.00000 0.00000 3.10212 D24 1.02448 0.00000 0.00000 0.00000 0.00000 1.02448 D25 1.02720 0.00000 0.00000 0.00000 0.00000 1.02721 D26 -1.07806 0.00000 0.00000 0.00000 0.00000 -1.07806 D27 3.12749 0.00000 0.00000 0.00000 0.00000 3.12749 D28 -1.10616 0.00000 0.00000 0.00000 0.00000 -1.10616 D29 1.10619 0.00000 0.00000 0.00000 0.00000 1.10619 D30 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D31 -1.07013 0.00000 0.00000 0.00000 0.00000 -1.07013 D32 1.02166 0.00000 0.00000 0.00000 0.00000 1.02166 D33 3.11345 0.00000 0.00000 0.00000 0.00000 3.11345 D34 -3.11345 0.00000 0.00000 0.00000 0.00000 -3.11345 D35 -1.02166 0.00000 0.00000 0.00000 0.00000 -1.02166 D36 1.07013 0.00000 0.00000 0.00000 0.00000 1.07013 D37 1.04980 0.00000 0.00000 0.00000 0.00000 1.04980 D38 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D39 -1.04980 0.00000 0.00000 0.00000 0.00000 -1.04980 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000003 0.000006 YES RMS Displacement 0.000001 0.000004 YES Predicted change in Energy=-2.401020D-13 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0898 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0877 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0905 -DE/DX = 0.0 ! ! R4 R(1,18) 1.5123 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0905 -DE/DX = 0.0 ! ! R6 R(5,7) 1.0905 -DE/DX = 0.0 ! ! R7 R(5,8) 1.0898 -DE/DX = 0.0 ! ! R8 R(5,18) 1.5062 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0905 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0877 -DE/DX = 0.0 ! ! R11 R(9,12) 1.0898 -DE/DX = 0.0 ! ! R12 R(9,18) 1.5123 -DE/DX = 0.0 ! ! R13 R(13,14) 1.0976 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0976 -DE/DX = 0.0 ! ! R15 R(13,16) 1.3867 -DE/DX = 0.0 ! ! R16 R(13,18) 1.5209 -DE/DX = 0.0 ! ! R17 R(16,17) 0.9675 -DE/DX = 0.0 ! ! A1 A(2,1,3) 110.8616 -DE/DX = 0.0 ! ! A2 A(2,1,4) 110.0868 -DE/DX = 0.0 ! ! A3 A(2,1,18) 108.3675 -DE/DX = 0.0 ! ! A4 A(3,1,4) 110.2229 -DE/DX = 0.0 ! ! A5 A(3,1,18) 108.576 -DE/DX = 0.0 ! ! A6 A(4,1,18) 108.6631 -DE/DX = 0.0 ! ! A7 A(6,5,7) 110.2427 -DE/DX = 0.0 ! ! A8 A(6,5,8) 109.8181 -DE/DX = 0.0 ! ! A9 A(6,5,18) 109.1774 -DE/DX = 0.0 ! ! A10 A(7,5,8) 109.8181 -DE/DX = 0.0 ! ! A11 A(7,5,18) 109.1774 -DE/DX = 0.0 ! ! A12 A(8,5,18) 108.5768 -DE/DX = 0.0 ! ! A13 A(10,9,11) 110.2229 -DE/DX = 0.0 ! ! A14 A(10,9,12) 110.0868 -DE/DX = 0.0 ! ! A15 A(10,9,18) 108.6631 -DE/DX = 0.0 ! ! A16 A(11,9,12) 110.8616 -DE/DX = 0.0 ! ! A17 A(11,9,18) 108.576 -DE/DX = 0.0 ! ! A18 A(12,9,18) 108.3675 -DE/DX = 0.0 ! ! A19 A(14,13,15) 109.8271 -DE/DX = 0.0 ! ! A20 A(14,13,16) 113.7493 -DE/DX = 0.0 ! ! A21 A(14,13,18) 106.3962 -DE/DX = 0.0 ! ! A22 A(15,13,16) 113.7493 -DE/DX = 0.0 ! ! A23 A(15,13,18) 106.3962 -DE/DX = 0.0 ! ! A24 A(16,13,18) 106.1103 -DE/DX = 0.0 ! ! A25 A(13,16,17) 110.4818 -DE/DX = 0.0 ! ! A26 A(1,18,5) 109.7782 -DE/DX = 0.0 ! ! A27 A(1,18,9) 109.5606 -DE/DX = 0.0 ! ! A28 A(1,18,13) 109.6243 -DE/DX = 0.0 ! ! A29 A(5,18,9) 109.7782 -DE/DX = 0.0 ! ! A30 A(5,18,13) 108.4579 -DE/DX = 0.0 ! ! A31 A(9,18,13) 109.6242 -DE/DX = 0.0 ! ! D1 D(2,1,18,5) 61.7682 -DE/DX = 0.0 ! ! D2 D(2,1,18,9) -58.8546 -DE/DX = 0.0 ! ! D3 D(2,1,18,13) -179.1918 -DE/DX = 0.0 ! ! D4 D(3,1,18,5) -177.7386 -DE/DX = 0.0 ! ! D5 D(3,1,18,9) 61.6386 -DE/DX = 0.0 ! ! D6 D(3,1,18,13) -58.6986 -DE/DX = 0.0 ! ! D7 D(4,1,18,5) -57.8428 -DE/DX = 0.0 ! ! D8 D(4,1,18,9) -178.4656 -DE/DX = 0.0 ! ! D9 D(4,1,18,13) 61.1971 -DE/DX = 0.0 ! ! D10 D(6,5,18,1) 59.4622 -DE/DX = 0.0 ! ! D11 D(6,5,18,9) 179.9532 -DE/DX = 0.0 ! ! D12 D(6,5,18,13) -60.2923 -DE/DX = 0.0 ! ! D13 D(7,5,18,1) -179.9532 -DE/DX = 0.0 ! ! D14 D(7,5,18,9) -59.4621 -DE/DX = 0.0 ! ! D15 D(7,5,18,13) 60.2924 -DE/DX = 0.0 ! ! D16 D(8,5,18,1) -60.2455 -DE/DX = 0.0 ! ! D17 D(8,5,18,9) 60.2456 -DE/DX = 0.0 ! ! D18 D(8,5,18,13) 180.0 -DE/DX = 0.0 ! ! D19 D(10,9,18,1) 178.4656 -DE/DX = 0.0 ! ! D20 D(10,9,18,5) 57.8428 -DE/DX = 0.0 ! ! D21 D(10,9,18,13) -61.1972 -DE/DX = 0.0 ! ! D22 D(11,9,18,1) -61.6387 -DE/DX = 0.0 ! ! D23 D(11,9,18,5) 177.7385 -DE/DX = 0.0 ! ! D24 D(11,9,18,13) 58.6986 -DE/DX = 0.0 ! ! D25 D(12,9,18,1) 58.8545 -DE/DX = 0.0 ! ! D26 D(12,9,18,5) -61.7683 -DE/DX = 0.0 ! ! D27 D(12,9,18,13) 179.1918 -DE/DX = 0.0 ! ! D28 D(14,13,16,17) -63.3785 -DE/DX = 0.0 ! ! D29 D(15,13,16,17) 63.38 -DE/DX = 0.0 ! ! D30 D(18,13,16,17) -179.9992 -DE/DX = 0.0 ! ! D31 D(14,13,18,1) -61.3141 -DE/DX = 0.0 ! ! D32 D(14,13,18,5) 58.5366 -DE/DX = 0.0 ! ! D33 D(14,13,18,9) 178.3873 -DE/DX = 0.0 ! ! D34 D(15,13,18,1) -178.3873 -DE/DX = 0.0 ! ! D35 D(15,13,18,5) -58.5366 -DE/DX = 0.0 ! ! D36 D(15,13,18,9) 61.3142 -DE/DX = 0.0 ! ! D37 D(16,13,18,1) 60.1493 -DE/DX = 0.0 ! ! D38 D(16,13,18,5) -180.0 -DE/DX = 0.0 ! ! D39 D(16,13,18,9) -60.1492 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.156100 -0.998543 0.010056 2 1 0 -0.198748 -1.489209 -0.896014 3 1 0 1.243218 -0.981451 0.040925 4 1 0 -0.238059 -1.507313 0.890409 5 6 0 -1.854400 0.434938 0.022163 6 1 0 -2.207334 -0.082866 0.914607 7 1 0 -2.207311 1.466728 0.020226 8 1 0 -2.212247 -0.079638 -0.869397 9 6 0 0.156132 1.141486 -1.225105 10 1 0 -0.238005 2.158287 -1.225267 11 1 0 1.243250 1.159642 -1.194849 12 1 0 -0.198716 0.602383 -2.103220 13 6 0 0.148125 1.145773 1.253800 14 1 0 -0.270252 0.603975 2.111757 15 1 0 -0.270230 2.159705 1.213835 16 8 0 1.532967 1.110210 1.192218 17 1 0 1.917529 1.553973 1.961110 