Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/102626/Gau-22988.inp" -scrdir="/home/scan-user-1/run/102626/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 22989. 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 20-Nov-2014 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.8308846.cx1b/rwf ---------------------------------------------------------------------- # opt=tight b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine scf=conver=9 ---------------------------------------------------------------------- 1/7=10,14=-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=2,6=9,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/7=10,14=-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=2,6=9,38=5/2; 7//1,2,3,16; 1/7=10,14=-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; ------------------------------------ [N(CH3)3(CH2OH)]+ 6-31G Optimisation ------------------------------------ Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C -0.41545 0.64856 1.2574 H 0.65455 0.64685 1.25838 H -0.77051 1.65793 1.25643 H -0.77372 0.14529 2.13106 C -0.41548 -1.52933 0. H -0.77184 -2.03362 0.87384 H -0.77246 -2.03384 -0.87346 H 0.65452 -1.52934 -0.00038 C -2.46879 -0.07738 0. H -2.82545 0.93143 0.00026 H -2.82547 -0.58156 -0.87378 H -2.82547 -0.582 0.87352 C -0.41545 0.64856 -1.2574 H -0.77196 0.14404 -2.13106 H -0.77227 1.65731 -1.2575 O 1.01455 0.64877 -1.25727 H 1.33483 1.16273 -0.51238 N -0.92879 -0.0774 0. 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) 109.4983 estimate D2E/DX2 ! ! A26 A(1,18,5) 109.4712 estimate D2E/DX2 ! ! A27 A(1,18,9) 109.4712 estimate D2E/DX2 ! ! A28 A(1,18,13) 109.4713 estimate D2E/DX2 ! ! A29 A(5,18,9) 109.4712 estimate D2E/DX2 ! ! A30 A(5,18,13) 109.4712 estimate D2E/DX2 ! ! A31 A(9,18,13) 109.4712 estimate D2E/DX2 ! ! D1 D(2,1,18,5) 59.8889 estimate D2E/DX2 ! ! D2 D(2,1,18,9) 179.8889 estimate D2E/DX2 ! ! D3 D(2,1,18,13) -60.1111 estimate D2E/DX2 ! ! D4 D(3,1,18,5) 179.8889 estimate D2E/DX2 ! ! D5 D(3,1,18,9) -60.1111 estimate D2E/DX2 ! ! D6 D(3,1,18,13) 59.8889 estimate D2E/DX2 ! ! D7 D(4,1,18,5) -60.1111 estimate D2E/DX2 ! ! D8 D(4,1,18,9) 59.8889 estimate D2E/DX2 ! ! D9 D(4,1,18,13) 179.8889 estimate D2E/DX2 ! ! D10 D(6,5,18,1) 59.9785 estimate D2E/DX2 ! ! D11 D(6,5,18,9) -60.0214 estimate D2E/DX2 ! ! D12 D(6,5,18,13) 179.9786 estimate D2E/DX2 ! ! D13 D(7,5,18,1) 179.9786 estimate D2E/DX2 ! ! D14 D(7,5,18,9) 59.9786 estimate D2E/DX2 ! ! D15 D(7,5,18,13) -60.0214 estimate D2E/DX2 ! ! D16 D(8,5,18,1) -60.0214 estimate D2E/DX2 ! ! D17 D(8,5,18,9) 179.9786 estimate D2E/DX2 ! ! D18 D(8,5,18,13) 59.9786 estimate D2E/DX2 ! ! D19 D(10,9,18,1) 59.9855 estimate D2E/DX2 ! ! D20 D(10,9,18,5) 179.9855 estimate D2E/DX2 ! ! D21 D(10,9,18,13) -60.0145 estimate D2E/DX2 ! ! D22 D(11,9,18,1) 179.9855 estimate D2E/DX2 ! ! D23 D(11,9,18,5) -60.0145 estimate D2E/DX2 ! ! D24 D(11,9,18,13) 59.9855 estimate D2E/DX2 ! ! D25 D(12,9,18,1) -60.0145 estimate D2E/DX2 ! ! D26 D(12,9,18,5) 59.9855 estimate D2E/DX2 ! ! D27 D(12,9,18,13) 179.9855 estimate D2E/DX2 ! ! D28 D(14,13,16,17) 175.4 estimate D2E/DX2 ! ! D29 D(15,13,16,17) 55.4 estimate D2E/DX2 ! ! D30 D(18,13,16,17) -64.6 estimate D2E/DX2 ! ! D31 D(14,13,18,1) 179.9888 estimate D2E/DX2 ! ! D32 D(14,13,18,5) 59.9888 estimate D2E/DX2 ! ! D33 D(14,13,18,9) -60.0112 estimate D2E/DX2 ! ! D34 D(15,13,18,1) -60.0112 estimate D2E/DX2 ! ! D35 D(15,13,18,5) 179.9888 estimate D2E/DX2 ! ! D36 D(15,13,18,9) 59.9888 estimate D2E/DX2 ! ! D37 D(16,13,18,1) 59.9888 estimate D2E/DX2 ! ! D38 D(16,13,18,5) -60.0112 estimate D2E/DX2 ! ! D39 D(16,13,18,9) 179.9888 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 -0.415450 0.648557 1.257405 2 1 0 0.654548 0.646850 1.258383 3 1 0 -0.770507 1.657930 1.256428 4 1 0 -0.773719 0.145289 2.131055 5 6 0 -0.415477 -1.529332 0.000000 6 1 0 -0.771841 -2.033621 0.873840 7 1 0 -0.772458 -2.033839 -0.873463 8 1 0 0.654523 -1.529345 -0.000378 9 6 0 -2.468793 -0.077380 0.000000 10 1 0 -2.825446 0.931430 0.000255 11 1 0 -2.825465 -0.581558 -0.873779 12 1 0 -2.825466 -0.582000 0.873524 13 6 0 -0.415450 0.648557 -1.257405 14 1 0 -0.771962 0.144044 -2.131056 15 1 0 -0.772266 1.657310 -1.257504 16 8 0 1.014550 0.648768 -1.257273 17 1 0 1.334832 1.162731 -0.512383 18 7 0 -0.928793 -0.077399 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.747303 0.000000 4 H 1.070000 1.747303 1.747303 0.000000 5 C 2.514809 2.732077 3.444313 2.733878 0.000000 6 H 2.732803 3.060618 3.711323 2.515599 1.070000 7 H 3.444314 3.710418 4.262111 3.711567 1.070000 8 H 2.733151 2.514021 3.710659 3.063867 1.070000 9 C 2.514809 3.444313 2.733878 2.732078 2.514810 10 H 2.732860 3.711365 2.515660 3.060704 3.444314 11 H 3.444314 4.262111 3.711595 3.710390 2.733095 12 H 2.733095 3.710618 3.063781 2.513961 2.732861 13 C 2.514810 2.733878 2.732079 3.444314 2.514809 14 H 3.444314 3.711609 3.710377 4.262112 2.732886 15 H 2.733069 3.063742 2.513932 3.710599 3.444314 16 O 2.892837 2.541285 3.243998 3.864216 2.893065 17 H 2.541656 1.965842 2.793987 3.531139 3.251664 18 N 1.540000 2.148263 2.148263 2.148263 1.540000 6 7 8 9 10 6 H 0.000000 7 H 1.747303 0.000000 8 H 1.747303 1.747303 0.000000 9 C 2.733151 2.732804 3.444314 0.000000 10 H 3.711060 3.710925 4.262112 1.070000 0.000000 11 H 3.062683 2.514748 3.710990 1.070000 1.747303 12 H 2.514871 3.061803 3.710995 1.070000 1.747303 13 C 3.444314 2.733151 2.732804 2.514809 2.733095 14 H 3.711014 2.514899 3.061843 2.733068 3.062558 15 H 4.262112 3.711074 3.710911 2.732887 2.514839 16 O 3.863682 3.246087 2.540389 3.773817 4.050536 17 H 4.071407 3.845661 2.823516 4.033358 4.198120 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 2.732860 3.444314 0.000000 14 H 2.514780 3.710999 1.070000 0.000000 15 H 3.061928 3.710986 1.070000 1.747303 0.000000 16 O 4.050492 4.560789 1.430000 2.051796 2.051796 17 H 4.525619 4.719417 1.970513 2.845419 2.289033 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 2.631436 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 -0.326298 1.528473 0.177223 2 1 0 0.551009 1.788315 0.731944 3 1 0 -0.292951 1.998263 -0.783550 4 1 0 -1.194607 1.860840 0.706818 5 6 0 -0.432425 -0.676276 1.382247 6 1 0 -1.299589 -0.343858 1.913684 7 1 0 -0.475147 -1.738261 1.258700 8 1 0 0.446068 -0.416581 1.935157 9 6 0 -1.651358 -0.374214 -0.796566 10 1 0 -1.620085 0.095861 -1.757270 11 1 0 -1.693571 -1.436194 -0.920326 12 1 0 -2.518732 -0.042305 -0.265154 13 6 0 0.861112 -0.478036 -0.765246 14 1 0 0.818863 -1.540060 -0.888617 15 1 0 0.892402 -0.008315 -1.726122 16 8 0 2.034945 -0.130333 -0.026248 17 1 0 2.111289 0.825366 0.022868 18 7 0 -0.387242 -0.000013 -0.000586 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4367267 2.6361526 2.6240913 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 282.6453243441 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= 5.11D-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-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -289.381538885 A.U. after 14 cycles NFock= 14 Conv=0.41D-09 -V/T= 2.0093 ********************************************************************** 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 -- -19.34152 -14.64818 -10.46736 -10.41835 -10.41405 Alpha occ. eigenvalues -- -10.40568 -1.22598 -1.16364 -0.93190 -0.92320 Alpha occ. eigenvalues -- -0.90857 -0.81602 -0.72685 -0.70833 -0.69846 Alpha occ. eigenvalues -- -0.66794 -0.63494 -0.61140 -0.60347 -0.59138 Alpha occ. eigenvalues -- -0.59007 -0.58298 -0.57955 -0.52855 -0.47731 Alpha virt. eigenvalues -- -0.12695 -0.10573 -0.07420 -0.06941 -0.06883 Alpha virt. eigenvalues -- -0.06095 -0.03227 -0.02862 -0.01778 -0.01317 Alpha virt. eigenvalues -- -0.00588 0.00189 0.01367 0.02731 0.03718 Alpha virt. eigenvalues -- 0.04355 0.06488 0.27820 0.28071 0.29388 Alpha virt. eigenvalues -- 0.31135 0.31764 0.35983 0.42596 0.43837 Alpha virt. eigenvalues -- 0.46314 0.52652 0.54539 0.55262 0.58147 Alpha virt. eigenvalues -- 0.59898 0.62894 0.64248 0.66406 0.67625 Alpha virt. eigenvalues -- 0.68686 0.69767 0.70877 0.72846 0.73850 Alpha virt. eigenvalues -- 0.74519 0.75121 0.76684 0.78774 0.79510 Alpha virt. eigenvalues -- 0.86347 0.91666 0.96686 1.04167 1.07045 Alpha virt. eigenvalues -- 1.18501 1.24076 1.24769 1.26295 1.28168 Alpha virt. eigenvalues -- 1.28966 1.39478 1.47505 1.54155 1.57424 Alpha virt. eigenvalues -- 1.58142 1.58874 1.60512 1.62894 1.63617 Alpha virt. eigenvalues -- 1.65450 1.67058 1.69805 1.81501 1.83813 Alpha virt. eigenvalues -- 1.84009 1.84922 1.88072 1.89222 1.89959 Alpha virt. eigenvalues -- 1.92652 1.94240 1.94384 1.95366 1.97000 Alpha virt. eigenvalues -- 2.02425 2.11904 2.12814 2.15811 2.19135 Alpha virt. eigenvalues -- 2.20638 2.22332 2.28863 2.38418 2.39085 Alpha virt. eigenvalues -- 2.42800 2.44739 2.46502 2.49817 2.50196 Alpha virt. eigenvalues -- 2.51933 2.53479 2.55072 2.63185 2.70338 Alpha virt. eigenvalues -- 2.71094 2.71561 2.73213 2.74754 2.75875 Alpha virt. eigenvalues -- 2.77808 2.83321 3.02440 3.08696 3.09262 Alpha virt. eigenvalues -- 3.13082 3.23169 3.24914 3.25726 3.26222 Alpha virt. eigenvalues -- 3.26786 3.31699 3.33992 3.38517 3.74413 Alpha virt. eigenvalues -- 3.95232 4.29147 4.33054 4.33185 4.33841 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.933580 0.384266 0.389339 0.393763 -0.042242 -0.002799 2 H 0.384266 0.512640 -0.027212 -0.021132 -0.002583 -0.000250 3 H 0.389339 -0.027212 0.499006 -0.022810 0.003457 0.000028 4 H 0.393763 -0.021132 -0.022810 0.480095 -0.002365 0.002531 5 C -0.042242 -0.002583 0.003457 -0.002365 4.918630 0.391282 6 H -0.002799 -0.000250 0.000028 0.002531 0.391282 0.503340 7 H 0.003359 0.000006 -0.000167 0.000017 0.392655 -0.025171 8 H -0.002968 0.003135 0.000046 -0.000298 0.390193 -0.024081 9 C -0.037809 0.003820 -0.002416 -0.001873 -0.038639 -0.002556 10 H -0.002680 0.000029 0.002719 -0.000311 0.003523 0.000033 11 H 0.003486 -0.000169 -0.000005 0.000007 -0.002565 -0.000355 12 H -0.002803 -0.000043 -0.000302 0.002419 -0.002394 0.002619 13 C -0.033231 -0.002884 -0.001329 0.003466 -0.035877 0.003258 14 H 0.003729 0.000015 -0.000046 -0.000113 -0.004521 -0.000046 15 H -0.005635 0.000367 0.003474 -0.000037 0.004233 -0.000118 16 O -0.003672 0.006227 -0.000501 0.000280 -0.001864 0.000231 17 H 0.006895 0.004596 -0.000352 -0.000093 -0.000437 -0.000041 18 N 0.230575 -0.031527 -0.027838 -0.026122 0.227444 -0.027130 7 8 9 10 11 12 1 C 0.003359 -0.002968 -0.037809 -0.002680 0.003486 -0.002803 2 H 0.000006 0.003135 0.003820 0.000029 -0.000169 -0.000043 3 H -0.000167 0.000046 -0.002416 0.002719 -0.000005 -0.000302 4 H 0.000017 -0.000298 -0.001873 -0.000311 0.000007 0.002419 5 C 0.392655 0.390193 -0.038639 0.003523 -0.002565 -0.002394 6 H -0.025171 -0.024081 -0.002556 0.000033 -0.000355 0.002619 7 H 0.495458 -0.022107 -0.002268 0.000001 0.002726 -0.000348 8 H -0.022107 0.475761 0.003361 -0.000151 0.000006 -0.000005 9 C -0.002268 0.003361 4.906496 0.391749 0.392825 0.392416 10 H 0.000001 -0.000151 0.391749 0.498189 -0.024673 -0.024239 11 H 0.002726 0.000006 0.392825 -0.024673 0.493032 -0.023725 12 H -0.000348 -0.000005 0.392416 -0.024239 -0.023725 0.491792 13 C -0.001726 -0.004345 -0.030153 -0.001855 -0.002255 0.002323 14 H 0.002897 -0.000523 -0.001004 -0.000442 0.003216 -0.000134 15 H -0.000039 0.000331 0.000142 0.003332 -0.000526 -0.000086 16 O -0.000445 0.012016 0.002060 0.000011 0.000004 -0.000070 17 H 0.000039 -0.000583 -0.000016 -0.000013 0.000005 0.000001 18 N -0.026878 -0.026833 0.224525 -0.028054 -0.027081 -0.024578 13 14 15 16 17 18 1 C -0.033231 0.003729 -0.005635 -0.003672 0.006895 0.230575 2 H -0.002884 0.000015 0.000367 0.006227 0.004596 -0.031527 3 H -0.001329 -0.000046 0.003474 -0.000501 -0.000352 -0.027838 4 H 0.003466 -0.000113 -0.000037 0.000280 -0.000093 -0.026122 5 C -0.035877 -0.004521 0.004233 -0.001864 -0.000437 0.227444 6 H 0.003258 -0.000046 -0.000118 0.000231 -0.000041 -0.027130 7 H -0.001726 0.002897 -0.000039 -0.000445 0.000039 -0.026878 8 H -0.004345 -0.000523 0.000331 0.012016 -0.000583 -0.026833 9 C -0.030153 -0.001004 0.000142 0.002060 -0.000016 0.224525 10 H -0.001855 -0.000442 0.003332 0.000011 -0.000013 -0.028054 11 H -0.002255 0.003216 -0.000526 0.000004 0.000005 -0.027081 12 H 0.002323 -0.000134 -0.000086 -0.000070 0.000001 -0.024578 13 C 4.723465 0.399236 0.391669 0.262667 -0.026686 0.174307 14 H 0.399236 0.500528 -0.035594 -0.030260 0.005182 -0.031714 15 H 0.391669 -0.035594 0.544564 -0.029907 -0.006823 -0.040067 16 O 0.262667 -0.030260 -0.029907 8.043974 0.293172 -0.053095 17 H -0.026686 0.005182 -0.006823 0.293172 0.390758 -0.003640 18 N 0.174307 -0.031714 -0.040067 -0.053095 -0.003640 6.943912 Mulliken charges: 1 1 C -0.215153 2 H 0.170697 3 H 0.184909 4 H 0.192576 5 C -0.197929 6 H 0.179224 7 H 0.181992 8 H 0.197046 9 C -0.200661 10 H 0.182832 11 H 0.186047 12 H 0.187157 13 C 0.179950 14 H 0.189593 15 H 0.170718 16 O -0.500827 17 H 0.338035 18 N -0.426205 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.333028 5 C 0.360333 9 C 0.355376 13 C 0.540261 16 O -0.162793 18 N -0.426205 Electronic spatial extent (au): = 617.4757 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.6215 Y= 1.2113 Z= -0.4878 Tot= 2.9287 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.9287 YY= -28.5555 ZZ= -30.1683 XY= 3.3478 XZ= -0.4715 YZ= 0.5079 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.7112 YY= 1.6620 ZZ= 0.0492 XY= 3.3478 XZ= -0.4715 YZ= 0.5079 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -8.6387 YYY= 2.4666 ZZZ= 0.7900 XYY= 2.6816 XXY= 7.5810 XXZ= -1.8992 XZZ= -0.6196 YZZ= -1.6056 YYZ= 0.1203 XYZ= 0.5059 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -343.6500 YYYY= -173.6276 ZZZZ= -177.9662 XXXY= 20.2091 XXXZ= 3.6833 YYYX= 1.9077 YYYZ= 2.1187 ZZZX= -1.1546 ZZZY= -4.7108 XXYY= -82.2295 XXZZ= -83.7504 YYZZ= -60.4908 XXYZ= 5.2007 YYXZ= -1.1202 ZZXY= 0.4965 N-N= 2.826453243441D+02 E-N=-1.227340320403D+03 KE= 2.867208616006D+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 -0.008739763 -0.010640656 -0.019337386 2 1 0.013080729 -0.003627037 0.000222860 3 1 -0.007175554 0.013517927 -0.002376196 4 1 -0.005488779 -0.008736912 0.009747483 5 6 -0.004663154 0.018866276 0.001189562 6 1 -0.007194157 -0.003457585 0.012682744 7 1 -0.006325948 -0.003849965 -0.012854117 8 1 0.013180613 0.003865111 -0.001569182 9 6 0.022951078 0.001388345 -0.000695459 10 1 -0.002292427 0.014863066 0.000135521 11 1 -0.001897893 -0.007673927 -0.012744864 12 1 -0.001724625 -0.007297930 0.012363361 13 6 0.046833989 0.002521162 0.017533813 14 1 -0.001652816 -0.011405868 -0.009517447 15 1 -0.012904743 0.013872911 0.005832742 16 8 -0.030893318 -0.015912796 -0.008966442 17 1 0.003192303 0.010054302 0.000010346 18 7 -0.008285538 -0.006346425 0.008342660 ------------------------------------------------------------------- Cartesian Forces: Max 0.046833989 RMS 0.012243562 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.027703448 RMS 0.007554277 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=-1.90163897D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.07614386 RMS(Int)= 0.00437184 Iteration 2 RMS(Cart)= 0.00418635 RMS(Int)= 0.00066135 Iteration 3 RMS(Cart)= 0.00001826 RMS(Int)= 0.00066111 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00066111 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.01309 0.00000 0.03344 0.03344 2.05545 R2 2.02201 0.01513 0.00000 0.03868 0.03868 2.06068 R3 2.02201 0.01391 0.00000 0.03554 0.03554 2.05754 R4 2.91018 -0.01683 0.00000 -0.05534 -0.05534 2.85484 R5 2.02201 0.01438 0.00000 0.03675 0.03675 2.05876 R6 2.02201 0.01442 0.00000 0.03685 0.03685 2.05886 R7 2.02201 0.01318 0.00000 0.03368 0.03368 2.05569 R8 2.91018 -0.01621 0.00000 -0.05328 -0.05328 2.85689 R9 2.02201 0.01478 0.00000 0.03776 0.03776 2.05977 R10 2.02201 0.01466 0.00000 0.03745 0.03745 2.05946 R11 2.02201 0.01411 0.00000 0.03606 0.03606 2.05807 R12 2.91018 -0.01704 0.00000 -0.05600 -0.05600 2.85418 R13 2.02201 0.01370 0.00000 0.03501 0.03501 2.05702 R14 2.02201 0.01738 0.00000 0.04442 0.04442 2.06643 R15 2.70231 -0.02770 0.00000 -0.06459 -0.06459 2.63772 R16 2.91018 -0.00288 0.00000 -0.00947 -0.00947 2.90071 R17 1.81414 0.00646 0.00000 0.01125 0.01125 1.82539 A1 1.91063 0.00352 0.00000 0.02840 0.02842 1.93906 A2 1.91063 0.00118 0.00000 0.00018 -0.00003 1.91061 A3 1.91063 -0.00093 0.00000 -0.00404 -0.00413 1.90651 A4 1.91063 0.00298 0.00000 0.01431 0.01404 1.92468 A5 1.91063 -0.00319 0.00000 -0.01464 -0.01475 1.89588 A6 1.91063 -0.00355 0.00000 -0.02420 -0.02443 1.88620 A7 1.91063 0.00377 0.00000 0.02032 0.02003 1.93066 A8 1.91063 0.00464 0.00000 0.02945 0.02927 1.93990 A9 1.91063 -0.00423 0.00000 -0.02222 -0.02245 1.88819 A10 1.91063 0.00324 0.00000 0.01530 0.01496 1.92559 A11 1.91063 -0.00354 0.00000 -0.02156 -0.02185 1.88878 A12 1.91063 -0.00388 0.00000 -0.02129 -0.02153 1.88910 A13 1.91063 0.00312 0.00000 0.01853 0.01841 