18 7 0 -0.348284 0.427142 0.008694 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089786 0.000000 3 H 1.087690 1.793025 0.000000 4 H 1.090518 1.786947 1.786711 0.000000 5 C 2.469236 2.699366 3.406134 2.671843 0.000000 6 H 2.691189 3.048044 3.671115 2.430572 1.090477 7 H 3.415169 3.689361 4.230858 3.671524 1.090477 8 H 2.688288 2.458002 3.685402 3.005426 1.089827 9 C 2.470900 2.674845 2.700268 3.412758 2.469236 10 H 3.412758 3.662537 3.695297 4.232341 2.671843 11 H 2.700269 3.030688 2.472128 3.695298 3.406134 12 H 2.674845 2.414975 3.030687 3.662537 2.699366 13 C 2.478922 3.418356 2.682420 2.705560 2.456078 14 H 2.677123 3.665136 3.015379 2.439316 2.627642 15 H 3.406666 4.215584 3.678737 3.681393 2.627641 16 O 2.782106 3.757198 2.405094 3.174752 3.646817 17 H 3.663957 4.680037 3.251181 3.894153 4.386251 18 N 1.512277 2.124443 2.125571 2.128776 1.506196 6 7 8 9 10 6 H 0.000000 7 H 1.789178 0.000000 8 H 1.784013 1.784013 0.000000 9 C 3.415169 2.691189 2.688288 0.000000 10 H 3.671524 2.430570 3.005426 1.090518 0.000000 11 H 4.230858 3.671114 3.685403 1.087690 1.786711 12 H 3.689362 3.048043 2.458003 1.089786 1.786947 13 C 2.678207 2.678208 3.403080 2.478922 2.705560 14 H 2.378488 2.978430 3.622975 3.406666 3.681394 15 H 2.978428 2.378488 3.622974 2.677122 2.439316 16 O 3.935779 3.935779 4.437637 2.782104 3.174751 17 H 4.559485 4.559490 5.266450 3.663964 3.894166 18 N 2.129989 2.129989 2.121845 1.512277 2.128776 11 12 13 14 15 11 H 0.000000 12 H 1.793025 0.000000 13 C 2.682420 3.418355 0.000000 14 H 3.678736 4.215584 1.097577 0.000000 15 H 3.015379 3.665135 1.097577 1.796263 0.000000 16 O 2.405093 3.757197 1.386667 2.086487 2.086487 17 H 3.251189 4.680042 1.948770 2.389891 2.389900 18 N 2.125571 2.124443 1.520902 2.111927 2.111926 16 17 18 16 O 0.000000 17 H 0.967474 0.000000 18 N 2.325171 3.196183 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 0.414701 -0.873825 -1.235456 2 1 0 1.320592 -1.478982 -1.207498 3 1 0 -0.472035 -1.503721 -1.236073 4 1 0 0.420903 -0.230763 -2.116172 5 6 0 1.575089 0.921798 0.000005 6 1 0 1.544870 1.544650 -0.894579 7 1 0 1.544871 1.544638 0.894599 8 1 0 2.482994 0.318946 0.000001 9 6 0 0.414702 -0.873841 1.235444 10 1 0 0.420906 -0.230789 2.116169 11 1 0 -0.472035 -1.503736 1.236055 12 1 0 1.320592 -1.478998 1.207477 13 6 0 -0.879685 0.841766 0.000006 14 1 0 -0.832472 1.470903 -0.898122 15 1 0 -0.832470 1.470892 0.898141 16 8 0 -1.939027 -0.053019 0.000001 17 1 0 -2.782469 0.420913 -0.000007 18 7 0 0.385588 -0.002169 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5734157 2.7358196 2.7259093 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.34189 -14.64139 -10.46952 -10.41282 -10.40387 Alpha occ. eigenvalues -- -10.40386 -1.23886 -1.17384 -0.92216 -0.91706 Alpha occ. eigenvalues -- -0.90693 -0.79692 -0.73183 -0.69967 -0.69919 Alpha occ. eigenvalues -- -0.66103 -0.63920 -0.60272 -0.58960 -0.58422 Alpha occ. eigenvalues -- -0.57460 -0.57120 -0.57099 -0.54091 -0.46628 Alpha virt. eigenvalues -- -0.11993 -0.09179 -0.06443 -0.06433 -0.05991 Alpha virt. eigenvalues -- -0.04476 -0.02452 -0.01987 -0.01404 -0.00498 Alpha virt. eigenvalues -- -0.00467 0.00335 0.01531 0.02202 0.04011 Alpha virt. eigenvalues -- 0.05268 0.06476 0.29042 0.29934 0.30278 Alpha virt. eigenvalues -- 0.32441 0.33189 0.37565 0.42040 0.42701 Alpha virt. eigenvalues -- 0.47074 0.52043 0.55410 0.55676 0.57983 Alpha virt. eigenvalues -- 0.62192 0.62455 0.63978 0.67185 0.67428 Alpha virt. eigenvalues -- 0.69163 0.70030 0.71264 0.72179 0.72899 Alpha virt. eigenvalues -- 0.73568 0.74559 0.75321 0.78065 0.78476 Alpha virt. eigenvalues -- 0.84834 0.89321 1.00389 1.04521 1.13613 Alpha virt. eigenvalues -- 1.16079 1.24947 1.28006 1.29342 1.31149 Alpha virt. eigenvalues -- 1.31230 1.41965 1.44995 1.56040 1.62154 Alpha virt. eigenvalues -- 1.62395 1.63680 1.64524 1.65712 1.67054 Alpha virt. eigenvalues -- 1.68233 1.70871 1.76667 1.79019 1.82915 Alpha virt. eigenvalues -- 1.82931 1.84637 1.86854 1.86990 1.88236 Alpha virt. eigenvalues -- 1.91258 1.91983 1.92636 1.92947 1.93540 Alpha virt. eigenvalues -- 1.97072 2.09943 2.11727 2.15814 2.21488 Alpha virt. eigenvalues -- 2.23423 2.23955 2.35181 2.37440 2.40693 Alpha virt. eigenvalues -- 2.43394 2.45104 2.46872 2.46969 2.47493 Alpha virt. eigenvalues -- 2.49904 2.50755 2.54044 2.63360 2.67346 Alpha virt. eigenvalues -- 2.68969 2.70140 2.71338 2.74379 2.74611 Alpha virt. eigenvalues -- 2.75407 2.83452 2.98218 3.04609 3.05589 Alpha virt. eigenvalues -- 3.07432 3.21437 3.22078 3.23066 3.24389 Alpha virt. eigenvalues -- 3.24901 3.28046 3.31200 3.32485 3.83873 Alpha virt. eigenvalues -- 4.00485 4.32686 4.33581 4.34326 4.34532 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.939500 0.390355 0.390759 0.387622 -0.042128 -0.003441 2 H 0.390355 0.505810 -0.021765 -0.024496 -0.003228 -0.000392 3 H 0.390759 -0.021765 0.467675 -0.021473 0.003522 0.000012 4 H 0.387622 -0.024496 -0.021473 0.510639 -0.002980 0.003296 5 C -0.042128 -0.003228 0.003522 -0.002980 4.919857 0.389000 6 H -0.003441 -0.000392 0.000012 0.003296 0.389000 0.502753 7 H 0.004010 0.000021 -0.000179 0.000014 0.389000 -0.023731 8 H -0.003016 0.003155 0.000018 -0.000422 0.392238 -0.022780 9 C -0.046389 -0.003538 -0.002389 0.003830 -0.042129 0.004010 10 H 0.003830 0.000046 0.000030 -0.000202 -0.002980 0.000014 11 H -0.002389 -0.000407 0.002611 0.000030 0.003522 -0.000179 12 H -0.003538 0.003267 -0.000407 0.000046 -0.003228 0.000021 13 C -0.038959 0.003904 -0.005758 -0.002214 -0.041647 -0.003426 14 H -0.007941 -0.000082 -0.000192 0.004100 -0.001167 0.004545 15 H 0.005102 -0.000136 0.000275 -0.000080 -0.001167 -0.000774 16 O -0.002415 0.000195 0.010293 -0.000690 0.002133 0.000007 17 H 0.000177 0.000000 -0.000243 -0.000026 -0.000130 -0.000003 18 N 0.228409 -0.029382 -0.027521 -0.029483 0.240340 -0.028894 7 8 9 10 11 12 1 C 0.004010 -0.003016 -0.046389 0.003830 -0.002389 -0.003538 2 H 0.000021 0.003155 -0.003538 0.000046 -0.000407 0.003267 3 H -0.000179 0.000018 -0.002389 0.000030 0.002611 -0.000407 4 H 0.000014 -0.000422 0.003830 -0.000202 0.000030 0.000046 5 C 0.389000 0.392238 -0.042129 -0.002980 0.003522 -0.003228 6 H -0.023731 -0.022780 0.004010 0.000014 -0.000179 0.000021 7 H 0.502753 -0.022780 -0.003441 0.003296 0.000012 -0.000392 8 H -0.022780 0.493766 -0.003016 -0.000422 0.000018 0.003155 9 C -0.003441 -0.003016 4.939500 0.387622 0.390759 0.390355 10 H 0.003296 -0.000422 0.387622 0.510639 -0.021473 -0.024496 11 H 0.000012 0.000018 0.390759 -0.021473 0.467675 -0.021765 12 H -0.000392 0.003155 0.390355 -0.024496 -0.021765 0.505810 13 C -0.003426 0.003578 -0.038960 -0.002214 -0.005758 0.003904 14 H -0.000774 -0.000104 0.005102 -0.000080 0.000275 -0.000136 15 H 0.004545 -0.000104 -0.007941 0.004100 -0.000192 -0.000082 16 O 0.000007 -0.000078 -0.002415 -0.000690 0.010293 0.000195 17 H -0.000003 0.000004 0.000177 -0.000026 -0.000243 0.000000 18 N -0.028894 -0.028206 0.228409 -0.029483 -0.027521 -0.029382 13 14 15 16 17 18 1 C -0.038959 -0.007941 0.005102 -0.002415 0.000177 0.228409 2 H 0.003904 -0.000082 -0.000136 0.000195 0.000000 -0.029382 3 H -0.005758 -0.000192 0.000275 0.010293 -0.000243 -0.027521 4 H -0.002214 0.004100 -0.000080 -0.000690 -0.000026 -0.029483 5 C -0.041647 -0.001167 -0.001167 0.002133 -0.000130 0.240340 6 H -0.003426 0.004545 -0.000774 0.000007 -0.000003 -0.028894 7 H -0.003426 -0.000774 0.004545 0.000007 -0.000003 -0.028894 8 H 0.003578 -0.000104 -0.000104 -0.000078 0.000004 -0.028206 9 C -0.038960 0.005102 -0.007941 -0.002415 0.000177 0.228409 10 H -0.002214 -0.000080 0.004100 -0.000690 -0.000026 -0.029483 11 H -0.005758 0.000275 -0.000192 0.010293 -0.000243 -0.027521 12 H 0.003904 -0.000136 -0.000082 0.000195 0.000000 -0.029382 13 C 4.703081 0.385494 0.385495 0.251843 -0.019185 0.221570 14 H 0.385494 0.577871 -0.046735 -0.035976 -0.002098 -0.036488 15 H 0.385495 -0.046735 0.577872 -0.035977 -0.002098 -0.036488 16 O 0.251843 -0.035976 -0.035977 8.082741 0.299671 -0.060061 17 H -0.019185 -0.002098 -0.002098 0.299671 0.356671 0.004694 18 N 0.221570 -0.036488 -0.036488 -0.060061 0.004694 6.878200 Mulliken charges: 1 1 C -0.199547 2 H 0.176673 3 H 0.204733 4 H 0.172488 5 C -0.198826 6 H 0.179960 7 H 0.179960 8 H 0.184996 9 C -0.199547 10 H 0.172488 11 H 0.204733 12 H 0.176673 13 C 0.202679 14 H 0.154385 15 H 0.154385 16 O -0.519075 17 H 0.362663 18 N -0.409820 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.354346 5 C 0.346091 9 C 0.354346 13 C 0.511448 16 O -0.156412 18 N -0.409820 Electronic spatial extent (au): = 601.2134 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.8160 Y= 1.3514 Z= 0.0000 Tot= 1.5787 Quadrupole moment (field-independent basis, Debye-Ang): XX= -24.3898 YY= -30.3515 ZZ= -31.3129 XY= -3.2062 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.2950 YY= -1.6667 ZZ= -2.6282 XY= -3.2062 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -23.7949 YYY= 0.1127 ZZZ= 0.0000 XYY= -0.8882 XXY= 9.3875 XXZ= -0.0001 XZZ= 0.5615 YZZ= -1.1625 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -234.4732 YYYY= -186.6346 ZZZZ= -177.3295 XXXY= -21.9662 XXXZ= 0.0004 YYYX= -0.4781 YYYZ= -0.0001 ZZZX= 0.0000 ZZZY= 0.0001 XXYY= -77.1478 XXZZ= -90.6028 YYZZ= -56.1541 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.5375 N-N= 2.860249364562D+02 E-N=-1.234262633634D+03 KE= 2.866392312099D+02 1\1\GINC-CX1-29-10-3\FOpt\RB3LYP\6-31G(d,p)\C4H12N1O1(1+)\SCAN-USER-1\ 30-Jan-2014\0\\# opt=vtight b3lyp/6-31g(d,p) geom=connectivity int=ult rafine\\Me3NCH2OH Optimisation\\1,1\C,0.1561001604,-0.9985429245,0.010 0560926\H,-0.1987482823,-1.4892090752,-0.8960142691\H,1.2432177612,-0. 9814512989,0.0409251089\H,-0.2380594594,-1.5073126614,0.8904087527\C,- 1.8543997627,0.4349384998,0.0221627225\H,-2.2073344761,-0.0828656335,0 .9146068976\H,-2.2073111339,1.4667284282,0.02022584\H,-2.2122468751,-0 .0796384111,-0.8693965392\C,0.1561323302,1.1414859082,-1.2251050973\H, -0.2380053517,2.1582871278,-1.2252674538\H,1.2432499248,1.1596418977,- 1.1948492757\H,-0.1987158956,0.6023833433,-2.1032197452\C,0.1481248321 ,1.1457732766,1.2538001008\H,-0.2702524376,0.6039746941,2.1117569761\H ,-0.2702299332,2.1597049492,1.2138351198\O,1.5329672561,1.1102103599,1 .1922183747\H,1.9175288563,1.5539725425,1.9611100132\N,-0.3482841134,0 .4271418272,0.0086935913\\Version=ES64L-G09RevD.01\State=1-A\HF=-289.3 932191\RMSD=4.676e-09\RMSF=9.746e-08\Dipole=-0.5773677,0.1144279,0.198 2584\Quadrupole=-0.7274586,-0.795749,1.5232076,1.3860239,2.4015148,2.0 068755\PG=C01 [X(C4H12N1O1)]\\@ My opinions may have changed, but not the fact that I am right. -- Ashleigh Brilliant Job cpu time: 0 days 0 hours 19 minutes 2.9 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu Jan 30 11:31:24 2014.