1.92904 A14 1.91063 0.00301 0.00000 0.01707 0.01693 1.92756 A15 1.91063 -0.00258 0.00000 -0.01374 -0.01387 1.89676 A16 1.91063 0.00309 0.00000 0.01591 0.01568 1.92631 A17 1.91063 -0.00330 0.00000 -0.01857 -0.01874 1.89189 A18 1.91063 -0.00334 0.00000 -0.01920 -0.01938 1.89125 A19 1.91063 0.00549 0.00000 0.02108 0.01969 1.93033 A20 1.91063 -0.00794 0.00000 -0.05971 -0.05788 1.85275 A21 1.91063 -0.00872 0.00000 -0.07016 -0.07018 1.84045 A22 1.91063 0.00287 0.00000 0.06812 0.06739 1.97802 A23 1.91063 -0.00869 0.00000 -0.03176 -0.03523 1.87541 A24 1.91063 0.01700 0.00000 0.07243 0.07170 1.98233 A25 1.91111 0.00200 0.00000 0.01117 0.01117 1.92227 A26 1.91063 -0.00094 0.00000 0.00027 0.00014 1.91078 A27 1.91063 -0.00166 0.00000 -0.01273 -0.01255 1.89808 A28 1.91063 0.00406 0.00000 0.03459 0.03455 1.94518 A29 1.91063 0.00191 0.00000 0.00209 0.00198 1.91262 A30 1.91063 -0.00109 0.00000 -0.00418 -0.00440 1.90623 A31 1.91063 -0.00228 0.00000 -0.02005 -0.01995 1.89068 D1 1.04526 -0.00147 0.00000 -0.02463 -0.02450 1.02076 D2 3.13965 -0.00072 0.00000 -0.02970 -0.02961 3.11004 D3 -1.04914 -0.00205 0.00000 -0.04087 -0.04090 -1.09003 D4 3.13965 0.00031 0.00000 -0.00130 -0.00131 3.13834 D5 -1.04914 0.00105 0.00000 -0.00636 -0.00642 -1.05555 D6 1.04526 -0.00027 0.00000 -0.01753 -0.01770 1.02756 D7 -1.04914 -0.00017 0.00000 -0.00756 -0.00748 -1.05661 D8 1.04526 0.00058 0.00000 -0.01263 -0.01259 1.03267 D9 3.13965 -0.00075 0.00000 -0.02379 -0.02387 3.11578 D10 1.04682 -0.00162 0.00000 -0.02292 -0.02288 1.02394 D11 -1.04757 -0.00018 0.00000 -0.00878 -0.00883 -1.05640 D12 3.14122 0.00211 0.00000 0.01705 0.01697 -3.12500 D13 3.14122 -0.00177 0.00000 -0.02484 -0.02479 3.11643 D14 1.04682 -0.00033 0.00000 -0.01070 -0.01073 1.03609 D15 -1.04757 0.00197 0.00000 0.01512 0.01506 -1.03251 D16 -1.04757 -0.00234 0.00000 -0.03235 -0.03224 -1.07981 D17 3.14122 -0.00090 0.00000 -0.01820 -0.01818 3.12304 D18 1.04682 0.00140 0.00000 0.00762 0.00762 1.05444 D19 1.04694 0.00113 0.00000 0.00886 0.00894 1.05588 D20 3.14134 0.00014 0.00000 0.00268 0.00268 -3.13916 D21 -1.04745 -0.00143 0.00000 -0.01343 -0.01350 -1.06095 D22 3.14134 0.00135 0.00000 0.01177 0.01181 -3.13004 D23 -1.04745 0.00036 0.00000 0.00559 0.00555 -1.04190 D24 1.04694 -0.00121 0.00000 -0.01052 -0.01063 1.03632 D25 -1.04745 0.00108 0.00000 0.00812 0.00822 -1.03923 D26 1.04694 0.00008 0.00000 0.00194 0.00197 1.04891 D27 3.14134 -0.00149 0.00000 -0.01417 -0.01422 3.12712 D28 3.06131 -0.00180 0.00000 -0.11111 -0.11150 2.94981 D29 0.96691 -0.00541 0.00000 -0.14208 -0.13928 0.82763 D30 -1.12748 -0.00693 0.00000 -0.18925 -0.19165 -1.31913 D31 3.14140 0.00057 0.00000 0.00947 0.00860 -3.13319 D32 1.04700 -0.00010 0.00000 -0.00949 -0.01045 1.03655 D33 -1.04739 -0.00037 0.00000 0.00278 0.00170 -1.04569 D34 -1.04739 -0.00337 0.00000 -0.02713 -0.02624 -1.07363 D35 3.14140 -0.00404 0.00000 -0.04608 -0.04529 3.09611 D36 1.04700 -0.00431 0.00000 -0.03381 -0.03313 1.01387 D37 1.04700 0.00523 0.00000 0.08121 0.08149 1.12850 D38 -1.04739 0.00455 0.00000 0.06225 0.06244 -0.98495 D39 3.14140 0.00428 0.00000 0.07452 0.07460 -3.06719 Item Value Threshold Converged? Maximum Force 0.027703 0.000015 NO RMS Force 0.007554 0.000010 NO Maximum Displacement 0.420304 0.000060 NO RMS Displacement 0.076448 0.000040 NO Predicted change in Energy=-1.098159D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.452668 0.612122 1.290612 2 1 0 0.633424 0.579737 1.340026 3 1 0 -0.814647 1.640699 1.279835 4 1 0 -0.870794 0.073851 2.139689 5 6 0 -0.418200 -1.503186 0.019662 6 1 0 -0.808917 -2.003214 0.905219 7 1 0 -0.783432 -1.986049 -0.886129 8 1 0 0.669467 -1.485942 0.026459 9 6 0 -2.423982 -0.063195 -0.008758 10 1 0 -2.765079 0.972037 -0.005643 11 1 0 -2.750637 -0.570426 -0.916347 12 1 0 -2.792015 -0.587581 0.871963 13 6 0 -0.396080 0.645982 -1.225374 14 1 0 -0.788858 0.080861 -2.068732 15 1 0 -0.808801 1.658558 -1.215093 16 8 0 0.993699 0.616718 -1.351761 17 1 0 1.396960 1.241061 -0.734798 18 7 0 -0.914082 -0.075041 0.026822 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087698 0.000000 3 H 1.090466 1.796155 0.000000 4 H 1.088805 1.777091 1.788159 0.000000 5 C 2.468001 2.681015 3.410165 2.680747 0.000000 6 H 2.667475 2.990157 3.663124 2.417012 1.089449 7 H 3.405598 3.680558 4.224415 3.661475 1.089499 8 H 2.694279 2.448221 3.680955 3.044849 1.087825 9 C 2.455706 3.402985 2.674638 2.654619 2.469320 10 H 2.675269 3.676214 2.429763 2.999584 3.411043 11 H 3.398492 4.226815 3.668835 3.645307 2.680749 12 H 2.662160 3.649020 3.006922 2.394935 2.683235 13 C 2.516850 2.765058 2.727771 3.446207 2.483853 14 H 3.417668 3.727116 3.694139 4.209225 2.647259 15 H 2.738689 3.126100 2.494999 3.710755 3.416696 16 O 3.012330 2.716042 3.353200 3.995155 2.892793 17 H 2.814067 2.307646 3.018221 3.842885 3.375634 18 N 1.510715 2.132608 2.126898 2.118550 1.511804 6 7 8 9 10 6 H 0.000000 7 H 1.791612 0.000000 8 H 1.795943 1.787132 0.000000 9 C 2.684671 2.675547 3.405125 0.000000 10 H 3.675372 3.667759 4.223600 1.089983 0.000000 11 H 3.023451 2.423798 3.663900 1.089819 1.791308 12 H 2.436760 3.013471 3.674750 1.089081 1.789784 13 C 3.424632 2.681924 2.692132 2.468901 2.684439 14 H 3.631550 2.381323 2.995231 2.633985 2.992654 15 H 4.231347 3.659512 3.689798 2.651129 2.400230 16 O 3.899670 3.185813 2.534915 3.734499 4.008328 17 H 4.252161 3.897596 2.923235 4.102172 4.233982 18 N 2.121437 2.121910 2.120913 1.510365 2.126879 11 12 13 14 15 11 H 0.000000 12 H 1.788871 0.000000 13 C 2.668161 3.414821 0.000000 14 H 2.366589 3.620378 1.088526 0.000000 15 H 2.971253 3.651586 1.093506 1.793941 0.000000 16 O 3.952081 4.552682 1.395820 1.994667 2.086412 17 H 4.529570 4.844907 1.951864 2.811270 2.295728 18 N 2.123183 2.122167 1.534990 2.105073 2.135135 16 17 18 16 O 0.000000 17 H 0.965954 0.000000 18 N 2.453294 2.766424 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 -0.496818 1.477535 -0.310315 2 1 0 0.323037 2.006281 0.170675 3 1 0 -0.466642 1.607704 -1.392564 4 1 0 -1.444134 1.838546 0.086874 5 6 0 -0.424581 -0.199079 1.499319 6 1 0 -1.358354 0.216388 1.876620 7 1 0 -0.371806 -1.268658 1.699883 8 1 0 0.434329 0.309367 1.931891 9 6 0 -1.556799 -0.713863 -0.633900 10 1 0 -1.515614 -0.560522 -1.712257 11 1 0 -1.479987 -1.774520 -0.395548 12 1 0 -2.477429 -0.299290 -0.225651 13 6 0 0.908137 -0.595839 -0.558829 14 1 0 0.880926 -1.650056 -0.289060 15 1 0 0.882195 -0.475974 -1.645436 16 8 0 2.062656 -0.074608 0.027446 17 1 0 2.237453 0.812156 -0.313382 18 7 0 -0.389265 0.003275 0.001535 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5469053 2.6456692 2.6292328 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 284.0986170264 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= 4.67D-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= 0.986020 0.163205 0.007191 -0.032804 Ang= 19.18 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-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -289.391606057 A.U. after 13 cycles NFock= 13 Conv=0.36D-09 -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 -0.001163848 -0.000954461 -0.004741013 2 1 0.001442844 0.000232967 0.000094206 3 1 0.000516673 0.000455027 0.000944142 4 1 0.000199625 0.000711182 0.001315760 5 6 -0.000261215 0.003027749 0.000248584 6 1 0.000492179 -0.001055831 -0.000167488 7 1 0.000386970 -0.001396840 0.000106482 8 1 0.000375480 -0.001008010 -0.000738266 9 6 0.003934120 0.000617955 -0.002288949 10 1 -0.001356031 -0.000075436 0.000062682 11 1 -0.001602042 0.000032873 0.000146620 12 1 -0.001110850 0.000010475 -0.000104347 13 6 0.016949600 0.002473345 -0.009305931 14 1 -0.002533089 0.000723932 -0.001477378 15 1 -0.001804312 0.000377898 0.002710271 16 8 -0.015319788 -0.005571972 0.009079917 17 1 0.002504520 0.004791499 -0.002315996 18 7 -0.001650837 -0.003392351 0.006430703 ------------------------------------------------------------------- Cartesian Forces: Max 0.016949600 RMS 0.004105217 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013355892 RMS 0.001985197 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= -1.01D-02 DEPred=-1.10D-02 R= 9.17D-01 TightC=F SS= 1.41D+00 RLast= 3.92D-01 DXNew= 5.0454D-01 1.1757D+00 Trust test= 9.17D-01 RLast= 3.92D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00230 0.00232 0.01280 Eigenvalues --- 0.04519 0.04767 0.04896 0.05266 0.05835 Eigenvalues --- 0.05880 0.05919 0.05933 0.05943 0.05962 Eigenvalues --- 0.06179 0.11056 0.13888 0.14287 0.14570 Eigenvalues --- 0.15882 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16789 Eigenvalues --- 0.23838 0.27888 0.28519 0.28519 0.29289 Eigenvalues --- 0.33720 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37291 0.41486 0.55371 RFO step: Lambda=-3.09504175D-03 EMin= 2.29835021D-03 Quartic linear search produced a step of 0.07311. Iteration 1 RMS(Cart)= 0.03544014 RMS(Int)= 0.00305634 Iteration 2 RMS(Cart)= 0.00288204 RMS(Int)= 0.00010585 Iteration 3 RMS(Cart)= 0.00002450 RMS(Int)= 0.00010404 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00010404 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05545 0.00144 0.00244 0.00506 0.00751 2.06296 R2 2.06068 0.00025 0.00283 0.00187 0.00470 2.06538 R3 2.05754 0.00060 0.00260 0.00275 0.00535 2.06290 R4 2.85484 -0.00149 -0.00405 -0.00710 -0.01114 2.84370 R5 2.05876 0.00017 0.00269 0.00159 0.00428 2.06304 R6 2.05886 0.00040 0.00269 0.00224 0.00493 2.06379 R7 2.05569 0.00036 0.00246 0.00202 0.00448 2.06017 R8 2.85689 0.00074 -0.00390 0.00115 -0.00275 2.85415 R9 2.05977 0.00035 0.00276 0.00213 0.00489 2.06466 R10 2.05946 0.00034 0.00274 0.00210 0.00483 2.06429 R11 2.05807 0.00029 0.00264 0.00189 0.00453 2.06259 R12 2.85418 0.00019 -0.00409 -0.00094 -0.00503 2.84914 R13 2.05702 0.00168 0.00256 0.00580 0.00836 2.06538 R14 2.06643 0.00106 0.00325 0.00431 0.00756 2.07399 R15 2.63772 -0.01336 -0.00472 -0.03621 -0.04093 2.59679 R16 2.90071 0.00231 -0.00069 0.00822 0.00752 2.90824 R17 1.82539 0.00266 0.00082 0.00540 0.00623 1.83162 A1 1.93906 -0.00078 0.00208 -0.00692 -0.00483 1.93422 A2 1.91061 -0.00066 0.00000 -0.00352 -0.00352 1.90708 A3 1.90651 -0.00037 -0.00030 -0.00344 -0.00374 1.90276 A4 1.92468 -0.00130 0.00103 -0.00612 -0.00517 1.91951 A5 1.89588 0.00133 -0.00108 0.00784 0.00673 1.90261 A6 1.88620 0.00187 -0.00179 0.01281 0.01098 1.89719 A7 1.93066 -0.00134 0.00146 -0.00803 -0.00662 1.92404 A8 1.93990 -0.00093 0.00214 -0.00380 -0.00170 1.93820 A9 1.88819 0.00131 -0.00164 0.00869 0.00701 1.89520 A10 1.92559 -0.00140 0.00109 -0.01036 -0.00930 1.91629 A11 1.88878 0.00156 -0.00160 0.00886 0.00722 1.89600 A12 1.88910 0.00099 -0.00157 0.00574 0.00413 1.89323 A13 1.92904 -0.00144 0.00135 -0.00763 -0.00635 1.92269 A14 1.92756 -0.00125 0.00124 -0.00858 -0.00736 1.92020 A15 1.89676 0.00141 -0.00101 0.00890 0.00784 1.90460 A16 1.92631 -0.00139 0.00115 -0.00890 -0.00779 1.91852 A17 1.89189 0.00187 -0.00137 0.01211 0.01068 1.90258 A18 1.89125 0.00095 -0.00142 0.00507 0.00362 1.89487 A19 1.93033 -0.00044 0.00144 0.00081 0.00180 1.93212 A20 1.85275 0.00310 -0.00423 0.02850 0.02430 1.87705 A21 1.84045 0.00055 -0.00513 0.00137 -0.00364 1.83681 A22 1.97802 0.00301 0.00493 0.01384 0.01829 1.99631 A23 1.87541 -0.00049 -0.00258 -0.01796 -0.02083 1.85458 A24 1.98233 -0.00584 0.00524 -0.02644 -0.02127 1.96106 A25 1.92227 0.00328 0.00082 0.02158 0.02240 1.94467 A26 1.91078 0.00004 0.00001 0.00268 0.00244 1.91321 A27 1.89808 0.00144 -0.00092 0.01678 0.01575 1.91383 A28 1.94518 -0.00158 0.00253 -0.02124 -0.01867 1.92651 A29 1.91262 -0.00002 0.00015 0.01074 0.01078 1.92340 A30 1.90623 0.00052 -0.00032 -0.00309 -0.00343 1.90280 A31 1.89068 -0.00038 -0.00146 -0.00542 -0.00677 1.88391 D1 1.02076 -0.00028 -0.00179 -0.01378 -0.01557 1.00519 D2 3.11004 0.00057 -0.00216 0.01095 0.00884 3.11888 D3 -1.09003 0.00007 -0.00299 0.00206 -0.00098 -1.09101 D4 3.13834 -0.00064 -0.00010 -0.01951 -0.01963 3.11872 D5 -1.05555 0.00022 -0.00047 0.00522 0.00478 -1.05077 D6 1.02756 -0.00029 -0.00129 -0.00367 -0.00504 1.02252 D7 -1.05661 -0.00037 -0.00055 -0.01504 -0.01557 -1.07218 D8 1.03267 0.00049 -0.00092 0.00969 0.00884 1.04151 D9 3.11578 -0.00002 -0.00175 0.00080 -0.00098 3.11480 D10 1.02394 0.00099 -0.00167 -0.01695 -0.01862 1.00532 D11 -1.05640 -0.00077 -0.00065 -0.04556 -0.04619 -1.10259 D12 -3.12500 -0.00061 0.00124 -0.04348 -0.04226 3.11593 D13 3.11643 0.00101 -0.00181 -0.01658 -0.01838 3.09805 D14 1.03609 -0.00075 -0.00078 -0.04518 -0.04595 0.99014 D15 -1.03251 -0.00058 0.00110 -0.04311 -0.04202 -1.07453 D16 -1.07981 0.00078 -0.00236 -0.02071 -0.02306 -1.10287 D17 3.12304 -0.00099 -0.00133 -0.04932 -0.05063 3.07241 D18 1.05444 -0.00082 0.00056 -0.04724 -0.04671 1.00773 D19 1.05588 -0.00084 0.00065 -0.01718 -0.01659 1.03929 D20 -3.13916 0.00006 0.00020 0.00256 0.00280 -3.13636 D21 -1.06095 0.00044 -0.00099 0.00183 0.00083 -1.06012 D22 -3.13004 -0.00067 0.00086 -0.01412 -0.01330 3.13985 D23 -1.04190 0.00023 0.00041 0.00562 0.00609 -1.03580 D24 1.03632 0.00062 -0.00078 0.00489 0.00412 1.04043 D25 -1.03923 -0.00071 0.00060 -0.01495 -0.01440 -1.05363 D26 1.04891 0.00019 0.00014 0.00479 0.00499 1.05390 D27 3.12712 0.00057 -0.00104 0.00405 0.00301 3.13014 D28 2.94981 -0.00152 -0.00815 -0.17346 -0.18129 2.76852 D29 0.82763 -0.00492 -0.01018 -0.20235 -0.21271 0.61492 D30 -1.31913 -0.00201 -0.01401 -0.16807 -0.18222 -1.50136 D31 -3.13319 0.00001 0.00063 -0.01828 -0.01775 3.13224 D32 1.03655 0.00063 -0.00076 -0.00589 -0.00676 1.02979 D33 -1.04569 0.00058 0.00012 -0.01389 -0.01382 -1.05951 D34 -1.07363 -0.00046 -0.00192 -0.02528 -0.02725 -1.10087 D35 3.09611 0.00016 -0.00331 -0.01289 -0.01625 3.07986 D36 1.01387 0.00012 -0.00242 -0.02089 -0.02331 0.99056 D37 1.12850 -0.00105 0.00596 -0.03985 -0.03379 1.09471 D38 -0.98495 -0.00043 0.00456 -0.02746 -0.02280 -1.00775 D39 -3.06719 -0.00048 0.00545 -0.03546 -0.02985 -3.09705 Item Value Threshold Converged? Maximum Force 0.013356 0.000015 NO RMS Force 0.001985 0.000010 NO Maximum Displacement 0.199599 0.000060 NO RMS Displacement 0.034833 0.000040 NO Predicted change in Energy=-1.772656D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.445322 0.602645 1.285026 2 1 0 0.644475 0.554379 1.326919 3 1 0 -0.788004 1.640386 1.270761 4 1 0 -0.862397 0.083970 2.150299 5 6 0 -0.425409 -1.514634 0.024619 6 1 0 -0.787508 -2.014247 0.925236 7 1 0 -0.814787 -2.012417 -0.866053 8 1 0 0.664308 -1.503077 -0.005527 9 6 0 -2.425417 -0.056922 -0.021905 10 1 0 -2.762867 0.982229 -0.019359 11 1 0 -2.757575 -0.558422 -0.933747 12 1 0 -2.816525 -0.578936 0.853228 13 6 0 -0.383372 0.637328 -1.213159 14 1 0 -0.765831 0.066705 -2.063251 15 1 0 -0.819071 1.644470 -1.194353 16 8 0 0.988853 0.614122 -1.282299 17 1 0 1.380880 1.346684 -0.783188 18 7 0 -0.919073 -0.087273 0.034404 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091670 0.000000 3 H 1.092951 1.798489 0.000000 4 H 1.091637 1.780422 1.789288 0.000000 5 C 2.464121 2.668605 3.411524 2.695368 0.000000 6 H 2.663580 2.968125 3.670930 2.430823 1.091714 7 H 3.406199 3.677909 4.231981 3.673620 1.092108 8 H 2.707558 2.451312 3.690458 3.081742 1.090195 9 C 2.462493 3.408409 2.689417 2.679805 2.475302 10 H 2.686358 3.688563 2.449013 3.020939 3.420521 11 H 3.408452 4.233543 3.684267 3.676372 2.696629 12 H 2.684247 3.672507 3.035559 2.437304 2.698066 13 C 2.499194 2.741414 2.709191 3.442169 2.482901 14 H 3.406012 3.704058 3.686814 4.214692 2.641159 15 H 2.715218 3.112407 2.465313 3.691034 3.408929 16 O 2.940774 2.632525 3.275448 3.935851 2.870501 17 H 2.857642 2.371200 3.001504 3.902831 3.478846 18 N 1.504820 2.127674 2.128512 2.123570 1.510350 6 7 8 9 10 6 H 0.000000 7 H 1.791498 0.000000 8 H 1.798718 1.785400 0.000000 9 C 2.722305 2.670332 3.411456 0.000000 10 H 3.711221 3.671485 4.233493 1.092571 0.000000 11 H 3.075127 2.427572 3.669230 1.092377 1.791574 12 H 2.486405 3.002957 3.702390 1.091477 1.789280 13 C 3.430293 2.706981 2.671580 2.463943 2.684420 14 H 3.641687 2.399672 2.956982 2.633743 3.000638 15 H 4.228458 3.671596 3.677060 2.617196 2.365907 16 O 3.864841 3.213267 2.493594 3.700829 3.975666 17 H 4.349308 4.013899 3.039634 4.127658 4.229290 18 N 2.126997 2.127881 2.124427 1.507702 2.132205 11 12 13 14 15 11 H 0.000000 12 H 1.788065 0.000000 13 C 2.672963 3.416063 0.000000 14 H 2.373522 3.623265 1.092951 0.000000 15 H 2.945920 3.622974 1.097508 1.801988 0.000000 16 O 3.941075 4.523800 1.374161 1.997115 2.082772 17 H 4.558389 4.899395 1.949525 2.808074 2.257768 18 N 2.130584 2.124271 1.538972 2.108874 2.125742 16 17 18 16 O 0.000000 17 H 0.969249 0.000000 18 N 2.421950 2.830984 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 -0.436213 1.479661 -0.310301 2 1 0 0.399129 1.974448 0.188832 3 1 0 -0.376252 1.613762 -1.393335 4 1 0 -1.375036 1.891198 0.065093 5 6 0 -0.443652 -0.191148 1.500841 6 1 0 -1.350532 0.279871 1.884964 7 1 0 -0.457243 -1.263072 1.709394 8 1 0 0.447246 0.259009 1.939228 9 6 0 -1.560950 -0.684113 -0.652239 10 1 0 -1.504942 -0.532968 -1.732855 11 1 0 -1.519121 -1.750376 -0.418529 12 1 0 -2.485083 -0.253832 -0.262165 13 6 0 0.899719 -0.619671 -0.542813 14 1 0 0.848004 -1.674598 -0.261749 15 1 0 0.858735 -0.506333 -1.633684 16 8 0 2.025608 -0.090202 0.040587 17 1 0 2.315175 0.714795 -0.415018 18 7 0 -0.394052 0.008762 0.004601 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5392021 2.6779882 2.6676143 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 284.8560927972 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= 0.999923 0.000976 0.003873 0.011780 Ang= 1.43 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-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -289.393751427 A.U. after 13 cycles NFock= 13 Conv=0.31D-09 -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 0.000800046 -0.000103516 0.000390293 2 1 -0.001374551 0.000296326 -0.000264846 3 1 0.000496286 -0.001112818 0.000433743 4 1 0.000312715 0.001042813 -0.000619996 5 6 -0.000259301 -0.000363077 -0.000029359 6 1 0.000714130 0.000219282 -0.001086533 7 1 0.000207585 0.000195968 0.001155571 8 1 -0.001107532 -0.000052355 0.000124086 9 6 0.000334468 -0.000604763 0.000159044 10 1 0.000172383 -0.001295446 0.000196285 11 1 0.000213405 0.000616414 0.001123329 12 1 -0.000215048 0.000553201 -0.001026480 13 6 0.003387958 0.003281230 -0.006915105 14 1 -0.001216920 0.001736899 0.000333105 15 1 0.000133104 -0.001596089 0.000436357 16 8 0.000367239 -0.000558042 0.005405086 17 1 -0.000455219 0.000437505 -0.003176704 18 7 -0.002510747 -0.002693531 0.003362125 ------------------------------------------------------------------- Cartesian Forces: Max 0.006915105 RMS 0.001713117 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005501651 RMS 0.000898670 Search for a local minimum. Step number 3 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 DE= -2.15D-03 DEPred=-1.77D-03 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 3.71D-01 DXNew= 8.4853D-01 1.1136D+00 Trust test= 1.21D+00 RLast= 3.71D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00229 0.00230 0.00232 0.00235 0.00817 Eigenvalues --- 0.04666 0.04771 0.04924 0.05408 0.05789 Eigenvalues --- 0.05822 0.05855 0.05861 0.05874 0.05912 Eigenvalues --- 0.06255 0.10763 0.13884 0.14281 0.14598 Eigenvalues --- 0.15836 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16065 0.16734 Eigenvalues --- 0.23176 0.27525 0.28519 0.28783 0.29126 Eigenvalues --- 0.37172 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37285 Eigenvalues --- 0.38175 0.41375 0.56017 RFO step: Lambda=-8.66987129D-04 EMin= 2.28749092D-03 Quartic linear search produced a step of 0.52951. Iteration 1 RMS(Cart)= 0.03547279 RMS(Int)= 0.00386833 Iteration 2 RMS(Cart)= 0.00352902 RMS(Int)= 0.00008699 Iteration 3 RMS(Cart)= 0.00004108 RMS(Int)= 0.00007835 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007835 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06296 -0.00140 0.00397 -0.00696 -0.00299 2.05997 R2 2.06538 -0.00122 0.00249 -0.00521 -0.00272 2.06266 R3 2.06290 -0.00111 0.00283 -0.00506 -0.00223 2.06066 R4 2.84370 0.00008 -0.00590 0.00223 -0.00367 2.84003 R5 2.06304 -0.00123 0.00227 -0.00520 -0.00293 2.06011 R6 2.06379 -0.00111 0.00261 -0.00489 -0.00228 2.06150 R7 2.06017 -0.00111 0.00237 -0.00486 -0.00249 2.05768 R8 2.85415 -0.00015 -0.00145 -0.00153 -0.00298 2.85117 R9 2.06466 -0.00129 0.00259 -0.00557 -0.00298 2.06168 R10 2.06429 -0.00129 0.00256 -0.00556 -0.00300 2.06129 R11 2.06259 -0.00101 0.00240 -0.00440 -0.00201 2.06059 R12 2.84914 -0.00054 -0.00266 -0.00294 -0.00561 2.84354 R13 2.06538 -0.00074 0.00443 -0.00454 -0.00011 2.06526 R14 2.07399 -0.00151 0.00400 -0.00711 -0.00311 2.07088 R15 2.59679 -0.00020 -0.02167 0.01012 -0.01155 2.58524 R16 2.90824 0.00550 0.00398 0.02622 0.03021 2.93844 R17 1.83162 -0.00149 0.00330 -0.00563 -0.00233 1.82928 A1 1.93422 -0.00025 -0.00256 -0.00143 -0.00398 1.93024 A2 1.90708 0.00001 -0.00187 0.00354 0.00168 1.90876 A3 1.90276 -0.00025 -0.00198 -0.00098 -0.00296 1.89981 A4 1.91951 -0.00058 -0.00274 -0.00402 -0.00681 1.91270 A5 1.90261 0.00047 0.00356 0.00064 0.00418 1.90679 A6 1.89719 0.00063 0.00582 0.00235 0.00814 1.90533 A7 1.92404 -0.00043 -0.00350 -0.00139 -0.00492 1.91912 A8 1.93820 -0.00031 -0.00090 -0.00239 -0.00330 1.93490 A9 1.89520 0.00057 0.00371 0.00178 0.00547 1.90067 A10 1.91629 -0.00001 -0.00493 0.00448 -0.00045 1.91584 A11 1.89600 0.00029 0.00382 0.00015 0.00396 1.89996 A12 1.89323 -0.00008 0.00218 -0.00264 -0.00046 1.89276 A13 1.92269 -0.00015 -0.00336 0.00087 -0.00253 1.92016 A14 1.92020 -0.00048 -0.00390 -0.00153 -0.00545 1.91475 A15 1.90460 0.00016 0.00415 -0.00156 0.00256 1.90716 A16 1.91852 -0.00043 -0.00413 -0.00075 -0.00490 1.91361 A17 1.90258 0.00010 0.00566 -0.00311 0.00252 1.90509 A18 1.89487 0.00083 0.00192 0.00613 0.00803 1.90290 A19 1.93212 -0.00070 0.00095 -0.01179 -0.01117 1.92095 A20 1.87705 0.00156 0.01287 0.01329 0.02608 1.90313 A21 1.83681 -0.00008 -0.00193 -0.00185 -0.00366 1.83315 A22 1.99631 0.00052 0.00968 -0.00190 0.00743 2.00374 A23 1.85458 0.00044 -0.01103 0.00348 -0.00759 1.84699 A24 1.96106 -0.00185 -0.01126 -0.00188 -0.01314 1.94792 A25 1.94467 0.00048 0.01186 -0.00232 0.00954 1.95421 A26 1.91321 0.00019 0.00129 -0.00271 -0.00156 1.91165 A27 1.91383 0.00025 0.00834 -0.00180 0.00649 1.92033 A28 1.92651 -0.00060 -0.00989 0.00054 -0.00935 1.91716 A29 1.92340 -0.00051 0.00571 -0.00830 -0.00264 1.92076 A30 1.90280 0.00013 -0.00182 0.00133 -0.00051 1.90229 A31 1.88391 0.00054 -0.00359 0.01108 0.00756 1.89147 D1 1.00519 0.00021 -0.00824 0.00562 -0.00261 1.00258 D2 3.11888 -0.00013 0.00468 -0.00748 -0.00276 3.11612 D3 -1.09101 0.00032 -0.00052 0.00536 0.00480 -1.08621 D4 3.11872 0.00005 -0.01039 0.00366 -0.00674 3.11198 D5 -1.05077 -0.00030 0.00253 -0.00944 -0.00689 -1.05766 D6 1.02252 0.00015 -0.00267 0.00340 0.00068 1.02319 D7 -1.07218 -0.00001 -0.00824 0.00056 -0.00766 -1.07984 D8 1.04151 -0.00036 0.00468 -0.01254 -0.00781 1.03370 D9 3.11480 0.00009 -0.00052 0.00030 -0.00025 3.11456 D10 1.00532 0.00011 -0.00986 -0.01601 -0.02587 0.97945 D11 -1.10259 0.00000 -0.02446 -0.00679 -0.03124 -1.13383 D12 3.11593 -0.00044 -0.02238 -0.01619 -0.03859 3.07734 D13 3.09805 0.00009 -0.00973 -0.01657 -0.02629 3.07176 D14 0.99014 -0.00002 -0.02433 -0.00734 -0.03166 0.95848 D15 -1.07453 -0.00045 -0.02225 -0.01675 -0.03901 -1.11354 D16 -1.10287 0.00020 -0.01221 -0.01262 -0.02483 -1.12770 D17 3.07241 0.00009 -0.02681 -0.00340 -0.03020 3.04220 D18 1.00773 -0.00035 -0.02473 -0.01280 -0.03755 0.97019 D19 1.03929 -0.00016 -0.00879 -0.01713 -0.02593 1.01336 D20 -3.13636 -0.00008 0.00148 -0.02690 -0.02539 3.12144 D21 -1.06012 0.00010 0.00044 -0.02340 -0.02299 -1.08311 D22 3.13985 -0.00018 -0.00704 -0.01888 -0.02594 3.11391 D23 -1.03580 -0.00011 0.00323 -0.02866 -0.02540 -1.06120 D24 1.04043 0.00008 0.00218 -0.02516 -0.02300 1.01744 D25 -1.05363 -0.00016 -0.00763 -0.01800 -0.02564 -1.07927 D26 1.05390 -0.00008 0.00264 -0.02777 -0.02509 1.02881 D27 3.13014 0.00010 0.00160 -0.02428 -0.02269 3.10744 D28 2.76852 -0.00137 -0.09599 -0.11056 -0.20625 2.56227 D29 0.61492 -0.00199 -0.11263 -0.10405 -0.21699 0.39793 D30 -1.50136 -0.00153 -0.09649 -0.10578 -0.20226 -1.70362 D31 3.13224 0.00034 -0.00940 0.00355 -0.00587 3.12637 D32 1.02979 0.00039 -0.00358 0.00571 0.00209 1.03188 D33 -1.05951 0.00062 -0.00732 0.00847 0.00114 -1.05837 D34 -1.10087 -0.00029 -0.01443 -0.00915 -0.02363 -1.12451 D35 3.07986 -0.00024 -0.00861 -0.00699 -0.01567 3.06419 D36 0.99056 -0.00001 -0.01234 -0.00423 -0.01662 0.97394 D37 1.09471 -0.00054 -0.01789 -0.01029 -0.02810 1.06661 D38 -1.00775 -0.00048 -0.01207 -0.00813 -0.02013 -1.02788 D39 -3.09705 -0.00025 -0.01581 -0.00537 -0.02108 -3.11813 Item Value Threshold Converged? Maximum Force 0.005502 0.000015 NO RMS Force 0.000899 0.000010 NO Maximum Displacement 0.193964 0.000060 NO RMS Displacement 0.035412 0.000040 NO Predicted change in Energy=-7.794103D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.447605 0.592144 1.290280 2 1 0 0.640112 0.533276 1.331511 3 1 0 -0.775512 1.633140 1.276144 4 1 0 -0.870218 0.087478 2.159652 5 6 0 -0.438696 -1.523003 0.034446 6 1 0 -0.779169 -2.015937 0.945240 7 1 0 -0.849163 -2.030770 -0.839483 8 1 0 0.648804 -1.517159 -0.019992 9 6 0 -2.426963 -0.059873 -0.024544 10 1 0 -2.764788 0.977165 0.001776 11 1 0 -2.755820 -0.536343 -0.949016 12 1 0 -2.832769 -0.600618 0.830981 13 6 0 -0.361750 0.636997 -1.210480 14 1 0 -0.739733 0.069074 -2.064296 15 1 0 -0.808049 1.637777 -1.197389 16 8 0 1.006000 0.618743 -1.232541 17 1 0 1.384742 1.439351 -0.885829 18 7 0 -0.924062 -0.094449 0.041193 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090089 0.000000 3 H 1.091511 1.793532 0.000000 4 H 1.090457 1.779227 1.782870 0.000000 5 C 2.459887 2.659791 3.408298 2.701177 0.000000 6 H 2.651617 2.943137 3.664052 2.430523 1.090162 7 H 3.402472 3.674981 4.231493 3.671815 1.090900 8 H 2.714421 2.455793 3.692293 3.103729 1.088877 9 C 2.464091 3.405534 2.699143 2.686239 2.469299 10 H 2.679145 3.682197 2.451843 3.006221 3.415057 11 H 3.408193 4.228148 3.685052 3.688965 2.703657 12 H 2.706038 3.687431 3.069226 2.467884 2.686419 13 C 2.502635 2.734265 2.710498 3.452289 2.494266 14 H 3.407656 3.694720 3.688647 4.226003 2.651424 15 H 2.722456 3.116477 2.473751 3.698245 3.412384 16 O 2.911752 2.591436 3.239797 3.912724 2.877408 17 H 2.968284 2.508394 3.062414 4.023352 3.598245 18 N 1.502877 2.122640 2.128787 2.126938 1.508772 6 7 8 9 10 6 H 0.000000 7 H 1.786157 0.000000 8 H 1.794312 1.783050 0.000000 9 C 2.735305 2.652926 3.403534 0.000000 10 H 3.713687 3.664016 4.227853 1.090993 0.000000 11 H 3.112002 2.425006 3.662861 1.090788 1.787398 12 H 2.496689 2.961500 3.699399 1.090415 1.783704 13 C 3.443752 2.737187 2.660615 2.481366 2.712909 14 H 3.661439 2.433410 2.936554 2.650275 3.032183 15 H 4.235720 3.686193 3.669102 2.622683 2.388145 16 O 3.856307 3.258227 2.481924 3.702028 3.983824 17 H 4.469266 4.127253 3.167370 4.185521 4.268497 18 N 2.128477 2.128507 2.121734 1.504735 2.130301 11 12 13 14 15 11 H 0.000000 12 H 1.782818 0.000000 13 C 2.678929 3.435868 0.000000 14 H 2.382223 3.634819 1.092890 0.000000 15 H 2.929555 3.636507 1.095862 1.793606 0.000000 16 O 3.945364 4.525606 1.368049 2.010357 2.080971 17 H 4.588204 4.989620 1.949206 2.789236 2.223686 18 N 2.128643 2.126766 1.554958 2.119858 2.132639 16 17 18 16 O 0.000000 17 H 0.968014 0.000000 18 N 2.419955 2.922754 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 -0.411053 1.461114 -0.387749 2 1 0 0.422566 1.963478 0.103175 3 1 0 -0.324102 1.543885 -1.472638 4 1 0 -1.348366 1.912248 -0.060612 5 6 0 -0.478003 -0.111237 1.502825 6 1 0 -1.366047 0.414780 1.853733 7 1 0 -0.541277 -1.167284 1.768957 8 1 0 0.424264 0.322969 1.930646 9 6 0 -1.562951 -0.703088 -0.634940 10 1 0 -1.505352 -0.590523 -1.718581 11 1 0 -1.525280 -1.759730 -0.366786 12 1 0 -2.491792 -0.264854 -0.268589 13 6 0 0.913967 -0.659364 -0.493006 14 1 0 0.846959 -1.697483 -0.158003 15 1 0 0.879066 -0.614509 -1.587393 16 8 0 2.017274 -0.078915 0.070335 17 1 0 2.419918 0.577972 -0.515692 18 7 0 -0.400072 0.009403 0.000904 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5494643 2.6697126 2.6611235 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 284.6962836819 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= 4.64D-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= 0.999619 0.026352 0.006709 0.004793 Ang= 3.16 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-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -289.394571942 A.U. after 13 cycles NFock= 13 Conv=0.25D-09 -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 0.001220303 0.000417743 0.001115444 2 1 -0.000439813 0.000300901 -0.000461434 3 1 -0.000041990 -0.000163895 -0.000198021 4 1 -0.000329762 -0.000153432 -0.000482833 5 6 0.000427613 -0.000338011 -0.001051092 6 1 0.000100340 0.000284847 0.000036302 7 1 -0.000150038 0.000264295 0.000149440 8 1 0.000059393 0.000039284 0.000336764 9 6 -0.000152802 0.000416434 -0.000364956 10 1 0.000105196 -0.000067041 0.000043907 11 1 0.000176064 0.000045643 -0.000000870 12 1 0.000419368 -0.000009772 -0.000034533 13 6 -0.003196881 0.001416221 -0.002522015 14 1 -0.000491301 -0.000096696 0.000476740 15 1 0.000435391 -0.000659195 0.000610430 16 8 0.003353852 -0.000456317 0.002259562 17 1 -0.000934006 -0.000397838 -0.000753126 18 7 -0.000560926 -0.000843171 0.000840290 ------------------------------------------------------------------- Cartesian Forces: Max 0.003353852 RMS 0.000923720 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002519842 RMS 0.000509665 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 Swapping is turned off. Update second derivatives using D2CorX and points 3 4 DE= -8.21D-04 DEPred=-7.79D-04 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 3.89D-01 DXNew= 1.4270D+00 1.1668D+00 Trust test= 1.05D+00 RLast= 3.89D-01 DXMaxT set to 1.17D+00 ITU= 1 1 1 0 Eigenvalues --- 0.00226 0.00231 0.00233 0.00239 0.00696 Eigenvalues --- 0.04728 0.04778 0.04893 0.05455 0.05757 Eigenvalues --- 0.05792 0.05799 0.05821 0.05832 0.05888 Eigenvalues --- 0.06423 0.10516 0.13801 0.14382 0.14526 Eigenvalues --- 0.15948 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16017 0.16152 0.17258 Eigenvalues --- 0.22467 0.28148 0.28518 0.28902 0.29702 Eigenvalues --- 0.37131 0.37219 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37286 Eigenvalues --- 0.37699 0.41783 0.55849 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-5.42982309D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.17599 -0.17599 Iteration 1 RMS(Cart)= 0.01350977 RMS(Int)= 0.00038050 Iteration 2 RMS(Cart)= 0.00041597 RMS(Int)= 0.00002762 Iteration 3 RMS(Cart)= 0.00000057 RMS(Int)= 0.00002762 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05997 -0.00047 -0.00053 -0.00113 -0.00166 2.05831 R2 2.06266 -0.00014 -0.00048 -0.00010 -0.00057 2.06208 R3 2.06066 -0.00019 -0.00039 -0.00025 -0.00064 2.06002 R4 2.84003 0.00029 -0.00065 0.00066 0.00001 2.84004 R5 2.06011 -0.00013 -0.00052 -0.00008 -0.00059 2.05951 R6 2.06150 -0.00019 -0.00040 -0.00025 -0.00065 2.06085 R7 2.05768 0.00004 -0.00044 0.00045 0.00001 2.05769 R8 2.85117 -0.00009 -0.00052 -0.00079 -0.00131 2.84985 R9 2.06168 -0.00010 -0.00052 0.00005 -0.00048 2.06120 R10 2.06129 -0.00007 -0.00053 0.00012 -0.00041 2.06088 R11 2.06059 -0.00018 -0.00035 -0.00023 -0.00059 2.06000 R12 2.84354 -0.00052 -0.00099 -0.00259 -0.00358 2.83996 R13 2.06526 -0.00015 -0.00002 -0.00012 -0.00014 2.06513 R14 2.07088 -0.00077 -0.00055 -0.00200 -0.00255 2.06833 R15 2.58524 0.00241 -0.00203 0.00592 0.00389 2.58913 R16 2.93844 -0.00045 0.00532 -0.00202 0.00330 2.94175 R17 1.82928 -0.00097 -0.00041 -0.00188 -0.00229 1.82699 A1 1.93024 0.00011 -0.00070 0.00013 -0.00057 1.92967 A2 1.90876 0.00059 0.00029 0.00609 0.00638 1.91514 A3 1.89981 -0.00017 -0.00052 -0.00083 -0.00135 1.89845 A4 1.91270 0.00035 -0.00120 0.00169 0.00049 1.91319 A5 1.90679 -0.00022 0.00074 -0.00260 -0.00187 1.90491 A6 1.90533 -0.00067 0.00143 -0.00459 -0.00316 1.90217 A7 1.91912 0.00025 -0.00087 0.00169 0.00082 1.91994 A8 1.93490 -0.00002 -0.00058 -0.00142 -0.00200 1.93290 A9 1.90067 -0.00031 0.00096 -0.00328 -0.00232 1.89835 A10 1.91584 0.00028 -0.00008 0.00384 0.00376 1.91960 A11 1.89996 -0.00026 0.00070 -0.00132 -0.00063 1.89933 A12 1.89276 0.00005 -0.00008 0.00039 0.00031 1.89307 A13 1.92016 0.00012 -0.00044 0.00160 0.00115 1.92131 A14 1.91475 0.00024 -0.00096 0.00158 0.00062 1.91537 A15 1.90716 0.00001 0.00045 0.00024 0.00069 1.90785 A16 1.91361 0.00028 -0.00086 0.00173 0.00087 1.91448 A17 1.90509 -0.00013 0.00044 -0.00086 -0.00042 1.90468 A18 1.90290 -0.00053 0.00141 -0.00436 -0.00295 1.89995 A19 1.92095 0.00008 -0.00197 0.00611 0.00406 1.92502 A20 1.90313 0.00127 0.00459 0.01032 0.01485 1.91798 A21 1.83315 -0.00010 -0.00064 -0.00341 -0.00399 1.82916 A22 2.00374 0.00067 0.00131 0.00213 0.00330 2.00704 A23 1.84699 0.00049 -0.00134 -0.00136 -0.00273 1.84426 A24 1.94792 -0.00252 -0.00231 -0.01464 -0.01697 1.93095 A25 1.95421 -0.00109 0.00168 -0.00767 -0.00599 1.94821 A26 1.91165 0.00014 -0.00027 0.00217 0.00187 1.91352 A27 1.92033 -0.00003 0.00114 0.00246 0.00360 1.92393 A28 1.91716 0.00000 -0.00165 -0.00155 -0.00320 1.91396 A29 1.92076 0.00021 -0.00046 0.00357 0.00309 1.92385 A30 1.90229 -0.00036 -0.00009 -0.00572 -0.00582 1.89647 A31 1.89147 0.00003 0.00133 -0.00105 0.00029 1.89177 D1 1.00258 -0.00006 -0.00046 0.02362 0.02316 1.02574 D2 3.11612 0.00027 -0.00049 0.03099 0.03051 -3.13655 D3 -1.08621 0.00029 0.00085 0.03026 0.03110 -1.05511 D4 3.11198 -0.00017 -0.00119 0.02170 0.02051 3.13249 D5 -1.05766 0.00016 -0.00121 0.02907 0.02786 -1.02980 D6 1.02319 0.00018 0.00012 0.02834 0.02845 1.05164 D7 -1.07984 -0.00028 -0.00135 0.01943 0.01809 -1.06175 D8 1.03370 0.00005 -0.00137 0.02681 0.02544 1.05914 D9 3.11456 0.00007 -0.00004 0.02607 0.02603 3.14059 D10 0.97945 0.00006 -0.00455 0.00874 0.00419 0.98364 D11 -1.13383 -0.00012 -0.00550 0.00203 -0.00347 -1.13730 D12 3.07734 -0.00007 -0.00679 0.00466 -0.00213 3.07521 D13 3.07176 0.00003 -0.00463 0.00807 0.00345 3.07521 D14 0.95848 -0.00015 -0.00557 0.00137 -0.00421 0.95427 D15 -1.11354 -0.00010 -0.00686 0.00400 -0.00287 -1.11640 D16 -1.12770 0.00024 -0.00437 0.01216 0.00780 -1.11990 D17 3.04220 0.00006 -0.00532 0.00546 0.00014 3.04234 D18 0.97019 0.00011 -0.00661 0.00809 0.00148 0.97167 D19 1.01336 -0.00016 -0.00456 -0.01490 -0.01946 0.99390 D20 3.12144 0.00013 -0.00447 -0.00833 -0.01280 3.10864 D21 -1.08311 -0.00016 -0.00405 -0.01383 -0.01788 -1.10099 D22 3.11391 -0.00008 -0.00456 -0.01333 -0.01789 3.09602 D23 -1.06120 0.00021 -0.00447 -0.00676 -0.01123 -1.07243 D24 1.01744 -0.00008 -0.00405 -0.01226 -0.01631 1.00113 D25 -1.07927 -0.00013 -0.00451 -0.01434 -0.01885 -1.09812 D26 1.02881 0.00016 -0.00442 -0.00777 -0.01218 1.01662 D27 3.10744 -0.00013 -0.00399 -0.01327 -0.01727 3.09018 D28 2.56227 0.00049 -0.03630 -0.02276 -0.05893 2.50334 D29 0.39793 -0.00111 -0.03819 -0.04054 -0.07881 0.31912 D30 -1.70362 -0.00030 -0.03560 -0.02905 -0.06470 -1.76832 D31 3.12637 -0.00004 -0.00103 0.00549 0.00448 3.13085 D32 1.03188 0.00001 0.00037 0.00730 0.00767 1.03955 D33 -1.05837 -0.00006 0.00020 0.00693 0.00714 -1.05123 D34 -1.12451 0.00022 -0.00416 0.01026 0.00608 -1.11843 D35 3.06419 0.00027 -0.00276 0.01206 0.00927 3.07346 D36 0.97394 0.00021 -0.00292 0.01170 0.00874 0.98268 D37 1.06661 -0.00020 -0.00494 0.00274 -0.00218 1.06443 D38 -1.02788 -0.00015 -0.00354 0.00455 0.00101 -1.02686 D39 -3.11813 -0.00022 -0.00371 0.00418 0.00048 -3.11764 Item Value Threshold Converged? Maximum Force 0.002520 0.000015 NO RMS Force 0.000510 0.000010 NO Maximum Displacement 0.047779 0.000060 NO RMS Displacement 0.013567 0.000040 NO Predicted change in Energy=-1.072628D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.448217 0.594445 1.290207 2 1 0 0.640134 0.558450 1.314325 3 1 0 -0.797449 1.628240 1.284184 4 1 0 -0.852911 0.076479 2.159857 5 6 0 -0.439872 -1.521980 0.034449 6 1 0 -0.780328 -2.014747 0.944964 7 1 0 -0.850475 -2.028453 -0.839739 8 1 0 0.647792 -1.514487 -0.016503 9 6 0 -2.428201 -0.058091 -0.026329 10 1 0 -2.765919 0.978223 0.015125 11 1 0 -2.753957 -0.521114 -0.958443 12 1 0 -2.834159 -0.611827 0.820371 13 6 0 -0.359294 0.633658 -1.209170 14 1 0 -0.743768 0.066310 -2.060373 15 1 0 -0.797672 1.636403 -1.192115 16 8 0 1.010412 0.600525 -1.207258 17 1 0 1.386692 1.439886 -0.909607 18 7 0 -0.927446 -0.094927 0.043705 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089213 0.000000 3 H 1.091207 1.792206 0.000000 4 H 1.090117 1.782246 1.782649 0.000000 5 C 2.460946 2.670709 3.407872 2.691289 0.000000 6 H 2.652804 2.962344 3.658786 2.419599 1.089847 7 H 3.402657 3.681573 4.229098 3.664468 1.090557 8 H 2.712254 2.463378 3.695571 3.085421 1.088882 9 C 2.465646 3.404726 2.687100 2.697973 2.469842 10 H 2.672988 3.669513 2.430619 3.012078 3.414950 11 H 3.408422 4.225019 3.671107 3.700661 2.709715 12 H 2.714509 3.699223 3.062876 2.488640 2.679303 13 C 2.501266 2.715242 2.719925 3.450283 2.489952 14 H 3.404801 3.680486 3.691690 4.221654 2.646374 15 H 2.714723 3.084073 2.476313 3.697584 3.407031 16 O 2.892225 2.548972 3.245280 3.883820 2.854853 17 H 2.986778 2.506023 3.101398 4.036868 3.605583 18 N 1.502884 2.121009 2.127202 2.124390 1.508077 6 7 8 9 10 6 H 0.000000 7 H 1.786134 0.000000 8 H 1.792820 1.785129 0.000000 9 C 2.736312 2.652015 3.403369 0.000000 10 H 3.710127 3.666036 4.227059 1.090742 0.000000 11 H 3.122356 2.430926 3.666870 1.090571 1.787733 12 H 2.490367 2.949203 3.693120 1.090104 1.783630 13 C 3.439711 2.732137 2.655411 2.481533 2.722034 14 H 3.655706 2.426801 2.934751 2.643885 3.037824 15 H 4.230638 3.682136 3.660538 2.624688 2.400964 16 O 3.831247 3.241835 2.454112 3.694919 3.987174 17 H 4.479943 4.127853 3.173630 4.192556 4.279304 18 N 2.125940 2.127187 2.121356 1.502841 2.128956 11 12 13 14 15 11 H 0.000000 12 H 1.782931 0.000000 13 C 2.670351 3.434418 0.000000 14 H 2.366469 3.623299 1.092818 0.000000 15 H 2.921734 3.640318 1.094515 1.794985 0.000000 16 O 3.935792 4.512405 1.370108 2.022459 2.083852 17 H 4.581799 5.001793 1.946332 2.783852 2.211306 18 N 2.126519 2.122723 1.556705 2.118226 2.131101 16 17 18 16 O 0.000000 17 H 0.966803 0.000000 18 N 2.409119 2.935930 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 -0.399554 1.500988 -0.188527 2 1 0 0.458575 1.920306 0.335089 3 1 0 -0.344681 1.725004 -1.255081 4 1 0 -1.320257 1.912823 0.225060 5 6 0 -0.464326 -0.311926 1.474422 6 1 0 -1.344813 0.168023 1.901224 7 1 0 -0.533583 -1.393559 1.595208 8 1 0 0.444029 0.057955 1.947438 9 6 0 -1.571080 -0.603917 -0.714175 10 1 0 -1.529276 -0.333962 -1.770155 11 1 0 -1.529219 -1.687983 -0.602843 12 1 0 -2.493172 -0.224734 -0.273389 13 6 0 0.907047 -0.594801 -0.584505 14 1 0 0.828002 -1.668118 -0.394784 15 1 0 0.868371 -0.395525 -1.660030 16 8 0 2.004857 -0.087219 0.059209 17 1 0 2.435975 0.603381 -0.462249 18 7 0 -0.401619 0.010296 0.002506 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5540257 2.6819063 2.6744518 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 284.9811015675 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= 4.66D-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= 0.997728 -0.067248 -0.002959 0.002661 Ang= -7.73 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-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -289.394678487 A.U. after 11 cycles NFock= 11 Conv=0.94D-09 -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 0.000081639 0.000161015 0.000766497 2 1 -0.000107174 -0.000095521 -0.000065359 3 1 -0.000015592 0.000058023 -0.000123019 4 1 -0.000079343 -0.000072634 -0.000046257 5 6 0.000157792 -0.000396369 -0.000124265 6 1 -0.000049682 -0.000076514 0.000124759 7 1 -0.000040080 0.000035033 -0.000018869 8 1 -0.000082415 -0.000019353 0.000103866 9 6 -0.000204789 -0.000027698 0.000255967 10 1 0.000028086 0.000041912 -0.000060273 11 1 -0.000038482 -0.000095519 -0.000048140 12 1 -0.000105175 -0.000014790 0.000068482 13 6 -0.002457803 -0.000336972 0.000835563 14 1 0.000392257 0.000126951 -0.000133377 15 1 0.000528828 0.000107099 -0.000148402 16 8 0.001591328 0.000019541 -0.000152539 17 1 -0.000088424 0.000228587 -0.000318900 18 7 0.000489030 0.000357208 -0.000915733 ------------------------------------------------------------------- Cartesian Forces: Max 0.002457803 RMS 0.000478031 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001495971 RMS 0.000246628 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 3 4 5 DE= -1.07D-04 DEPred=-1.07D-04 R= 9.93D-01 TightC=F SS= 1.41D+00 RLast= 1.54D-01 DXNew= 1.9623D+00 4.6110D-01 Trust test= 9.93D-01 RLast= 1.54D-01 DXMaxT set to 1.17D+00 ITU= 1 1 1 1 0 Eigenvalues --- 0.00229 0.00231 0.00238 0.00253 0.00497 Eigenvalues --- 0.04754 0.04851 0.04935 0.05597 0.05760 Eigenvalues --- 0.05813 0.05828 0.05844 0.05871 0.05883 Eigenvalues --- 0.06449 0.11479 0.13600 0.14389 0.14531 Eigenvalues --- 0.15877 0.15950 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16029 0.16154 0.17176 Eigenvalues --- 0.25327 0.27803 0.28492 0.28853 0.30185 Eigenvalues --- 0.36840 0.37197 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37266 0.37306 Eigenvalues --- 0.37499 0.41388 0.55863 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-1.18905149D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.89198 0.20311 -0.09509 Iteration 1 RMS(Cart)= 0.00782697 RMS(Int)= 0.00007678 Iteration 2 RMS(Cart)= 0.00007174 RMS(Int)= 0.00000599 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000599 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05831 -0.00010 -0.00011 -0.00055 -0.00065 2.05766 R2 2.06208 0.00006 -0.00020 0.00001 -0.00019 2.06189 R3 2.06002 0.00003 -0.00014 -0.00010 -0.00024 2.05978 R4 2.84004 0.00043 -0.00035 0.00194 0.00159 2.84162 R5 2.05951 0.00015 -0.00021 0.00025 0.00004 2.05955 R6 2.06085 0.00001 -0.00015 -0.00014 -0.00029 2.06056 R7 2.05769 -0.00009 -0.00024 -0.00016 -0.00040 2.05729 R8 2.84985 0.00043 -0.00014 0.00164 0.00150 2.85135 R9 2.06120 0.00003 -0.00023 0.00000 -0.00023 2.06097 R10 2.06088 0.00009 -0.00024 0.00017 -0.00007 2.06081 R11 2.06000 0.00010 -0.00013 0.00004 -0.00008 2.05992 R12 2.83996 0.00031 -0.00015 0.00090 0.00075 2.84071 R13 2.06513 -0.00010 0.00000 -0.00041 -0.00040 2.06473 R14 2.06833 -0.00012 -0.00002 -0.00090 -0.00092 2.06741 R15 2.58913 0.00150 -0.00152 0.00519 0.00367 2.59280 R16 2.94175 -0.00001 0.00252 -0.00195 0.00057 2.94231 R17 1.82699 0.00007 0.00003 -0.00028 -0.00025 1.82674 A1 1.92967 0.00011 -0.00032 0.00047 0.00016 1.92983 A2 1.91514 0.00010 -0.00053 0.00197 0.00144 1.91658 A3 1.89845 -0.00011 -0.00014 -0.00077 -0.00090 1.89755 A4 1.91319 0.00012 -0.00070 0.00137 0.00067 1.91386 A5 1.90491 -0.00010 0.00060 -0.00120 -0.00060 1.90431 A6 1.90217 -0.00012 0.00112 -0.00193 -0.00081 1.90136 A7 1.91994 0.00002 -0.00056 0.00041 -0.00015 1.91979 A8 1.93290 -0.00004 -0.00010 -0.00084 -0.00094 1.93196 A9 1.89835 0.00000 0.00077 -0.00097 -0.00020 1.89815 A10 1.91960 0.00005 -0.00045 0.00129 0.00084 1.92044 A11 1.89933 -0.00008 0.00044 -0.00061 -0.00017 1.89916 A12 1.89307 0.00005 -0.00008 0.00070 0.00062 1.89369 A13 1.92131 0.00002 -0.00036 0.00022 -0.00015 1.92117 A14 1.91537 -0.00001 -0.00058 0.00050 -0.00008 1.91529 A15 1.90785 -0.00007 0.00017 -0.00021 -0.00004 1.90781 A16 1.91448 -0.00005 -0.00056 0.00020 -0.00036 1.91412 A17 1.90468 0.00000 0.00028 -0.00007 0.00022 1.90490 A18 1.89995 0.00012 0.00108 -0.00067 0.00041 1.90036 A19 1.92502 0.00006 -0.00150 0.00232 0.00079 1.92580 A20 1.91798 -0.00045 0.00088 -0.00080 0.00007 1.91805 A21 1.82916 -0.00001 0.00008 0.00091 0.00101 1.83016 A22 2.00704 -0.00069 0.00035 -0.00427 -0.00394 2.00310 A23 1.84426 0.00028 -0.00043 0.00314 0.00271 1.84697 A24 1.93095 0.00091 0.00058 -0.00069 -0.00011 1.93085 A25 1.94821 -0.00023 0.00155 -0.00355 -0.00199 1.94622 A26 1.91352 -0.00002 -0.00035 0.00062 0.00026 1.91378 A27 1.92393 -0.00012 0.00023 -0.00103 -0.00080 1.92313 A28 1.91396 0.00015 -0.00054 0.00144 0.00089 1.91485 A29 1.92385 -0.00003 -0.00058 0.00001 -0.00058 1.92328 A30 1.89647 0.00006 0.00058 -0.00014 0.00043 1.89690 A31 1.89177 -0.00003 0.00069 -0.00087 -0.00018 1.89158 D1 1.02574 0.00006 -0.00275 -0.00282 -0.00557 1.02016 D2 -3.13655 -0.00007 -0.00356 -0.00308 -0.00664 3.14000 D3 -1.05511 -0.00009 -0.00290 -0.00390 -0.00680 -1.06191 D4 3.13249 0.00006 -0.00286 -0.00343 -0.00629 3.12620 D5 -1.02980 -0.00007 -0.00366 -0.00369 -0.00735 -1.03715 D6 1.05164 -0.00009 -0.00301 -0.00451 -0.00752 1.04413 D7 -1.06175 0.00007 -0.00268 -0.00363 -0.00631 -1.06806 D8 1.05914 -0.00006 -0.00349 -0.00389 -0.00737 1.05177 D9 3.14059 -0.00008 -0.00284 -0.00470 -0.00754 3.13305 D10 0.98364 -0.00011 -0.00291 0.00868 0.00576 0.98940 D11 -1.13730 0.00007 -0.00260 0.00956 0.00696 -1.13034 D12 3.07521 0.00010 -0.00344 0.01071 0.00726 3.08247 D13 3.07521 -0.00013 -0.00287 0.00824 0.00537 3.08058 D14 0.95427 0.00005 -0.00256 0.00912 0.00657 0.96084 D15 -1.11640 0.00008 -0.00340 0.01027 0.00687 -1.10954 D16 -1.11990 -0.00009 -0.00320 0.00985 0.00664 -1.11326 D17 3.04234 0.00009 -0.00289 0.01073 0.00784 3.05018 D18 0.97167 0.00012 -0.00373 0.01188 0.00814 0.97981 D19 0.99390 0.00012 -0.00036 0.01096 0.01059 1.00449 D20 3.10864 0.00000 -0.00103 0.01105 0.01002 3.11866 D21 -1.10099 0.00003 -0.00025 0.01035 0.01010 -1.09090 D22 3.09602 0.00010 -0.00053 0.01106 0.01053 3.10654 D23 -1.07243 -0.00003 -0.00120 0.01116 0.00995 -1.06247 D24 1.00113 0.00000 -0.00042 0.01046 0.01003 1.01116 D25 -1.09812 0.00010 -0.00040 0.01087 0.01047 -1.08765 D26 1.01662 -0.00002 -0.00107 0.01097 0.00990 1.02652 D27 3.09018 0.00001 -0.00029 0.01027 0.00997 3.10015 D28 2.50334 -0.00057 -0.01325 -0.01457 -0.02779 2.47555 D29 0.31912 0.00025 -0.01212 -0.01374 -0.02588 0.29324 D30 -1.76832 -0.00032 -0.01225 -0.01433 -0.02659 -1.79490 D31 3.13085 -0.00005 -0.00104 -0.00518 -0.00622 3.12462 D32 1.03955 -0.00015 -0.00063 -0.00669 -0.00733 1.03222 D33 -1.05123 -0.00012 -0.00066 -0.00611 -0.00678 -1.05801 D34 -1.11843 0.00014 -0.00290 -0.00079 -0.00370 -1.12213 D35 3.07346 0.00004 -0.00249 -0.00231 -0.00481 3.06865 D36 0.98268 0.00007 -0.00252 -0.00173 -0.00425 0.97843 D37 1.06443 0.00003 -0.00244 -0.00440 -0.00683 1.05760 D38 -1.02686 -0.00007 -0.00202 -0.00592 -0.00794 -1.03480 D39 -3.11764 -0.00004 -0.00206 -0.00534 -0.00739 -3.12503 Item Value Threshold Converged? Maximum Force 0.001496 0.000015 NO RMS Force 0.000247 0.000010 NO Maximum Displacement 0.033303 0.000060 NO RMS Displacement 0.007809 0.000040 NO Predicted change in Energy=-2.224831D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.447423 0.591758 1.292933 2 1 0 0.640265 0.548825 1.319816 3 1 0 -0.790113 1.627616 1.284208 4 1 0 -0.859044 0.076696 2.160895 5 6 0 -0.441131 -1.524404 0.033663 6 1 0 -0.788006 -2.019431 0.940545 7 1 0 -0.847466 -2.027312 -0.844378 8 1 0 0.646667 -1.519058 -0.009667 9 6 0 -2.428041 -0.057682 -0.024793 10 1 0 -2.764270 0.979313 0.007524 11 1 0 -2.755273 -0.528553 -0.952404 12 1 0 -2.834551 -0.603196 0.826908 13 6 0 -0.358806 0.633692 -1.208124 14 1 0 -0.737832 0.064135 -2.060023 15 1 0 -0.798204 1.635512 -1.194686 16 8 0 1.012981 0.607533 -1.202103 17 1 0 1.382495 1.457448 -0.927230 18 7 0 -0.926889 -0.095903 0.044567 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088867 0.000000 3 H 1.091107 1.791938 0.000000 4 H 1.089990 1.782764 1.782886 0.000000 5 C 2.462507 2.668686 3.408941 2.695049 0.000000 6 H 2.656781 2.963063 3.663203 2.426530 1.089866 7 H 3.404065 3.678798 4.229972 3.668603 1.090404 8 H 2.710967 2.458394 3.693238 3.086249 1.088673 9 C 2.465972 3.404456 2.690077 2.693889 2.470324 10 H 2.677733 3.674001 2.438752 3.013571 3.415590 11 H 3.409224 4.225329 3.676051 3.695218 2.705421 12 H 2.709885 3.693841 3.060290 2.478791 2.684460 13 C 2.502978 2.719526 2.717652 3.451198 2.491222 14 H 3.406617 3.682035 3.692030 4.222676 2.644808 15 H 2.720426 3.093994 2.478920 3.700477 3.409019 16 O 2.891061 2.549988 3.236273 3.885360 2.861243 17 H 3.004520 2.534900 3.104777 4.058015 3.624965 18 N 1.503723 2.120826 2.127425 2.124438 1.508871 6 7 8 9 10 6 H 0.000000 7 H 1.785930 0.000000 8 H 1.792083 1.785357 0.000000 9 C 2.733139 2.655067 3.404361 0.000000 10 H 3.710607 3.666015 4.228077 1.090620 0.000000 11 H 3.110645 2.428513 3.666476 1.090533 1.787512 12 H 2.491381 2.961387 3.695611 1.090060 1.783442 13 C 3.440937 2.729842 2.661129 2.481935 2.717261 14 H 3.653378 2.421562 2.937226 2.648360 3.036239 15 H 4.232957 3.679867 3.666501 2.625247 2.396105 16 O 3.838676 3.245248 2.465457 3.697188 3.983596 17 H 4.504259 4.138012 3.200462 4.198833 4.277620 18 N 2.126505 2.127644 2.122354 1.503240 2.129186 11 12 13 14 15 11 H 0.000000 12 H 1.782641 0.000000 13 C 2.675679 3.435195 0.000000 14 H 2.376588 3.629867 1.092606 0.000000 15 H 2.927797 3.639419 1.094027 1.794903 0.000000 16 O 3.943701 4.515114 1.372049 2.024018 2.082591 17 H 4.589767 5.010662 1.946691 2.778548 2.204243 18 N 2.126999 2.123342 1.557004 2.119116 2.133098 16 17 18 16 O 0.000000 17 H 0.966671 0.000000 18 N 2.410830 2.947973 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 -0.397759 1.507111 -0.139684 2 1 0 0.454974 1.907756 0.406174 3 1 0 -0.331280 1.765218 -1.197737 4 1 0 -1.323118 1.904570 0.277228 5 6 0 -0.471598 -0.360602 1.463482 6 1 0 -1.357006 0.101033 1.900236 7 1 0 -0.536623 -1.445764 1.548187 8 1 0 0.431310 -0.001638 1.954514 9 6 0 -1.569800 -0.578233 -0.738583 10 1 0 -1.517750 -0.282357 -1.787010 11 1 0 -1.536143 -1.664977 -0.654217 12 1 0 -2.493068 -0.204247 -0.295931 13 6 0 0.908223 -0.578094 -0.599279 14 1 0 0.830691 -1.656142 -0.439313 15 1 0 0.874498 -0.348908 -1.668499 16 8 0 2.006465 -0.086055 0.059721 17 1 0 2.449773 0.601881 -0.454745 18 7 0 -0.401767 0.010133 0.002533 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5509964 2.6776896 2.6709388 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 284.8379903201 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= 4.68D-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= 0.999871 -0.015992 0.001568 0.000382 Ang= -1.84 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-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -289.394698934 A.U. after 11 cycles NFock= 11 Conv=0.24D-09 -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 -0.000008932 -0.000031212 0.000231561 2 1 0.000090714 -0.000004750 -0.000056197 3 1 -0.000073012 0.000098702 -0.000063287 4 1 -0.000059356 -0.000103790 0.000020654 5 6 -0.000012806 -0.000002776 0.000056557 6 1 -0.000075539 -0.000031801 0.000153482 7 1 -0.000049085 0.000002665 -0.000092113 8 1 0.000088435 0.000078830 -0.000017325 9 6 -0.000069975 -0.000085746 0.000070765 10 1 0.000023773 0.000128624 0.000001279 11 1 -0.000012559 -0.000050764 -0.000113382 12 1 -0.000033986 -0.000070638 0.000090134 13 6 -0.001040173 -0.000435634 0.000903784 14 1 0.000106559 -0.000032602 -0.000134027 15 1 0.000090339 0.000155494 0.000015902 16 8 0.000420396 -0.000296332 -0.000036296 17 1 0.000004093 0.000168607 -0.000038298 18 7 0.000611116 0.000513124 -0.000993194 ------------------------------------------------------------------- Cartesian Forces: Max 0.001040173 RMS 0.000281974 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000931381 RMS 0.000127511 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 3 4 5 6 DE= -2.04D-05 DEPred=-2.22D-05 R= 9.19D-01 TightC=F SS= 1.41D+00 RLast= 6.59D-02 DXNew= 1.9623D+00 1.9775D-01 Trust test= 9.19D-01 RLast= 6.59D-02 DXMaxT set to 1.17D+00 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00222 0.00233 0.00236 0.00278 0.00493 Eigenvalues --- 0.04746 0.04829 0.04915 0.05594 0.05755 Eigenvalues --- 0.05812 0.05834 0.05846 0.05879 0.05898 Eigenvalues --- 0.06297 0.10779 0.13641 0.14370 0.14534 Eigenvalues --- 0.15720 0.15949 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16017 0.16031 0.16197 0.17037 Eigenvalues --- 0.24513 0.27181 0.28551 0.28775 0.31847 Eigenvalues --- 0.37178 0.37204 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37240 0.37276 0.37301 Eigenvalues --- 0.39049 0.41516 0.56089 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-3.15637133D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.15829 -0.08014 -0.08970 0.01155 Iteration 1 RMS(Cart)= 0.00636990 RMS(Int)= 0.00002821 Iteration 2 RMS(Cart)= 0.00003290 RMS(Int)= 0.00000102 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000102 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05766 0.00009 -0.00020 0.00005 -0.00015 2.05751 R2 2.06189 0.00012 -0.00004 0.00013 0.00008 2.06198 R3 2.05978 0.00009 -0.00006 0.00006 0.00000 2.05978 R4 2.84162 0.00008 0.00029 0.00069 0.00099 2.84261 R5 2.05955 0.00017 -0.00001 0.00031 0.00030 2.05985 R6 2.06056 0.00009 -0.00007 0.00006 -0.00001 2.06055 R7 2.05729 0.00009 -0.00003 0.00002 -0.00001 2.05728 R8 2.85135 -0.00006 0.00017 0.00023 0.00039 2.85175 R9 2.06097 0.00011 -0.00004 0.00011 0.00007 2.06104 R10 2.06081 0.00012 -0.00001 0.00015 0.00014 2.06095 R11 2.05992 0.00012 -0.00004 0.00017 0.00014 2.06005 R12 2.84071 0.00009 -0.00010 0.00076 0.00067 2.84138 R13 2.06473 0.00008 -0.00007 0.00005 -0.00002 2.06471 R14 2.06741 0.00011 -0.00031 0.00005 -0.00026 2.06715 R15 2.59280 0.00043 0.00102 0.00151 0.00253 2.59533 R16 2.94231 -0.00093 0.00000 -0.00311 -0.00311 2.93920 R17 1.82674 0.00014 -0.00019 0.00026 0.00007 1.82681 A1 1.92983 0.00006 0.00003 0.00018 0.00020 1.93003 A2 1.91658 0.00007 0.00071 0.00052 0.00123 1.91781 A3 1.89755 -0.00004 -0.00021 -0.00039 -0.00061 1.89694 A4 1.91386 0.00008 0.00022 0.00043 0.00065 1.91451 A5 1.90431 -0.00008 -0.00029 -0.00043 -0.00073 1.90359 A6 1.90136 -0.00009 -0.00047 -0.00032 -0.00079 1.90056 A7 1.91979 0.00006 0.00010 0.00023 0.00032 1.92012 A8 1.93196 0.00007 -0.00027 0.00024 -0.00002 1.93194 A9 1.89815 -0.00004 -0.00028 0.00005 -0.00023 1.89792 A10 1.92044 0.00006 0.00043 0.00015 0.00059 1.92102 A11 1.89916 -0.00005 -0.00012 -0.00013 -0.00026 1.89891 A12 1.89369 -0.00010 0.00013 -0.00055 -0.00043 1.89327 A13 1.92117 0.00004 0.00010 -0.00005 0.00004 1.92121 A14 1.91529 0.00004 0.00010 0.00009 0.00018 1.91547 A15 1.90781 -0.00009 0.00002 -0.00054 -0.00053 1.90729 A16 1.91412 0.00002 0.00007 -0.00006 0.00000 1.91413 A17 1.90490 -0.00002 -0.00003 0.00004 0.00001 1.90491 A18 1.90036 0.00001 -0.00026 0.00054 0.00028 1.90064 A19 1.92580 0.00002 0.00057 0.00038 0.00095 1.92675 A20 1.91805 -0.00012 0.00087 -0.00154 -0.00067 1.91738 A21 1.83016 0.00009 -0.00011 0.00135 0.00124 1.83141 A22 2.00310 -0.00005 -0.00045 -0.00136 -0.00182 2.00128 A23 1.84697 0.00010 0.00030 0.00170 0.00200 1.84897 A24 1.93085 -0.00002 -0.00119 -0.00016 -0.00136 1.92949 A25 1.94622 -0.00010 -0.00089 -0.00055 -0.00144 1.94478 A26 1.91378 -0.00004 0.00021 -0.00075 -0.00055 1.91323 A27 1.92313 -0.00004 0.00008 -0.00060 -0.00052 1.92261 A28 1.91485 0.00007 0.00000 0.00096 0.00096 1.91580 A29 1.92328 0.00001 0.00018 -0.00069 -0.00051 1.92276 A30 1.89690 0.00000 -0.00038 0.00058 0.00020 1.89710 A31 1.89158 0.00000 -0.00009 0.00055 0.00045 1.89204 D1 1.02016 0.00003 0.00096 0.00466 0.00561 1.02578 D2 3.14000 -0.00001 0.00137 0.00292 0.00428 -3.13891 D3 -1.06191 0.00002 0.00130 0.00382 0.00512 -1.05679 D4 3.12620 0.00003 0.00069 0.00437 0.00506 3.13126 D5 -1.03715 -0.00001 0.00109 0.00264 0.00373 -1.03342 D6 1.04413 0.00001 0.00103 0.00354 0.00456 1.04869 D7 -1.06806 0.00003 0.00050 0.00444 0.00495 -1.06312 D8 1.05177 -0.00001 0.00091 0.00271 0.00362 1.05539 D9 3.13305 0.00001 0.00084 0.00361 0.00445 3.13750 D10 0.98940 -0.00005 0.00154 -0.00144 0.00010 0.98951 D11 -1.13034 0.00002 0.00119 0.00024 0.00144 -1.12890 D12 3.08247 0.00002 0.00143 -0.00037 0.00106 3.08353 D13 3.08058 -0.00004 0.00142 -0.00121 0.00021 3.08079 D14 0.96084 0.00003 0.00108 0.00047 0.00154 0.96238 D15 -1.10954 0.00003 0.00131 -0.00014 0.00117 -1.10837 D16 -1.11326 -0.00005 0.00195 -0.00143 0.00052 -1.11274 D17 3.05018 0.00002 0.00160 0.00025 0.00185 3.05204 D18 0.97981 0.00001 0.00184 -0.00036 0.00148 0.98129 D19 1.00449 0.00005 0.00046 0.00124 0.00169 1.00618 D20 3.11866 -0.00002 0.00088 -0.00055 0.00033 3.11899 D21 -1.09090 -0.00002 0.00047 0.00009 0.00055 -1.09034 D22 3.10654 0.00004 0.00057 0.00087 0.00143 3.10798 D23 -1.06247 -0.00004 0.00099 -0.00092 0.00007 -1.06240 D24 1.01116 -0.00003 0.00058 -0.00028 0.00029 1.01145 D25 -1.08765 0.00005 0.00048 0.00113 0.00161 -1.08603 D26 1.02652 -0.00003 0.00090 -0.00065 0.00025 1.02678 D27 3.10015 -0.00002 0.00049 -0.00002 0.00047 3.10063 D28 2.47555 -0.00010 -0.00662 -0.00920 -0.01582 2.45973 D29 0.29324 0.00002 -0.00775 -0.00741 -0.01516 0.27809 D30 -1.79490 -0.00007 -0.00693 -0.00856 -0.01549 -1.81039 D31 3.12462 -0.00005 -0.00057 0.01111 0.01055 3.13517 D32 1.03222 -0.00004 -0.00058 0.01111 0.01052 1.04274 D33 -1.05801 -0.00005 -0.00053 0.01129 0.01076 -1.04725 D34 -1.12213 0.00007 0.00016 0.01290 0.01306 -1.10907 D35 3.06865 0.00008 0.00014 0.01289 0.01304 3.08169 D36 0.97843 0.00007 0.00020 0.01307 0.01328 0.99170 D37 1.05760 0.00006 -0.00093 0.01224 0.01132 1.06892 D38 -1.03480 0.00007 -0.00094 0.01224 0.01129 -1.02351 D39 -3.12503 0.00006 -0.00089 0.01242 0.01153 -3.11350 Item Value Threshold Converged? Maximum Force 0.000931 0.000015 NO RMS Force 0.000128 0.000010 NO Maximum Displacement 0.025414 0.000060 NO RMS Displacement 0.006378 0.000040 NO Predicted change in Energy=-6.059763D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.450132 0.592667 1.294814 2 1 0 0.637734 0.555520 1.319931 3 1 0 -0.798596 1.626658 1.288143 4 1 0 -0.858900 0.072883 2.161307 5 6 0 -0.439432 -1.522788 0.034153 6 1 0 -0.787489 -2.018466 0.940418 7 1 0 -0.843560 -2.025612 -0.844946 8 1 0 0.648441 -1.515568 -0.006764 9 6 0 -2.428641 -0.059197 -0.025383 10 1 0 -2.766202 0.977422 0.006354 11 1 0 -2.754625 -0.530854 -0.953124 12 1 0 -2.834885 -0.605105 0.826284 13 6 0 -0.359682 0.635145 -1.206077 14 1 0 -0.745626 0.072589 -2.059506 15 1 0 -0.788729 1.641204 -1.187181 16 8 0 1.013189 0.597435 -1.204808 17 1 0 1.389597 1.447775 -0.940678 18 7 0 -0.927104 -0.094717 0.044712 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088789 0.000000 3 H 1.091151 1.792035 0.000000 4 H 1.089990 1.783469 1.783331 0.000000 5 C 2.462627 2.670744 3.408886 2.692008 0.000000 6 H 2.656581 2.966596 3.661689 2.422687 1.090027 7 H 3.404223 3.680104 4.229795 3.666261 1.090397 8 H 2.710280 2.459601 3.693817 3.081523 1.088666 9 C 2.466241 3.404468 2.687844 2.695023 2.470344 10 H 2.678124 3.672909 2.436383 3.016590 3.415507 11 H 3.409723 4.225528 3.674804 3.695667 2.705322 12 H 2.709470 3.694566 3.056232 2.479208 2.684737 13 C 2.502886 2.716964 2.719720 3.450309 2.490222 14 H 3.407236 3.683409 3.691163 4.222333 2.649979 15 H 2.715580 3.082064 2.475386 3.698233 3.409474 16 O 2.896453 2.552848 3.249103 3.887236 2.853152 17 H 3.018814 2.543968 3.128551 4.070427 3.622138 18 N 1.504245 2.120780 2.127385 2.124316 1.509080 6 7 8 9 10 6 H 0.000000 7 H 1.786259 0.000000 8 H 1.792193 1.785710 0.000000 9 C 2.732195 2.655363 3.404379 0.000000 10 H 3.709869 3.665989 4.227879 1.090657 0.000000 11 H 3.109359 2.428615 3.666895 1.090610 1.787633 12 H 2.490471 2.962470 3.695466 1.090132 1.783647 13 C 3.439784 2.728403 2.660870 2.481278 2.716336 14 H 3.657022 2.426354 2.946085 2.643400 3.028073 15 H 4.233187 3.683161 3.663885 2.632575 2.403233 16 O 3.832411 3.233789 2.456243 3.697081 3.986866 17 H 4.504782 4.130444 3.194199 4.205671 4.288212 18 N 2.126639 2.127634 2.122218 1.503592 2.129140 11 12 13 14 15 11 H 0.000000 12 H 1.782764 0.000000 13 C 2.675686 3.434435 0.000000 14 H 2.371561 3.626576 1.092595 0.000000 15 H 2.938940 3.645093 1.093889 1.795372 0.000000 16 O 3.941168 4.514323 1.373390 2.024698 2.082469 17 H 4.592353 5.018239 1.946992 2.775263 2.200746 18 N 2.127376 2.123907 1.555358 2.118645 2.133103 16 17 18 16 O 0.000000 17 H 0.966709 0.000000 18 N 2.409380 2.952520 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 -0.405195 1.506347 -0.150361 2 1 0 0.451318 1.913827 0.384249 3 1 0 -0.349929 1.756700 -1.210964 4 1 0 -1.328621 1.901750 0.272745 5 6 0 -0.462577 -0.350412 1.466328 6 1 0 -1.348541 0.110170 1.903467 7 1 0 -0.521624 -1.435251 1.559078 8 1 0 0.440629 0.017254 1.950306 9 6 0 -1.571062 -0.588621 -0.728465 10 1 0 -1.524933 -0.300539 -1.779376 11 1 0 -1.532937 -1.674630 -0.635943 12 1 0 -2.493624 -0.214637 -0.284165 13 6 0 0.906919 -0.576821 -0.601140 14 1 0 0.830717 -1.655282 -0.443409 15 1 0 0.875388 -0.344668 -1.669646 16 8 0 2.005697 -0.085125 0.060012 17 1 0 2.455867 0.594319 -0.459823 18 7 0 -0.401115 0.009862 0.002173 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5517984 2.6782784 2.6713847 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 284.8407469228 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= 4.68D-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= 0.999992 0.003409 -0.001561 -0.001283 Ang= 0.45 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-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -289.394704687 A.U. after 10 cycles NFock= 10 Conv=0.78D-09 -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 -0.000147041 -0.000023326 -0.000086621 2 1 0.000144572 -0.000024182 0.000007731 3 1 -0.000020871 0.000062713 -0.000005055 4 1 0.000020084 -0.000040443 0.000053998 5 6 -0.000005330 -0.000004050 0.000137101 6 1 -0.000080940 0.000026469 0.000034968 7 1 -0.000004806 -0.000024137 -0.000097870 8 1 0.000035768 0.000012075 -0.000058176 9 6 -0.000012873 0.000000558 0.000004332 10 1 -0.000010011 0.000098513 -0.000008742 11 1 0.000014151 -0.000031150 -0.000054526 12 1 0.000032828 -0.000024818 0.000066592 13 6 -0.000090660 -0.000457046 0.000655072 14 1 -0.000056399 -0.000051233 -0.000104723 15 1 -0.000129368 0.000102420 0.000002656 16 8 -0.000101200 0.000003150 0.000048935 17 1 0.000065042 0.000055949 0.000018198 18 7 0.000347054 0.000318538 -0.000613869 ------------------------------------------------------------------- Cartesian Forces: Max 0.000655072 RMS 0.000162875 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000775539 RMS 0.000093952 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 3 4 5 6 7 DE= -5.75D-06 DEPred=-6.06D-06 R= 9.49D-01 TightC=F SS= 1.41D+00 RLast= 4.71D-02 DXNew= 1.9623D+00 1.4125D-01 Trust test= 9.49D-01 RLast= 4.71D-02 DXMaxT set to 1.17D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00196 0.00233 0.00249 0.00374 0.00434 Eigenvalues --- 0.04524 0.04834 0.04921 0.05644 0.05760 Eigenvalues --- 0.05811 0.05848 0.05875 0.05898 0.05914 Eigenvalues --- 0.06445 0.10052 0.13644 0.14446 0.14542 Eigenvalues --- 0.15736 0.15953 0.16000 0.16000 0.16000 Eigenvalues --- 0.16013 0.16030 0.16179 0.16267 0.16809 Eigenvalues --- 0.22339 0.26832 0.28594 0.28744 0.31266 Eigenvalues --- 0.37111 0.37217 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37241 0.37245 0.37273 0.37375 Eigenvalues --- 0.37706 0.45222 0.56067 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-1.56419408D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.86755 0.33412 -0.15113 -0.07695 0.02641 Iteration 1 RMS(Cart)= 0.00320490 RMS(Int)= 0.00000823 Iteration 2 RMS(Cart)= 0.00000792 RMS(Int)= 0.00000135 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000135 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05751 0.00015 -0.00012 0.00035 0.00023 2.05775 R2 2.06198 0.00007 -0.00001 0.00020 0.00020 2.06217 R3 2.05978 0.00006 -0.00002 0.00016 0.00013 2.05992 R4 2.84261 -0.00004 0.00029 -0.00003 0.00025 2.84286 R5 2.05985 0.00004 0.00001 0.00022 0.00023 2.06008 R6 2.06055 0.00009 -0.00003 0.00024 0.00021 2.06076 R7 2.05728 0.00004 -0.00001 0.00010 0.00009 2.05737 R8 2.85175 -0.00003 0.00026 -0.00025 0.00002 2.85176 R9 2.06104 0.00010 0.00000 0.00025 0.00025 2.06130 R10 2.06095 0.00006 0.00003 0.00017 0.00020 2.06115 R11 2.06005 0.00005 -0.00001 0.00020 0.00019 2.06024 R12 2.84138 -0.00002 0.00003 0.00006 0.00009 2.84147 R13 2.06471 0.00013 -0.00008 0.00034 0.00026 2.06497 R14 2.06715 0.00015 -0.00020 0.00040 0.00020 2.06735 R15 2.59533 -0.00004 0.00091 0.00016 0.00107 2.59640 R16 2.93920 -0.00078 -0.00010 -0.00305 -0.00315 2.93605 R17 1.82681 0.00008 -0.00011 0.00021 0.00009 1.82691 A1 1.93003 0.00001 0.00008 0.00012 0.00020 1.93023 A2 1.91781 -0.00002 0.00041 -0.00011 0.00030 1.91811 A3 1.89694 -0.00002 -0.00009 -0.00030 -0.00039 1.89655 A4 1.91451 0.00001 0.00025 0.00020 0.00045 1.91496 A5 1.90359 0.00000 -0.00023 -0.00005 -0.00028 1.90331 A6 1.90056 0.00002 -0.00043 0.00014 -0.00029 1.90027 A7 1.92012 0.00004 0.00010 0.00022 0.00032 1.92044 A8 1.93194 0.00007 -0.00020 0.00073 0.00053 1.93247 A9 1.89792 -0.00009 -0.00027 -0.00026 -0.00053 1.89739 A10 1.92102 -0.00002 0.00029 -0.00018 0.00011 1.92114 A11 1.89891 -0.00001 -0.00014 -0.00016 -0.00030 1.89861 A12 1.89327 0.00000 0.00021 -0.00038 -0.00017 1.89310 A13 1.92121 0.00002 0.00009 0.00013 0.00022 1.92143 A14 1.91547 0.00004 0.00013 0.00017 0.00030 1.91577 A15 1.90729 -0.00001 0.00003 -0.00033 -0.00030 1.90698 A16 1.91413 0.00005 0.00010 0.00019 0.00029 1.91442 A17 1.90491 -0.00003 -0.00005 -0.00018 -0.00023 1.90468 A18 1.90064 -0.00007 -0.00031 0.00001 -0.00030 1.90034 A19 1.92675 -0.00002 0.00053 -0.00037 0.00017 1.92692 A20 1.91738 0.00004 0.00017 -0.00006 0.00010 1.91748 A21 1.83141 0.00003 -0.00007 0.00062 0.00055 1.83196 A22 2.00128 0.00004 -0.00058 -0.00009 -0.00067 2.00061 A23 1.84897 -0.00005 0.00034 0.00002 0.00037 1.84933 A24 1.92949 -0.00004 -0.00035 -0.00006 -0.00041 1.92908 A25 1.94478 0.00007 -0.00077 0.00040 -0.00037 1.94441 A26 1.91323 -0.00001 0.00026 -0.00049 -0.00023 1.91300 A27 1.92261 0.00002 -0.00008 -0.00032 -0.00041 1.92220 A28 1.91580 -0.00002 0.00014 0.00024 0.00038 1.91618 A29 1.92276 -0.00002 0.00018 -0.00055 -0.00037 1.92239 A30 1.89710 0.00005 -0.00022 0.00076 0.00055 1.89765 A31 1.89204 -0.00001 -0.00028 0.00039 0.00010 1.89214 D1 1.02578 0.00002 -0.00063 0.00440 0.00378 1.02955 D2 -3.13891 0.00000 -0.00029 0.00320 0.00291 -3.13600 D3 -1.05679 -0.00002 -0.00060 0.00362 0.00302 -1.05377 D4 3.13126 0.00002 -0.00072 0.00434 0.00361 3.13487 D5 -1.03342 0.00000 -0.00039 0.00313 0.00274 -1.03068 D6 1.04869 -0.00002 -0.00070 0.00355 0.00285 1.05154 D7 -1.06312 0.00004 -0.00081 0.00463 0.00382 -1.05930 D8 1.05539 0.00002 -0.00047 0.00343 0.00295 1.05834 D9 3.13750 0.00000 -0.00079 0.00385 0.00306 3.14056 D10 0.98951 0.00002 0.00204 0.00041 0.00246 0.99196 D11 -1.12890 0.00002 0.00186 0.00148 0.00335 -1.12556 D12 3.08353 0.00002 0.00224 0.00087 0.00311 3.08665 D13 3.08079 0.00001 0.00192 0.00043 0.00235 3.08314 D14 0.96238 0.00001 0.00174 0.00150 0.00324 0.96563 D15 -1.10837 0.00001 0.00211 0.00089 0.00301 -1.10536 D16 -1.11274 -0.00001 0.00232 -0.00010 0.00222 -1.11052 D17 3.05204 -0.00001 0.00214 0.00097 0.00311 3.05515 D18 0.98129 -0.00002 0.00251 0.00036 0.00287 0.98416 D19 1.00618 0.00000 0.00161 0.00123 0.00284 1.00903 D20 3.11899 -0.00001 0.00200 0.00005 0.00205 3.12105 D21 -1.09034 0.00003 0.00167 0.00089 0.00256 -1.08778 D22 3.10798 0.00000 0.00171 0.00108 0.00279 3.11077 D23 -1.06240 -0.00001 0.00210 -0.00010 0.00200 -1.06040 D24 1.01145 0.00003 0.00177 0.00074 0.00251 1.01396 D25 -1.08603 0.00000 0.00162 0.00121 0.00283 -1.08320 D26 1.02678 -0.00001 0.00201 0.00004 0.00204 1.02882 D27 3.10063 0.00003 0.00168 0.00088 0.00255 3.10318 D28 2.45973 0.00000 -0.00104 -0.00521 -0.00626 2.45348 D29 0.27809 -0.00003 -0.00146 -0.00460 -0.00606 0.27203 D30 -1.81039 0.00003 -0.00124 -0.00453 -0.00577 -1.81616 D31 3.13517 0.00000 -0.00227 -0.00301 -0.00528 3.12989 D32 1.04274 -0.00001 -0.00254 -0.00302 -0.00556 1.03718 D33 -1.04725 0.00000 -0.00246 -0.00303 -0.00549 -1.05274 D34 -1.10907 -0.00003 -0.00154 -0.00313 -0.00467 -1.11374 D35 3.08169 -0.00004 -0.00181 -0.00314 -0.00495 3.07674 D36 0.99170 -0.00003 -0.00174 -0.00315 -0.00488 0.98682 D37 1.06892 -0.00004 -0.00224 -0.00326 -0.00551 1.06341 D38 -1.02351 -0.00005 -0.00251 -0.00328 -0.00579 -1.02930 D39 -3.11350 -0.00004 -0.00244 -0.00328 -0.00572 -3.11922 Item Value Threshold Converged? Maximum Force 0.000776 0.000015 NO RMS Force 0.000094 0.000010 NO Maximum Displacement 0.012876 0.000060 NO RMS Displacement 0.003203 0.000040 NO Predicted change in Energy=-2.611340D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.448957 0.591755 1.294554 2 1 0 0.639131 0.556256 1.317663 3 1 0 -0.799258 1.625244 1.289370 4 1 0 -0.855689 0.069886 2.160841 5 6 0 -0.440767 -1.523630 0.033917 6 1 0 -0.792171 -2.019037 0.939185 7 1 0 -0.843499 -2.025130 -0.846716 8 1 0 0.647257 -1.517624 -0.004357 9 6 0 -2.428191 -0.058060 -0.025187 10 1 0 -2.764417 0.979202 0.004207 11 1 0 -2.754961 -0.531716 -0.951755 12 1 0 -2.834241 -0.601580 0.828226 13 6 0 -0.359615 0.633742 -1.205448 14 1 0 -0.741511 0.068526 -2.059118 15 1 0 -0.791543 1.638733 -1.189396 16 8 0 1.013935 0.600756 -1.200495 17 1 0 1.386459 1.454589 -0.942002 18 7 0 -0.926604 -0.094922 0.044162 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088913 0.000000 3 H 1.091255 1.792345 0.000000 4 H 1.090060 1.783814 1.783756 0.000000 5 C 2.462545 2.672099 3.408825 2.689844 0.000000 6 H 2.657126 2.970523 3.661074 2.420759 1.090149 7 H 3.404231 3.680528 4.229664 3.665330 1.090509 8 H 2.708937 2.459427 3.693746 3.076869 1.088714 9 C 2.466038 3.404276 2.686074 2.695895 2.470069 10 H 2.678892 3.672627 2.435337 3.020127 3.415319 11 H 3.409655 4.225377 3.674221 3.695594 2.703874 12 H 2.707598 3.693839 3.051648 2.478184 2.685111 13 C 2.501951 2.714699 2.720383 3.449048 2.489350 14 H 3.406828 3.680585 3.693113 4.221504 2.646923 15 H 2.717266 3.082845 2.478815 3.699930 3.408823 16 O 2.892301 2.546288 3.246025 3.882770 2.855336 17 H 3.019175 2.543932 3.128179 4.070905 3.627803 18 N 1.504378 2.120700 2.127377 2.124270 1.509089 6 7 8 9 10 6 H 0.000000 7 H 1.786649 0.000000 8 H 1.792664 1.785913 0.000000 9 C 2.729836 2.656224 3.404283 0.000000 10 H 3.708554 3.666062 4.227734 1.090791 0.000000 11 H 3.104887 2.427963 3.666697 1.090714 1.787968 12 H 2.488281 2.965633 3.695018 1.090232 1.784028 13 C 3.438574 2.726249 2.661726 2.480043 2.713979 14 H 3.653808 2.421512 2.943908 2.645333 3.029652 15 H 4.232037 3.680220 3.665658 2.629278 2.398312 16 O 3.834523 3.235815 2.460230 3.696433 3.983776 17 H 4.511249 4.134033 3.203068 4.204784 4.283816 18 N 2.126348 2.127504 2.122139 1.503639 2.129059 11 12 13 14 15 11 H 0.000000 12 H 1.783116 0.000000 13 C 2.675880 3.433020 0.000000 14 H 2.374979 3.628405 1.092733 0.000000 15 H 2.936381 3.641760 1.093996 1.795681 0.000000 16 O 3.943215 4.513289 1.373955 2.025363 2.082612 17 H 4.593132 5.017554 1.947297 2.774414 2.199729 18 N 2.127329 2.123803 1.553690 2.117725 2.132010 16 17 18 16 O 0.000000 17 H 0.966759 0.000000 18 N 2.408076 2.953602 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 -0.400993 1.509064 -0.120206 2 1 0 0.457446 1.903236 0.421496 3 1 0 -0.346314 1.780297 -1.175801 4 1 0 -1.323006 1.897886 0.312161 5 6 0 -0.466261 -0.379517 1.458759 6 1 0 -1.353898 0.072439 1.901773 7 1 0 -0.525414 -1.466119 1.529521 8 1 0 0.435587 -0.021448 1.952474 9 6 0 -1.570767 -0.570830 -0.742310 10 1 0 -1.520346 -0.263723 -1.787761 11 1 0 -1.536919 -1.658572 -0.669302 12 1 0 -2.492978 -0.201100 -0.293498 13 6 0 0.905734 -0.567586 -0.609845 14 1 0 0.829584 -1.648537 -0.469084 15 1 0 0.874671 -0.318481 -1.674650 16 8 0 2.005055 -0.086001 0.058976 17 1 0 2.458026 0.597636 -0.452961 18 7 0 -0.400450 0.009674 0.002206 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5528375 2.6794759 2.6728179 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 284.8787181597 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= 4.67D-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= 0.999951 -0.009842 0.000559 0.000799 Ang= -1.13 deg. Keep R1 ints in memory in canonical form, NReq=65942971. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -289.394706503 A.U. after 9 cycles NFock= 9 Conv=0.76D-09 -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 -0.000068009 0.000002105 -0.000092041 2 1 0.000030491 -0.000011825 0.000034526 3 1 0.000018269 -0.000003474 0.000022976 4 1 0.000026400 0.000026772 0.000014206 5 6 -0.000016005 -0.000011193 0.000118656 6 1 0.000008335 0.000009054 -0.000056939 7 1 0.000025890 -0.000027713 -0.000011828 8 1 0.000018219 -0.000021040 -0.000038928 9 6 -0.000056645 -0.000005701 -0.000025223 10 1 -0.000022171 -0.000009676 0.000002954 11 1 -0.000000843 0.000014768 0.000007546 12 1 0.000023619 0.000013714 -0.000016427 13 6 0.000264373 -0.000197358 0.000367934 14 1 -0.000064313 0.000031996 -0.000065845 15 1 -0.000104553 0.000032009 -0.000051001 16 8 -0.000265141 -0.000002665 -0.000011994 17 1 0.000039528 -0.000018418 0.000019142 18 7 0.000142556 0.000178646 -0.000217713 ------------------------------------------------------------------- Cartesian Forces: Max 0.000367934 RMS 0.000094865 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000327725 RMS 0.000050363 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 3 4 5 6 7 8 DE= -1.82D-06 DEPred=-2.61D-06 R= 6.95D-01 TightC=F SS= 1.41D+00 RLast= 2.46D-02 DXNew= 1.9623D+00 7.3745D-02 Trust test= 6.95D-01 RLast= 2.46D-02 DXMaxT set to 1.17D+00 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00212 0.00234 0.00271 0.00358 0.00510 Eigenvalues --- 0.04610 0.04838 0.04926 0.05671 0.05768 Eigenvalues --- 0.05814 0.05852 0.05863 0.05891 0.05949 Eigenvalues --- 0.06717 0.09439 0.13729 0.14468 0.14547 Eigenvalues --- 0.15927 0.15955 0.16000 0.16000 0.16008 Eigenvalues --- 0.16026 0.16054 0.16248 0.16310 0.16996 Eigenvalues --- 0.19786 0.26608 0.28602 0.28701 0.31135 Eigenvalues --- 0.37010 0.37217 0.37224 0.37230 0.37230 Eigenvalues --- 0.37230 0.37238 0.37246 0.37325 0.37339 Eigenvalues --- 0.37646 0.45024 0.55906 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-4.24352817D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.04776 0.02552 -0.15763 0.05346 0.03089 Iteration 1 RMS(Cart)= 0.00123481 RMS(Int)= 0.00000125 Iteration 2 RMS(Cart)= 0.00000117 RMS(Int)= 0.00000060 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000060 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05775 0.00003 0.00011 -0.00001 0.00010 2.05785 R2 2.06217 -0.00001 0.00005 -0.00006 -0.00001 2.06216 R3 2.05992 -0.00001 0.00005 -0.00008 -0.00003 2.05989 R4 2.84286 -0.00001 -0.00005 0.00013 0.00008 2.84294 R5 2.06008 -0.00005 0.00005 -0.00018 -0.00013 2.05995 R6 2.06076 0.00001 0.00005 0.00000 0.00005 2.06081 R7 2.05737 0.00002 0.00004 0.00000 0.00004 2.05741 R8 2.85176 0.00006 -0.00006 0.00034 0.00029 2.85205 R9 2.06130 0.00000 0.00005 -0.00004 0.00001 2.06131 R10 2.06115 -0.00001 0.00004 -0.00006 -0.00002 2.06113 R11 2.06024 -0.00003 0.00004 -0.00011 -0.00007 2.06017 R12 2.84147 0.00006 0.00010 0.00019 0.00029 2.84176 R13 2.06497 0.00006 0.00005 0.00010 0.00015 2.06512 R14 2.06735 0.00007 0.00015 0.00006 0.00021 2.06756 R15 2.59640 -0.00023 -0.00019 -0.00001 -0.00021 2.59619 R16 2.93605 -0.00033 -0.00053 -0.00114 -0.00167 2.93438 R17 1.82691 0.00000 0.00010 -0.00008 0.00002 1.82693 A1 1.93023 -0.00002 0.00003 -0.00005 -0.00002 1.93020 A2 1.91811 -0.00004 -0.00021 -0.00015 -0.00037 1.91774 A3 1.89655 0.00002 0.00005 0.00001 0.00007 1.89662 A4 1.91496 -0.00003 0.00000 -0.00006 -0.00006 1.91490 A5 1.90331 0.00003 0.00004 0.00016 0.00020 1.90351 A6 1.90027 0.00004 0.00009 0.00009 0.00019 1.90046 A7 1.92044 -0.00002 0.00003 -0.00010 -0.00007 1.92036 A8 1.93247 0.00000 0.00016 0.00006 0.00023 1.93270 A9 1.89739 0.00002 0.00005 0.00002 0.00007 1.89746 A10 1.92114 -0.00004 -0.00014 -0.00027 -0.00041 1.92073 A11 1.89861 0.00003 0.00000 0.00007 0.00007 1.89868 A12 1.89310 0.00002 -0.00010 0.00022 0.00012 1.89322 A13 1.92143 -0.00002 -0.00001 0.00000 -0.00001 1.92142 A14 1.91577 -0.00001 0.00002 -0.00001 0.00001 1.91578 A15 1.90698 0.00004 -0.00007 0.00025 0.00018 1.90716 A16 1.91442 0.00001 0.00002 0.00008 0.00009 1.91451 A17 1.90468 0.00001 -0.00002 -0.00001 -0.00003 1.90466 A18 1.90034 -0.00003 0.00006 -0.00031 -0.00024 1.90010 A19 1.92692 -0.00006 -0.00011 -0.00072 -0.00084 1.92609 A20 1.91748 0.00001 -0.00051 0.00034 -0.00017 1.91732 A21 1.83196 0.00004 0.00016 0.00017 0.00033 1.83229 A22 2.00061 0.00007 0.00007 0.00033 0.00039 2.00101 A23 1.84933 -0.00001 0.00002 0.00010 0.00012 1.84946 A24 1.92908 -0.00006 0.00041 -0.00025 0.00017 1.92924 A25 1.94441 0.00007 0.00023 0.00014 0.00037 1.94477 A26 1.91300 -0.00001 -0.00013 0.00006 -0.00007 1.91293 A27 1.92220 0.00002 -0.00010 0.00007 -0.00003 1.92217 A28 1.91618 -0.00001 0.00011 -0.00013 -0.00001 1.91617 A29 1.92239 0.00000 -0.00010 0.00005 -0.00005 1.92234 A30 1.89765 0.00001 0.00018 0.00001 0.00020 1.89785 A31 1.89214 -0.00001 0.00004 -0.00008 -0.00003 1.89211 D1 1.02955 -0.00001 0.00035 -0.00268 -0.00234 1.02722 D2 -3.13600 -0.00001 0.00007 -0.00253 -0.00246 -3.13846 D3 -1.05377 -0.00001 0.00013 -0.00266 -0.00253 -1.05630 D4 3.13487 -0.00001 0.00044 -0.00264 -0.00220 3.13267 D5 -1.03068 0.00000 0.00016 -0.00249 -0.00232 -1.03301 D6 1.05154 -0.00001 0.00023 -0.00262 -0.00239 1.04915 D7 -1.05930 0.00000 0.00052 -0.00256 -0.00204 -1.06134 D8 1.05834 0.00001 0.00024 -0.00241 -0.00216 1.05617 D9 3.14056 0.00000 0.00030 -0.00254 -0.00223 3.13833 D10 0.99196 0.00002 -0.00049 0.00141 0.00092 0.99288 D11 -1.12556 0.00000 -0.00022 0.00125 0.00103 -1.12452 D12 3.08665 0.00000 -0.00032 0.00130 0.00098 3.08763 D13 3.08314 0.00002 -0.00043 0.00135 0.00092 3.08406 D14 0.96563 0.00000 -0.00016 0.00119 0.00103 0.96666 D15 -1.10536 0.00000 -0.00026 0.00124 0.00098 -1.10438 D16 -1.11052 0.00000 -0.00066 0.00119 0.00053 -1.10999 D17 3.05515 -0.00002 -0.00038 0.00103 0.00065 3.05579 D18 0.98416 -0.00002 -0.00049 0.00108 0.00060 0.98476 D19 1.00903 -0.00001 -0.00003 -0.00022 -0.00025 1.00877 D20 3.12105 -0.00001 -0.00033 -0.00006 -0.00039 3.12066 D21 -1.08778 0.00000 -0.00014 -0.00006 -0.00020 -1.08798 D22 3.11077 0.00000 -0.00010 -0.00008 -0.00017 3.11060 D23 -1.06040 0.00000 -0.00039 0.00008 -0.00031 -1.06071 D24 1.01396 0.00001 -0.00020 0.00008 -0.00012 1.01384 D25 -1.08320 -0.00001 -0.00005 -0.00018 -0.00022 -1.08342 D26 1.02882 0.00000 -0.00034 -0.00002 -0.00036 1.02846 D27 3.10318 0.00000 -0.00015 -0.00002 -0.00017 3.10301 D28 2.45348 0.00000 0.00271 -0.00143 0.00127 2.45475 D29 0.27203 0.00002 0.00322 -0.00099 0.00223 0.27425 D30 -1.81616 0.00002 0.00283 -0.00116 0.00167 -1.81449 D31 3.12989 0.00002 0.00091 0.00106 0.00197 3.13185 D32 1.03718 0.00003 0.00089 0.00105 0.00194 1.03912 D33 -1.05274 0.00003 0.00088 0.00102 0.00190 -1.05084 D34 -1.11374 -0.00003 0.00086 0.00036 0.00122 -1.11252 D35 3.07674 -0.00002 0.00084 0.00036 0.00119 3.07793 D36 0.98682 -0.00002 0.00083 0.00033 0.00116 0.98798 D37 1.06341 0.00001 0.00121 0.00068 0.00189 1.06530 D38 -1.02930 0.00002 0.00119 0.00067 0.00186 -1.02744 D39 -3.11922 0.00002 0.00118 0.00064 0.00182 -3.11739 Item Value Threshold Converged? Maximum Force 0.000328 0.000015 NO RMS Force 0.000050 0.000010 NO Maximum Displacement 0.004294 0.000060 NO RMS Displacement 0.001235 0.000040 NO Predicted change in Energy=-5.722521D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.449061 0.592214 1.294375 2 1 0 0.638995 0.554988 1.318756 3 1 0 -0.797681 1.626258 1.288281 4 1 0 -0.857238 0.071632 2.160737 5 6 0 -0.440122 -1.523350 0.033846 6 1 0 -0.792126 -2.019100 0.938611 7 1 0 -0.841863 -2.024877 -0.847256 8 1 0 0.647941 -1.517106 -0.003839 9 6 0 -2.428250 -0.058388 -0.025298 10 1 0 -2.765085 0.978675 0.004383 11 1 0 -2.754856 -0.532001 -0.951933 12 1 0 -2.833767 -0.602311 0.828068 13 6 0 -0.360242 0.633909 -1.204943 14 1 0 -0.743467 0.069956 -2.058954 15 1 0 -0.791617 1.639246 -1.188232 16 8 0 1.013170 0.599592 -1.201515 17 1 0 1.387119 1.452316 -0.941393 18 7 0 -0.926491 -0.094662 0.043957 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088966 0.000000 3 H 1.091247 1.792369 0.000000 4 H 1.090045 1.783614 1.783701 0.000000 5 C 2.462645 2.671137 3.409030 2.691025 0.000000 6 H 2.657671 2.969603 3.662094 2.422599 1.090080 7 H 3.404414 3.679707 4.230042 3.666552 1.090535 8 H 2.708875 2.458233 3.693255 3.078156 1.088733 9 C 2.466173 3.404513 2.687430 2.695132 2.470276 10 H 2.679066 3.673533 2.436891 3.018686 3.415618 11 H 3.409758 4.225612 3.675211 3.695137 2.704169 12 H 2.707610 3.693263 3.053517 2.477271 2.684891 13 C 2.501243 2.715467 2.718874 3.448327 2.488924 14 H 3.406500 3.681764 3.691748 4.221225 2.647727 15 H 2.716055 3.083383 2.476555 3.698285 3.408670 16 O 2.892687 2.548285 3.245351 3.883543 2.853954 17 H 3.018276 2.544240 3.126508 4.070213 3.625533 18 N 1.504421 2.120826 2.127558 2.124431 1.509240 6 7 8 9 10 6 H 0.000000 7 H 1.786569 0.000000 8 H 1.792764 1.785693 0.000000 9 C 2.729545 2.656937 3.404596 0.000000 10 H 3.708369 3.666796 4.228207 1.090797 0.000000 11 H 3.104502 2.428823 3.667199 1.090702 1.787956 12 H 2.487531 2.966157 3.694755 1.090197 1.784010 13 C 3.437994 2.725626 2.661945 2.479414 2.713780 14 H 3.654028 2.422028 2.945893 2.643997 3.028212 15 H 4.231661 3.680297 3.665743 2.629248 2.398595 16 O 3.833638 3.233339 2.459315 3.695916 3.984106 17 H 4.509351 4.131355 3.200447 4.204581 4.284813 18 N 2.126481 2.127710 2.122373 1.503793 2.129330 11 12 13 14 15 11 H 0.000000 12 H 1.783136 0.000000 13 C 2.675357 3.432157 0.000000 14 H 2.373507 3.627147 1.092813 0.000000 15 H 2.936743 3.641486 1.094105 1.795313 0.000000 16 O 3.942184 4.512505 1.373845 2.025214 2.082861 17 H 4.592775 5.016808 1.947440 2.774755 2.200628 18 N 2.127435 2.123733 1.552805 2.117270 2.131412 16 17 18 16 O 0.000000 17 H 0.966768 0.000000 18 N 2.407379 2.952431 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 -0.401466 1.509688 -0.112658 2 1 0 0.455892 1.901789 0.432357 3 1 0 -0.345458 1.786438 -1.166742 4 1 0 -1.324197 1.895958 0.320425 5 6 0 -0.464665 -0.386765 1.457083 6 1 0 -1.352600 0.061766 1.902802 7 1 0 -0.522327 -1.473799 1.522649 8 1 0 0.437120 -0.030287 1.952107 9 6 0 -1.570992 -0.567664 -0.744185 10 1 0 -1.521936 -0.255187 -1.788115 11 1 0 -1.536495 -1.655735 -0.676792 12 1 0 -2.492791 -0.200635 -0.292402 13 6 0 0.904975 -0.563600 -0.613559 14 1 0 0.828828 -1.645560 -0.480123 15 1 0 0.873497 -0.308116 -1.676951 16 8 0 2.004656 -0.086905 0.057943 17 1 0 2.457088 0.601003 -0.448739 18 7 0 -0.400141 0.009664 0.002269 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5526351 2.6802424 2.6736787 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 284.8995237389 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= 4.67D-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= 0.999997 -0.002549 -0.000272 -0.000102 Ang= -0.29 deg. Keep R1 ints in memory in canonical form, NReq=65942971. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -289.394707093 A.U. after 9 cycles NFock= 9 Conv=0.26D-09 -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 -0.000007136 -0.000025981 -0.000044372 2 1 0.000001583 0.000008953 0.000007757 3 1 -0.000000662 -0.000007402 0.000006665 4 1 0.000006614 0.000005011 0.000007694 5 6 -0.000014597 -0.000005242 0.000046307 6 1 0.000002740 0.000008550 -0.000010154 7 1 0.000000866 -0.000000794 -0.000001395 8 1 -0.000008206 0.000001167 -0.000015854 9 6 -0.000014598 -0.000021421 0.000003427 10 1 0.000003801 -0.000005501 0.000003455 11 1 0.000002338 0.000007550 0.000006391 12 1 0.000000508 0.000007976 -0.000008775 13 6 0.000171760 -0.000067497 0.000083916 14 1 -0.000023089 0.000022047 -0.000031581 15 1 -0.000029923 0.000008502 -0.000030078 16 8 -0.000126570 0.000030350 -0.000001286 17 1 0.000011731 -0.000013107 0.000001656 18 7 0.000022839 0.000046839 -0.000023774 ------------------------------------------------------------------- Cartesian Forces: Max 0.000171760 RMS 0.000036633 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000115683 RMS 0.000015773 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 3 4 5 6 7 8 9 DE= -5.90D-07 DEPred=-5.72D-07 R= 1.03D+00 Trust test= 1.03D+00 RLast= 9.76D-03 DXMaxT set to 1.17D+00 ITU= 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00221 0.00236 0.00309 0.00430 0.00514 Eigenvalues --- 0.04430 0.04859 0.04922 0.05582 0.05752 Eigenvalues --- 0.05771 0.05821 0.05859 0.05900 0.05948 Eigenvalues --- 0.06225 0.09180 0.13663 0.14509 0.14533 Eigenvalues --- 0.15825 0.15956 0.15992 0.16000 0.16004 Eigenvalues --- 0.16026 0.16058 0.16115 0.16370 0.17167 Eigenvalues --- 0.20342 0.27426 0.28503 0.28698 0.31061 Eigenvalues --- 0.36239 0.37201 0.37225 0.37230 0.37230 Eigenvalues --- 0.37236 0.37244 0.37246 0.37311 0.37384 Eigenvalues --- 0.38017 0.40417 0.56046 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-4.97524204D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.01113 0.02890 -0.06780 -0.01220 0.03996 Iteration 1 RMS(Cart)= 0.00056429 RMS(Int)= 0.00000027 Iteration 2 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05785 0.00000 0.00004 -0.00002 0.00002 2.05787 R2 2.06216 -0.00001 0.00001 -0.00002 -0.00001 2.06215 R3 2.05989 0.00000 0.00001 0.00000 0.00001 2.05990 R4 2.84294 -0.00003 -0.00008 -0.00003 -0.00011 2.84283 R5 2.05995 -0.00001 0.00000 -0.00004 -0.00004 2.05991 R6 2.06081 0.00000 0.00002 0.00000 0.00002 2.06083 R7 2.05741 -0.00001 0.00002 -0.00002 0.00000 2.05741 R8 2.85205 -0.00001 -0.00007 0.00006 -0.00001 2.85204 R9 2.06131 -0.00001 0.00002 -0.00002 0.00000 2.06130 R10 2.06113 -0.00001 0.00001 -0.00002 -0.00001 2.06112 R11 2.06017 -0.00001 0.00001 -0.00003 -0.00002 2.06015 R12 2.84176 0.00001 -0.00004 0.00008 0.00004 2.84180 R13 2.06512 0.00002 0.00003 0.00005 0.00008 2.06520 R14 2.06756 0.00002 0.00005 0.00004 0.00009 2.06765 R15 2.59619 -0.00012 -0.00018 -0.00016 -0.00034 2.59585 R16 2.93438 -0.00003 -0.00008 -0.00013 -0.00021 2.93417 R17 1.82693 -0.00001 0.00001 -0.00002 -0.00001 1.82692 A1 1.93020 -0.00001 0.00000 -0.00002 -0.00003 1.93018 A2 1.91774 -0.00001 -0.00008 -0.00003 -0.00012 1.91762 A3 1.89662 0.00001 0.00004 0.00009 0.00012 1.89674 A4 1.91490 -0.00001 -0.00003 -0.00005 -0.00008 1.91482 A5 1.90351 0.00000 0.00004 -0.00001 0.00002 1.90354 A6 1.90046 0.00001 0.00004 0.00004 0.00008 1.90054 A7 1.92036 0.00000 0.00001 0.00000 0.00001 1.92038 A8 1.93270 0.00001 0.00006 0.00005 0.00011 1.93281 A9 1.89746 0.00000 -0.00001 0.00003 0.00003 1.89749 A10 1.92073 0.00000 -0.00005 -0.00008 -0.00013 1.92060 A11 1.89868 0.00000 0.00000 -0.00003 -0.00002 1.89866 A12 1.89322 0.00000 -0.00002 0.00002 0.00000 1.89322 A13 1.92142 0.00000 0.00001 -0.00001 0.00000 1.92142 A14 1.91578 0.00000 0.00001 -0.00003 -0.00002 1.91576 A15 1.90716 0.00000 0.00001 -0.00002 -0.00002 1.90715 A16 1.91451 0.00000 0.00003 0.00001 0.00004 1.91455 A17 1.90466 0.00000 -0.00002 0.00002 0.00000 1.90465 A18 1.90010 0.00001 -0.00004 0.00004 0.00000 1.90010 A19 1.92609 -0.00003 -0.00006 -0.00043 -0.00049 1.92559 A20 1.91732 0.00000 0.00002 -0.00004 -0.00002 1.91729 A21 1.83229 0.00002 -0.00005 0.00022 0.00017 1.83246 A22 2.00101 0.00001 0.00019 -0.00006 0.00013 2.00113 A23 1.84946 0.00000 -0.00015 0.00016 0.00001 1.84947 A24 1.92924 0.00000 0.00003 0.00019 0.00021 1.92946 A25 1.94477 0.00003 0.00011 0.00010 0.00021 1.94499 A26 1.91293 0.00000 -0.00001 -0.00007 -0.00007 1.91286 A27 1.92217 0.00001 0.00003 -0.00004 -0.00001 1.92216 A28 1.91617 -0.00001 -0.00005 0.00004 0.00000 1.91616 A29 1.92234 -0.00001 0.00002 -0.00012 -0.00010 1.92224 A30 1.89785 0.00001 0.00000 0.00011 0.00011 1.89796 A31 1.89211 0.00001 0.00000 0.00008 0.00008 1.89218 D1 1.02722 0.00001 0.00019 0.00054 0.00073 1.02795 D2 -3.13846 0.00000 0.00024 0.00032 0.00056 -3.13790 D3 -1.05630 0.00000 0.00022 0.00042 0.00065 -1.05566 D4 3.13267 0.00001 0.00023 0.00056 0.00079 3.13346 D5 -1.03301 0.00000 0.00027 0.00034 0.00061 -1.03239 D6 1.04915 0.00000 0.00026 0.00044 0.00070 1.04985 D7 -1.06134 0.00001 0.00025 0.00051 0.00076 -1.06058 D8 1.05617 0.00000 0.00029 0.00029 0.00058 1.05675 D9 3.13833 0.00000 0.00028 0.00039 0.00067 3.13900 D10 0.99288 0.00000 -0.00012 -0.00102 -0.00114 0.99174 D11 -1.12452 0.00000 -0.00017 -0.00085 -0.00102 -1.12554 D12 3.08763 -0.00001 -0.00018 -0.00094 -0.00112 3.08650 D13 3.08406 0.00000 -0.00012 -0.00101 -0.00113 3.08293 D14 0.96666 0.00000 -0.00016 -0.00084 -0.00101 0.96565 D15 -1.10438 0.00000 -0.00018 -0.00093 -0.00111 -1.10549 D16 -1.10999 -0.00001 -0.00019 -0.00111 -0.00129 -1.11128 D17 3.05579 0.00000 -0.00023 -0.00094 -0.00117 3.05462 D18 0.98476 -0.00001 -0.00024 -0.00103 -0.00127 0.98349 D19 1.00877 0.00000 -0.00036 -0.00014 -0.00050 1.00827 D20 3.12066 -0.00001 -0.00033 -0.00033 -0.00066 3.12000 D21 -1.08798 0.00000 -0.00032 -0.00022 -0.00054 -1.08852 D22 3.11060 0.00000 -0.00035 -0.00016 -0.00051 3.11008 D23 -1.06071 -0.00001 -0.00032 -0.00035 -0.00067 -1.06138 D24 1.01384 0.00000 -0.00031 -0.00024 -0.00055 1.01330 D25 -1.08342 0.00000 -0.00035 -0.00012 -0.00047 -1.08389 D26 1.02846 0.00000 -0.00032 -0.00030 -0.00063 1.02784 D27 3.10301 0.00000 -0.00031 -0.00019 -0.00050 3.10251 D28 2.45475 -0.00002 0.00131 -0.00060 0.00072 2.45546 D29 0.27425 0.00002 0.00124 0.00006 0.00130 0.27555 D30 -1.81449 0.00001 0.00128 -0.00024 0.00104 -1.81345 D31 3.13185 0.00001 -0.00023 -0.00002 -0.00026 3.13160 D32 1.03912 0.00001 -0.00020 -0.00003 -0.00023 1.03888 D33 -1.05084 0.00001 -0.00023 0.00000 -0.00022 -1.05106 D34 -1.11252 -0.00001 -0.00039 -0.00034 -0.00073 -1.11324 D35 3.07793 -0.00001 -0.00036 -0.00035 -0.00070 3.07723 D36 0.98798 -0.00001 -0.00038 -0.00031 -0.00069 0.98728 D37 1.06530 -0.00001 -0.00024 -0.00019 -0.00043 1.06486 D38 -1.02744 0.00000 -0.00021 -0.00020 -0.00041 -1.02785 D39 -3.11739 0.00000 -0.00023 -0.00017 -0.00040 -3.11779 Item Value Threshold Converged? Maximum Force 0.000116 0.000015 NO RMS Force 0.000016 0.000010 NO Maximum Displacement 0.002033 0.000060 NO RMS Displacement 0.000564 0.000040 NO Predicted change in Energy=-9.734675D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.449021 0.592184 1.294241 2 1 0 0.639069 0.555476 1.318487 3 1 0 -0.798110 1.626068 1.288454 4 1 0 -0.856727 0.071321 2.160666 5 6 0 -0.440282 -1.523410 0.033983 6 1 0 -0.791479 -2.018682 0.939297 7 1 0 -0.842939 -2.025285 -0.846517 8 1 0 0.647740 -1.517346 -0.004895 9 6 0 -2.428205 -0.058303 -0.025428 10 1 0 -2.764995 0.978758 0.004756 11 1 0 -2.754786 -0.531436 -0.952308 12 1 0 -2.833764 -0.602601 0.827662 13 6 0 -0.360043 0.633768 -1.204932 14 1 0 -0.742980 0.069773 -2.059098 15 1 0 -0.791907 1.638957 -1.188705 16 8 0 1.013200 0.599925 -1.201372 17 1 0 1.387015 1.452475 -0.940501 18 7 0 -0.926426 -0.094650 0.043861 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088979 0.000000 3 H 1.091244 1.792359 0.000000 4 H 1.090053 1.783558 1.783655 0.000000 5 C 2.462531 2.671463 3.408951 2.690608 0.000000 6 H 2.657044 2.969266 3.661441 2.421592 1.090058 7 H 3.404285 3.680206 4.229951 3.665937 1.090547 8 H 2.709382 2.459270 3.693817 3.078463 1.088733 9 C 2.466136 3.404556 2.687117 2.695431 2.470204 10 H 2.678796 3.673242 2.436294 3.018754 3.415551 11 H 3.409700 4.225653 3.674836 3.695477 2.704388 12 H 2.707805 3.693592 3.053388 2.477851 2.684506 13 C 2.501101 2.715142 2.719106 3.448229 2.488928 14 H 3.406495 3.681582 3.692045 4.221297 2.647801 15 H 2.716307 3.083445 2.477201 3.698644 3.408690 16 O 2.892445 2.547870 3.245466 3.883214 2.854341 17 H 3.017483 2.543041 3.126204 4.069300 3.625538 18 N 1.504363 2.120875 2.127522 2.124445 1.509234 6 7 8 9 10 6 H 0.000000 7 H 1.786568 0.000000 8 H 1.792815 1.785624 0.000000 9 C 2.729955 2.656365 3.404506 0.000000 10 H 3.708474 3.666502 4.228166 1.090795 0.000000 11 H 3.105583 2.428567 3.666987 1.090695 1.787948 12 H 2.487705 2.964843 3.694696 1.090184 1.783984 13 C 3.437927 2.726208 2.661392 2.479411 2.714066 14 H 3.654363 2.422728 2.944962 2.644276 3.028909 15 H 4.231633 3.680539 3.665548 2.628949 2.398600 16 O 3.833593 3.234641 2.459259 3.695860 3.984096 17 H 4.508704 4.132353 3.200270 4.204249 4.284519 18 N 2.126479 2.127697 2.122367 1.503815 2.129335 11 12 13 14 15 11 H 0.000000 12 H 1.783142 0.000000 13 C 2.675128 3.432104 0.000000 14 H 2.373563 3.627237 1.092855 0.000000 15 H 2.935878 3.641359 1.094155 1.795081 0.000000 16 O 3.942047 4.512448 1.373666 2.025074 2.082826 17 H 4.592446 5.016445 1.947414 2.774889 2.200928 18 N 2.127448 2.123746 1.552696 2.117339 2.131363 16 17 18 16 O 0.000000 17 H 0.966765 0.000000 18 N 2.407321 2.952047 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 -0.401145 1.509133 -0.119081 2 1 0 0.456468 1.903501 0.423919 3 1 0 -0.345537 1.781429 -1.174342 4 1 0 -1.323609 1.897501 0.312711 5 6 0 -0.465167 -0.380484 1.458673 6 1 0 -1.352547 0.071020 1.902440 7 1 0 -0.524166 -1.467171 1.528838 8 1 0 0.437102 -0.023155 1.952196 9 6 0 -1.570892 -0.570638 -0.742036 10 1 0 -1.521858 -0.262161 -1.787154 11 1 0 -1.536288 -1.658433 -0.670473 12 1 0 -2.492710 -0.201939 -0.291688 13 6 0 0.905041 -0.566341 -0.610808 14 1 0 0.828992 -1.647757 -0.472653 15 1 0 0.873536 -0.316010 -1.675475 16 8 0 2.004666 -0.086746 0.058349 17 1 0 2.456747 0.599453 -0.450952 18 7 0 -0.400068 0.009667 0.002194 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5528321 2.6803145 2.6737288 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 284.9052737036 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= 4.67D-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= 0.999998 0.002127 0.000068 0.000064 Ang= 0.24 deg. Keep R1 ints in memory in canonical form, NReq=65942971. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -289.394707233 A.U. after 8 cycles NFock= 8 Conv=0.39D-09 -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 0.000001844 -0.000000934 -0.000002373 2 1 -0.000005748 -0.000000587 -0.000001693 3 1 0.000003699 -0.000001250 0.000000691 4 1 -0.000000047 0.000004930 -0.000001133 5 6 -0.000002842 -0.000009677 -0.000007314 6 1 0.000003029 0.000002477 -0.000002506 7 1 0.000000714 0.000001805 0.000004327 8 1 -0.000001923 0.000003133 0.000004108 9 6 -0.000005505 -0.000002227 0.000001997 10 1 0.000002964 -0.000004768 -0.000000025 11 1 0.000002124 0.000002896 0.000004399 12 1 -0.000000715 0.000002110 -0.000002885 13 6 0.000026514 0.000001229 -0.000016575 14 1 -0.000009675 0.000001568 0.000001397 15 1 -0.000004638 -0.000002433 -0.000001681 16 8 -0.000006327 0.000006875 0.000007687 17 1 0.000002752 -0.000005480 -0.000001988 18 7 -0.000006221 0.000000332 0.000013567 ------------------------------------------------------------------- Cartesian Forces: Max 0.000026514 RMS 0.000006012 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000012827 RMS 0.000003021 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 3 4 5 6 7 8 9 10 DE= -1.40D-07 DEPred=-9.73D-08 R= 1.43D+00 Trust test= 1.43D+00 RLast= 4.99D-03 DXMaxT set to 1.17D+00 ITU= 0 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00214 0.00237 0.00335 0.00441 0.00516 Eigenvalues --- 0.04579 0.04828 0.04909 0.05473 0.05722 Eigenvalues --- 0.05773 0.05822 0.05876 0.05900 0.05940 Eigenvalues --- 0.05986 0.09480 0.13721 0.14438 0.14581 Eigenvalues --- 0.15560 0.15983 0.15988 0.16003 0.16007 Eigenvalues --- 0.16035 0.16076 0.16099 0.16367 0.17073 Eigenvalues --- 0.19984 0.27518 0.28353 0.28718 0.31052 Eigenvalues --- 0.36047 0.37199 0.37225 0.37230 0.37232 Eigenvalues --- 0.37236 0.37245 0.37256 0.37318 0.37393 Eigenvalues --- 0.38093 0.39456 0.56033 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-2.22627912D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.93133 0.08144 -0.03308 0.00604 0.01427 Iteration 1 RMS(Cart)= 0.00013301 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05787 -0.00001 0.00000 -0.00001 -0.00001 2.05786 R2 2.06215 0.00000 0.00000 0.00000 -0.00001 2.06215 R3 2.05990 0.00000 0.00000 0.00000 0.00000 2.05990 R4 2.84283 0.00000 -0.00001 -0.00002 -0.00003 2.84281 R5 2.05991 0.00000 -0.00001 0.00000 -0.00001 2.05990 R6 2.06083 0.00000 -0.00001 -0.00001 -0.00001 2.06082 R7 2.05741 0.00000 0.00000 0.00000 0.00000 2.05740 R8 2.85204 0.00000 0.00000 -0.00001 -0.00001 2.85203 R9 2.06130 -0.00001 -0.00001 -0.00001 -0.00001 2.06129 R10 2.06112 -0.00001 -0.00001 -0.00001 -0.00001 2.06110 R11 2.06015 0.00000 0.00000 0.00000 -0.00001 2.06014 R12 2.84180 0.00000 -0.00001 0.00000 -0.00001 2.84179 R13 2.06520 0.00000 -0.00001 0.00001 0.00000 2.06520 R14 2.06765 0.00000 0.00000 0.00001 0.00000 2.06765 R15 2.59585 0.00000 -0.00004 -0.00001 -0.00004 2.59581 R16 2.93417 0.00001 0.00010 0.00000 0.00010 2.93427 R17 1.82692 0.00000 0.00000 0.00000 -0.00001 1.82691 A1 1.93018 0.00000 -0.00001 -0.00001 -0.00001 1.93016 A2 1.91762 0.00000 -0.00002 0.00002 0.00000 1.91763 A3 1.89674 0.00000 0.00001 -0.00002 -0.00002 1.89673 A4 1.91482 0.00000 -0.00001 0.00000 -0.00002 1.91480 A5 1.90354 0.00000 0.00002 0.00000 0.00002 1.90356 A6 1.90054 0.00000 0.00001 0.00001 0.00003 1.90056 A7 1.92038 0.00000 -0.00001 0.00002 0.00001 1.92039 A8 1.93281 0.00000 -0.00002 0.00000 -0.00002 1.93279 A9 1.89749 0.00000 0.00001 -0.00001 0.00001 1.89750 A10 1.92060 0.00000 -0.00001 0.00003 0.00002 1.92063 A11 1.89866 0.00000 0.00001 0.00000 0.00002 1.89867 A12 1.89322 -0.00001 0.00001 -0.00005 -0.00004 1.89318 A13 1.92142 0.00000 -0.00001 0.00000 0.00000 1.92142 A14 1.91576 0.00000 -0.00001 0.00000 0.00000 1.91576 A15 1.90715 0.00000 0.00002 -0.00003 -0.00001 1.90713 A16 1.91455 0.00000 -0.00001 0.00000 0.00000 1.91454 A17 1.90465 0.00000 0.00000 -0.00001 -0.00001 1.90465 A18 1.90010 0.00000 0.00000 0.00003 0.00003 1.90013 A19 1.92559 0.00000 0.00001 -0.00005 -0.00005 1.92555 A20 1.91729 0.00001 0.00001 0.00008 0.00009 1.91738 A21 1.83246 0.00000 -0.00004 0.00000 -0.00004 1.83242 A22 2.00113 0.00000 0.00004 0.00001 0.00004 2.00117 A23 1.84947 0.00000 -0.00004 -0.00001 -0.00004 1.84943 A24 1.92946 -0.00001 0.00002 -0.00003 -0.00001 1.92944 A25 1.94499 0.00001 0.00002 0.00004 0.00006 1.94505 A26 1.91286 0.00000 0.00002 -0.00001 0.00001 1.91287 A27 1.92216 0.00000 0.00002 0.00001 0.00002 1.92218 A28 1.91616 0.00000 -0.00002 -0.00001 -0.00003 1.91613 A29 1.92224 0.00000 0.00002 -0.00002 0.00001 1.92225 A30 1.89796 0.00000 -0.00002 -0.00002 -0.00003 1.89792 A31 1.89218 0.00000 -0.00001 0.00004 0.00003 1.89221 D1 1.02795 0.00000 -0.00024 -0.00010 -0.00034 1.02762 D2 -3.13790 0.00000 -0.00019 -0.00012 -0.00031 -3.13821 D3 -1.05566 0.00000 -0.00021 -0.00007 -0.00028 -1.05594 D4 3.13346 0.00000 -0.00023 -0.00012 -0.00035 3.13311 D5 -1.03239 0.00000 -0.00018 -0.00015 -0.00033 -1.03272 D6 1.04985 0.00000 -0.00020 -0.00010 -0.00030 1.04955 D7 -1.06058 0.00000 -0.00023 -0.00012 -0.00035 -1.06093 D8 1.05675 0.00000 -0.00018 -0.00014 -0.00032 1.05643 D9 3.13900 0.00000 -0.00020 -0.00009 -0.00029 3.13870 D10 0.99174 0.00000 0.00004 -0.00001 0.00003 0.99177 D11 -1.12554 0.00000 -0.00001 0.00000 -0.00001 -1.12555 D12 3.08650 0.00000 0.00001 -0.00003 -0.00002 3.08648 D13 3.08293 0.00000 0.00004 0.00002 0.00006 3.08299 D14 0.96565 0.00000 -0.00001 0.00003 0.00002 0.96567 D15 -1.10549 0.00000 0.00001 0.00000 0.00001 -1.10548 D16 -1.11128 0.00000 0.00004 0.00003 0.00007 -1.11121 D17 3.05462 0.00000 0.00000 0.00004 0.00004 3.05466 D18 0.98349 0.00000 0.00002 0.00001 0.00002 0.98351 D19 1.00827 0.00000 -0.00005 -0.00012 -0.00017 1.00810 D20 3.12000 0.00000 -0.00001 -0.00014 -0.00014 3.11985 D21 -1.08852 0.00000 -0.00003 -0.00014 -0.00017 -1.08868 D22 3.11008 0.00000 -0.00004 -0.00014 -0.00019 3.10990 D23 -1.06138 0.00000 0.00000 -0.00016 -0.00016 -1.06154 D24 1.01330 0.00000 -0.00002 -0.00016 -0.00018 1.01311 D25 -1.08389 0.00000 -0.00005 -0.00012 -0.00018 -1.08407 D26 1.02784 0.00000 -0.00001 -0.00014 -0.00015 1.02769 D27 3.10251 0.00000 -0.00003 -0.00015 -0.00017 3.10234 D28 2.45546 0.00000 0.00032 -0.00027 0.00005 2.45552 D29 0.27555 0.00000 0.00028 -0.00027 0.00001 0.27556 D30 -1.81345 0.00000 0.00029 -0.00024 0.00005 -1.81340 D31 3.13160 0.00000 0.00000 0.00000 0.00000 3.13160 D32 1.03888 0.00000 0.00000 0.00003 0.00003 1.03891 D33 -1.05106 0.00000 0.00000 0.00003 0.00003 -1.05103 D34 -1.11324 0.00000 -0.00003 -0.00006 -0.00009 -1.11333 D35 3.07723 0.00000 -0.00002 -0.00004 -0.00006 3.07717 D36 0.98728 0.00000 -0.00003 -0.00003 -0.00006 0.98722 D37 1.06486 0.00000 0.00000 -0.00008 -0.00007 1.06479 D38 -1.02785 0.00000 0.00001 -0.00005 -0.00004 -1.02789 D39 -3.11779 0.00000 0.00000 -0.00005 -0.00004 -3.11784 Item Value Threshold Converged? Maximum Force 0.000013 0.000015 YES RMS Force 0.000003 0.000010 YES Maximum Displacement 0.000561 0.000060 NO RMS Displacement 0.000133 0.000040 NO Predicted change in Energy=-4.776550D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.449010 0.592190 1.294214 2 1 0 0.639061 0.555203 1.318568 3 1 0 -0.797813 1.626166 1.288281 4 1 0 -0.856936 0.071557 2.160670 5 6 0 -0.440270 -1.523404 0.033976 6 1 0 -0.791434 -2.018695 0.939286 7 1 0 -0.842897 -2.025287 -0.846527 8 1 0 0.647750 -1.517269 -0.004877 9 6 0 -2.428222 -0.058338 -0.025398 10 1 0 -2.765020 0.978706 0.004949 11 1 0 -2.754791 -0.531321 -0.952350 12 1 0 -2.833789 -0.602774 0.827597 13 6 0 -0.360035 0.633768 -1.204965 14 1 0 -0.743009 0.069752 -2.059104 15 1 0 -0.791976 1.638926 -1.188750 16 8 0 1.013187 0.599969 -1.201345 17 1 0 1.387013 1.452502 -0.940446 18 7 0 -0.926447 -0.094660 0.043872 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088971 0.000000 3 H 1.091240 1.792341 0.000000 4 H 1.090050 1.783552 1.783639 0.000000 5 C 2.462522 2.671280 3.408945 2.690788 0.000000 6 H 2.657056 2.969027 3.661536 2.421822 1.090053 7 H 3.404277 3.680049 4.229958 3.666086 1.090541 8 H 2.709305 2.459009 3.693656 3.078642 1.088731 9 C 2.466140 3.404542 2.687292 2.695312 2.470202 10 H 2.678714 3.673244 2.436401 3.018417 3.415533 11 H 3.409686 4.225617 3.674907 3.695431 2.704455 12 H 2.707923 3.693596 3.053785 2.477853 2.684460 13 C 2.501108 2.715251 2.718966 3.448260 2.488937 14 H 3.406482 3.681636 3.691939 4.221312 2.647788 15 H 2.716320 3.083661 2.477071 3.698578 3.408678 16 O 2.892386 2.547928 3.245156 3.883262 2.854342 17 H 3.017420 2.543172 3.125836 4.069305 3.625532 18 N 1.504349 2.120846 2.127520 2.124451 1.509230 6 7 8 9 10 6 H 0.000000 7 H 1.786566 0.000000 8 H 1.792797 1.785633 0.000000 9 C 2.729961 2.656388 3.404483 0.000000 10 H 3.708428 3.666544 4.228119 1.090787 0.000000 11 H 3.105694 2.428677 3.667027 1.090688 1.787934 12 H 2.487674 2.964774 3.694648 1.090181 1.783973 13 C 3.437947 2.726208 2.661354 2.479474 2.714190 14 H 3.654353 2.422707 2.944944 2.644298 3.029033 15 H 4.231634 3.680511 3.665506 2.628954 2.398690 16 O 3.833583 3.234643 2.459224 3.695878 3.984148 17 H 4.508684 4.132353 3.200210 4.204281 4.284582 18 N 2.126477 2.127701 2.122331 1.503810 2.129315 11 12 13 14 15 11 H 0.000000 12 H 1.783131 0.000000 13 C 2.675090 3.432172 0.000000 14 H 2.373492 3.627216 1.092857 0.000000 15 H 2.935728 3.641411 1.094156 1.795054 0.000000 16 O 3.942014 4.512474 1.373642 2.025118 2.082835 17 H 4.592412 5.016504 1.947428 2.774957 2.201000 18 N 2.127433 2.123760 1.552748 2.117354 2.131375 16 17 18 16 O 0.000000 17 H 0.966761 0.000000 18 N 2.407334 2.952066 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 -0.401082 1.509110 -0.119288 2 1 0 0.456373 1.903505 0.423926 3 1 0 -0.345119 1.781277 -1.174560 4 1 0 -1.323662 1.897593 0.312145 5 6 0 -0.465180 -0.380282 1.458719 6 1 0 -1.352532 0.071302 1.902444 7 1 0 -0.524182 -1.466953 1.529046 8 1 0 0.437100 -0.022860 1.952151 9 6 0 -1.570933 -0.570694 -0.741951 10 1 0 -1.521968 -0.262227 -1.787067 11 1 0 -1.536261 -1.658479 -0.670382 12 1 0 -2.492753 -0.202052 -0.291569 13 6 0 0.905062 -0.566469 -0.610720 14 1 0 0.828936 -1.647863 -0.472416 15 1 0 0.873512 -0.316328 -1.675432 16 8 0 2.004655 -0.086751 0.058353 17 1 0 2.456750 0.599391 -0.451006 18 7 0 -0.400091 0.009674 0.002191 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5528741 2.6803060 2.6737173 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 284.9053550628 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= 4.67D-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 0.000067 0.000003 0.000011 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=65942971. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -289.394707240 A.U. after 7 cycles NFock= 7 Conv=0.43D-09 -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 0.000001664 -0.000000418 0.000000770 2 1 -0.000000637 0.000001127 0.000000111 3 1 0.000000533 0.000000690 -0.000000210 4 1 -0.000000365 0.000001054 -0.000000605 5 6 0.000001321 -0.000004103 -0.000002049 6 1 0.000000375 0.000000487 0.000000911 7 1 -0.000000637 0.000000561 0.000001786 8 1 -0.000000322 -0.000001267 0.000001078 9 6 -0.000001088 0.000002244 -0.000000482 10 1 -0.000000034 0.000000273 -0.000000454 11 1 -0.000000055 0.000000100 0.000000266 12 1 0.000001142 0.000000640 -0.000000038 13 6 0.000001055 0.000001864 -0.000000703 14 1 0.000000601 -0.000000553 0.000000165 15 1 -0.000000019 0.000000090 -0.000001218 16 8 -0.000000339 -0.000002082 -0.000000137 17 1 -0.000001039 -0.000000970 -0.000001099 18 7 -0.000002158 0.000000264 0.000001906 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004103 RMS 0.000001141 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000004544 RMS 0.000000788 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 3 4 5 6 7 8 9 10 11 DE= -6.91D-09 DEPred=-4.78D-09 R= 1.45D+00 Trust test= 1.45D+00 RLast= 1.12D-03 DXMaxT set to 1.17D+00 ITU= 0 0 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00206 0.00239 0.00353 0.00424 0.00517 Eigenvalues --- 0.04564 0.04899 0.04922 0.05458 0.05769 Eigenvalues --- 0.05772 0.05799 0.05849 0.05897 0.05919 Eigenvalues --- 0.06115 0.09552 0.13718 0.14515 0.14545 Eigenvalues --- 0.15618 0.15961 0.15997 0.16001 0.16009 Eigenvalues --- 0.16040 0.16091 0.16213 0.17130 0.17273 Eigenvalues --- 0.20000 0.27533 0.28299 0.28859 0.31289 Eigenvalues --- 0.35929 0.37123 0.37214 0.37228 0.37231 Eigenvalues --- 0.37239 0.37247 0.37274 0.37315 0.37396 Eigenvalues --- 0.37782 0.39396 0.55981 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-1.19452699D-10. DidBck=F Rises=F RFO-DIIS coefs: 0.93802 0.06303 -0.00416 -0.00005 0.00317 Iteration 1 RMS(Cart)= 0.00002157 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 2.05786 0.00000 0.00000 0.00000 0.00000 2.05785 R2 2.06215 0.00000 0.00000 0.00000 0.00000 2.06215 R3 2.05990 0.00000 0.00000 0.00000 0.00000 2.05989 R4 2.84281 0.00000 0.00000 0.00000 0.00000 2.84281 R5 2.05990 0.00000 0.00000 0.00000 0.00000 2.05990 R6 2.06082 0.00000 0.00000 0.00000 0.00000 2.06082 R7 2.05740 0.00000 0.00000 0.00000 0.00000 2.05740 R8 2.85203 0.00000 0.00000 0.00001 0.00001 2.85205 R9 2.06129 0.00000 0.00000 0.00000 0.00000 2.06129 R10 2.06110 0.00000 0.00000 0.00000 0.00000 2.06110 R11 2.06014 0.00000 0.00000 0.00000 0.00000 2.06014 R12 2.84179 0.00000 0.00000 0.00000 0.00000 2.84179 R13 2.06520 0.00000 0.00000 0.00000 0.00000 2.06520 R14 2.06765 0.00000 0.00000 0.00000 0.00000 2.06766 R15 2.59581 0.00000 0.00000 0.00000 0.00000 2.59580 R16 2.93427 0.00000 0.00001 0.00000 0.00001 2.93428 R17 1.82691 0.00000 0.00000 0.00000 0.00000 1.82691 A1 1.93016 0.00000 0.00000 -0.00001 -0.00001 1.93016 A2 1.91763 0.00000 0.00000 0.00001 0.00001 1.91763 A3 1.89673 0.00000 0.00000 0.00001 0.00001 1.89673 A4 1.91480 0.00000 0.00000 0.00000 0.00000 1.91480 A5 1.90356 0.00000 0.00000 0.00000 0.00000 1.90356 A6 1.90056 0.00000 0.00000 0.00000 0.00000 1.90056 A7 1.92039 0.00000 0.00000 0.00000 0.00000 1.92039 A8 1.93279 0.00000 0.00000 -0.00001 -0.00001 1.93278 A9 1.89750 0.00000 0.00000 0.00000 0.00000 1.89749 A10 1.92063 0.00000 0.00000 0.00001 0.00001 1.92063 A11 1.89867 0.00000 0.00000 0.00000 0.00000 1.89867 A12 1.89318 0.00000 0.00000 0.00000 0.00001 1.89318 A13 1.92142 0.00000 0.00000 0.00000 0.00000 1.92142 A14 1.91576 0.00000 0.00000 0.00000 0.00000 1.91576 A15 1.90713 0.00000 0.00000 0.00000 0.00001 1.90714 A16 1.91454 0.00000 0.00000 0.00000 0.00000 1.91455 A17 1.90465 0.00000 0.00000 0.00000 0.00000 1.90465 A18 1.90013 0.00000 0.00000 -0.00001 -0.00001 1.90012 A19 1.92555 0.00000 0.00000 -0.00001 0.00000 1.92554 A20 1.91738 0.00000 -0.00001 0.00000 0.00000 1.91738 A21 1.83242 0.00000 0.00000 0.00000 0.00000 1.83242 A22 2.00117 0.00000 0.00000 0.00001 0.00001 2.00118 A23 1.84943 0.00000 0.00000 0.00001 0.00001 1.84943 A24 1.92944 0.00000 0.00000 -0.00001 -0.00001 1.92944 A25 1.94505 0.00000 0.00000 -0.00001 -0.00001 1.94504 A26 1.91287 0.00000 0.00000 0.00000 0.00000 1.91287 A27 1.92218 0.00000 0.00000 0.00000 0.00000 1.92218 A28 1.91613 0.00000 0.00000 0.00000 0.00000 1.91614 A29 1.92225 0.00000 0.00000 0.00000 0.00000 1.92225 A30 1.89792 0.00000 0.00000 0.00000 0.00000 1.89792 A31 1.89221 0.00000 0.00000 0.00000 -0.00001 1.89221 D1 1.02762 0.00000 0.00002 -0.00002 0.00000 1.02761 D2 -3.13821 0.00000 0.00002 -0.00002 0.00000 -3.13821 D3 -1.05594 0.00000 0.00002 -0.00002 0.00000 -1.05594 D4 3.13311 0.00000 0.00002 -0.00002 0.00000 3.13310 D5 -1.03272 0.00000 0.00002 -0.00002 0.00000 -1.03272 D6 1.04955 0.00000 0.00002 -0.00002 -0.00001 1.04955 D7 -1.06093 0.00000 0.00002 -0.00003 -0.00001 -1.06094 D8 1.05643 0.00000 0.00002 -0.00002 -0.00001 1.05643 D9 3.13870 0.00000 0.00002 -0.00003 -0.00001 3.13869 D10 0.99177 0.00000 -0.00001 -0.00004 -0.00005 0.99171 D11 -1.12555 0.00000 -0.00001 -0.00004 -0.00006 -1.12561 D12 3.08648 0.00000 -0.00001 -0.00004 -0.00005 3.08643 D13 3.08299 0.00000 -0.00002 -0.00004 -0.00006 3.08293 D14 0.96567 0.00000 -0.00002 -0.00004 -0.00006 0.96561 D15 -1.10548 0.00000 -0.00001 -0.00004 -0.00005 -1.10553 D16 -1.11121 0.00000 -0.00001 -0.00003 -0.00005 -1.11125 D17 3.05466 0.00000 -0.00002 -0.00003 -0.00005 3.05461 D18 0.98351 0.00000 -0.00001 -0.00003 -0.00004 0.98346 D19 1.00810 0.00000 0.00000 -0.00001 -0.00001 1.00809 D20 3.11985 0.00000 0.00000 -0.00001 0.00000 3.11985 D21 -1.08868 0.00000 0.00000 -0.00001 -0.00001 -1.08869 D22 3.10990 0.00000 0.00000 -0.00001 -0.00001 3.10989 D23 -1.06154 0.00000 0.00000 0.00000 0.00000 -1.06154 D24 1.01311 0.00000 0.00000 -0.00001 0.00000 1.01311 D25 -1.08407 0.00000 0.00000 -0.00001 -0.00001 -1.08408 D26 1.02769 0.00000 0.00000 -0.00001 -0.00001 1.02768 D27 3.10234 0.00000 0.00000 -0.00001 -0.00001 3.10232 D28 2.45552 0.00000 0.00001 -0.00005 -0.00004 2.45548 D29 0.27556 0.00000 0.00001 -0.00005 -0.00004 0.27552 D30 -1.81340 0.00000 0.00001 -0.00006 -0.00005 -1.81345 D31 3.13160 0.00000 0.00001 -0.00002 -0.00001 3.13159 D32 1.03891 0.00000 0.00001 -0.00002 -0.00002 1.03890 D33 -1.05103 0.00000 0.00001 -0.00002 -0.00001 -1.05105 D34 -1.11333 0.00000 0.00002 -0.00003 -0.00001 -1.11334 D35 3.07717 0.00000 0.00001 -0.00003 -0.00002 3.07715 D36 0.98722 0.00000 0.00001 -0.00003 -0.00002 0.98721 D37 1.06479 0.00000 0.00002 -0.00002 0.00000 1.06479 D38 -1.02789 0.00000 0.00001 -0.00002 -0.00001 -1.02790 D39 -3.11784 0.00000 0.00001 -0.00002 -0.00001 -3.11785 Item Value Threshold Converged? Maximum Force 0.000005 0.000015 YES RMS Force 0.000001 0.000010 YES Maximum Displacement 0.000091 0.000060 NO RMS Displacement 0.000022 0.000040 YES Predicted change in Energy=-1.855801D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.449014 0.592188 1.294223 2 1 0 0.639054 0.555203 1.318590 3 1 0 -0.797814 1.626165 1.288288 4 1 0 -0.856956 0.071558 2.160673 5 6 0 -0.440269 -1.523413 0.033973 6 1 0 -0.791390 -2.018690 0.939306 7 1 0 -0.842941 -2.025303 -0.846503 8 1 0 0.647750 -1.517288 -0.004925 9 6 0 -2.428220 -0.058332 -0.025403 10 1 0 -2.765019 0.978712 0.004952 11 1 0 -2.754785 -0.531307 -0.952361 12 1 0 -2.833785 -0.602778 0.827585 13 6 0 -0.360030 0.633771 -1.204963 14 1 0 -0.742994 0.069746 -2.059099 15 1 0 -0.791978 1.638926 -1.188762 16 8 0 1.013190 0.599972 -1.201330 17 1 0 1.387005 1.452521 -0.940469 18 7 0 -0.926446 -0.094661 0.043875 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088969 0.000000 3 H 1.091241 1.792336 0.000000 4 H 1.090049 1.783553 1.783636 0.000000 5 C 2.462534 2.671297 3.408957 2.690802 0.000000 6 H 2.657042 2.968999 3.661530 2.421812 1.090052 7 H 3.404283 3.680075 4.229963 3.666078 1.090539 8 H 2.709347 2.459062 3.693691 3.078698 1.088730 9 C 2.466140 3.404544 2.687292 2.695305 2.470211 10 H 2.678712 3.673244 2.436399 3.018404 3.415543 11 H 3.409686 4.225620 3.674905 3.695427 2.704462 12 H 2.707919 3.693592 3.053786 2.477843 2.684457 13 C 2.501115 2.715265 2.718971 3.448264 2.488944 14 H 3.406485 3.681645 3.691944 4.221311 2.647782 15 H 2.716339 3.083687 2.477090 3.698591 3.408690 16 O 2.892384 2.547936 3.245151 3.883262 2.854344 17 H 3.017447 2.543218 3.125851 4.069336 3.625555 18 N 1.504351 2.120852 2.127522 2.124450 1.509238 6 7 8 9 10 6 H 0.000000 7 H 1.786565 0.000000 8 H 1.792791 1.785635 0.000000 9 C 2.729996 2.656368 3.404491 0.000000 10 H 3.708456 3.666533 4.228132 1.090786 0.000000 11 H 3.105742 2.428657 3.667020 1.090688 1.787934 12 H 2.487703 2.964727 3.694656 1.090180 1.783974 13 C 3.437952 2.726238 2.661347 2.479472 2.714195 14 H 3.654359 2.422727 2.944907 2.644298 3.029045 15 H 4.231646 3.680531 3.665511 2.628950 2.398693 16 O 3.833565 3.234686 2.459212 3.695872 3.984146 17 H 4.508688 4.132402 3.200235 4.204279 4.284579 18 N 2.126482 2.127704 2.122343 1.503810 2.129318 11 12 13 14 15 11 H 0.000000 12 H 1.783130 0.000000 13 C 2.675082 3.432167 0.000000 14 H 2.373486 3.627208 1.092856 0.000000 15 H 2.935712 3.641410 1.094156 1.795052 0.000000 16 O 3.942006 4.512462 1.373640 2.025115 2.082838 17 H 4.592400 5.016506 1.947419 2.774941 2.200991 18 N 2.127432 2.123752 1.552752 2.117354 2.131385 16 17 18 16 O 0.000000 17 H 0.966760 0.000000 18 N 2.407331 2.952078 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 -0.401087 1.509153 -0.118767 2 1 0 0.456360 1.903372 0.424585 3 1 0 -0.345118 1.781686 -1.173944 4 1 0 -1.323676 1.897480 0.312788 5 6 0 -0.465182 -0.380794 1.458594 6 1 0 -1.352507 0.070679 1.902486 7 1 0 -0.524239 -1.467484 1.528536 8 1 0 0.437115 -0.023586 1.952149 9 6 0 -1.570926 -0.570440 -0.742157 10 1 0 -1.521964 -0.261605 -1.787164 11 1 0 -1.536247 -1.658249 -0.670970 12 1 0 -2.492744 -0.201961 -0.291640 13 6 0 0.905067 -0.566258 -0.610915 14 1 0 0.828942 -1.647697 -0.472972 15 1 0 0.873518 -0.315764 -1.675544 16 8 0 2.004651 -0.086761 0.058327 17 1 0 2.456762 0.599526 -0.450821 18 7 0 -0.400092 0.009674 0.002195 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5528450 2.6803024 2.6737193 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 284.9050794238 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= 4.67D-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 -0.000173 0.000001 -0.000001 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=65942971. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -289.394707236 A.U. after 6 cycles NFock= 6 Conv=0.35D-09 -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 0.000000358 -0.000000267 -0.000000162 2 1 0.000000381 0.000000235 -0.000000291 3 1 0.000000287 0.000000635 -0.000000686 4 1 -0.000000108 0.000000570 -0.000000074 5 6 -0.000000114 -0.000000932 -0.000000154 6 1 -0.000000457 0.000000322 0.000000997 7 1 -0.000000741 0.000000151 0.000000646 8 1 -0.000000185 0.000000028 0.000000758 9 6 -0.000000221 0.000000283 0.000000315 10 1 0.000000276 0.000000612 -0.000000216 11 1 -0.000000288 0.000000033 0.000000034 12 1 -0.000000184 0.000000570 0.000000343 13 6 -0.000000517 -0.000001579 -0.000000085 14 1 -0.000000123 -0.000000719 -0.000000216 15 1 0.000000485 -0.000000207 -0.000000380 16 8 0.000000534 -0.000000532 -0.000000402 17 1 0.000000498 -0.000000577 -0.000000498 18 7 0.000000119 0.000001374 0.000000072 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001579 RMS 0.000000512 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000648 RMS 0.000000190 Search for a local minimum. Step number 12 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 11 12 DE= 3.44D-09 DEPred=-1.86D-10 R=-1.85D+01 Trust test=-1.85D+01 RLast= 1.85D-04 DXMaxT set to 5.83D-01 ITU= -1 0 0 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00206 0.00247 0.00355 0.00423 0.00515 Eigenvalues --- 0.04595 0.04904 0.04966 0.05527 0.05618 Eigenvalues --- 0.05777 0.05785 0.05836 0.05896 0.05935 Eigenvalues --- 0.06263 0.09583 0.13688 0.14375 0.14525 Eigenvalues --- 0.15523 0.15779 0.15998 0.16003 0.16016 Eigenvalues --- 0.16065 0.16114 0.16141 0.16886 0.17851 Eigenvalues --- 0.20286 0.27579 0.28080 0.29337 0.30889 Eigenvalues --- 0.36130 0.37035 0.37221 0.37228 0.37232 Eigenvalues --- 0.37238 0.37256 0.37288 0.37340 0.37399 Eigenvalues --- 0.38189 0.40427 0.56115 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-7.02001945D-12. DidBck=F Rises=F RFO-DIIS coefs: 0.92735 0.06892 0.00292 0.00011 0.00071 Iteration 1 RMS(Cart)= 0.00000447 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 2.05785 0.00000 0.00000 0.00000 0.00000 2.05785 R2 2.06215 0.00000 0.00000 0.00000 0.00000 2.06215 R3 2.05989 0.00000 0.00000 0.00000 0.00000 2.05989 R4 2.84281 0.00000 0.00000 0.00000 0.00000 2.84281 R5 2.05990 0.00000 0.00000 0.00000 0.00000 2.05990 R6 2.06082 0.00000 0.00000 0.00000 0.00000 2.06082 R7 2.05740 0.00000 0.00000 0.00000 0.00000 2.05740 R8 2.85205 0.00000 0.00000 0.00000 0.00000 2.85205 R9 2.06129 0.00000 0.00000 0.00000 0.00000 2.06129 R10 2.06110 0.00000 0.00000 0.00000 0.00000 2.06110 R11 2.06014 0.00000 0.00000 0.00000 0.00000 2.06014 R12 2.84179 0.00000 0.00000 0.00000 0.00000 2.84179 R13 2.06520 0.00000 0.00000 0.00000 0.00000 2.06520 R14 2.06766 0.00000 0.00000 0.00000 0.00000 2.06766 R15 2.59580 0.00000 0.00000 0.00000 0.00000 2.59581 R16 2.93428 0.00000 0.00000 0.00000 0.00000 2.93427 R17 1.82691 0.00000 0.00000 0.00000 0.00000 1.82691 A1 1.93016 0.00000 0.00000 0.00000 0.00000 1.93016 A2 1.91763 0.00000 0.00000 0.00000 0.00000 1.91763 A3 1.89673 0.00000 0.00000 0.00000 0.00000 1.89673 A4 1.91480 0.00000 0.00000 0.00000 0.00000 1.91480 A5 1.90356 0.00000 0.00000 0.00000 0.00000 1.90355 A6 1.90056 0.00000 0.00000 0.00000 0.00000 1.90056 A7 1.92039 0.00000 0.00000 0.00000 0.00000 1.92039 A8 1.93278 0.00000 0.00000 0.00000 0.00000 1.93278 A9 1.89749 0.00000 0.00000 0.00000 0.00000 1.89749 A10 1.92063 0.00000 0.00000 0.00000 0.00000 1.92064 A11 1.89867 0.00000 0.00000 0.00000 0.00000 1.89867 A12 1.89318 0.00000 0.00000 0.00000 0.00000 1.89318 A13 1.92142 0.00000 0.00000 0.00000 0.00000 1.92142 A14 1.91576 0.00000 0.00000 0.00000 0.00000 1.91576 A15 1.90714 0.00000 0.00000 0.00000 0.00000 1.90714 A16 1.91455 0.00000 0.00000 0.00000 0.00000 1.91454 A17 1.90465 0.00000 0.00000 0.00000 0.00000 1.90465 A18 1.90012 0.00000 0.00000 0.00000 0.00000 1.90012 A19 1.92554 0.00000 0.00000 0.00000 0.00000 1.92554 A20 1.91738 0.00000 0.00000 0.00000 0.00000 1.91738 A21 1.83242 0.00000 0.00000 0.00000 0.00000 1.83242 A22 2.00118 0.00000 0.00000 0.00000 0.00000 2.00118 A23 1.84943 0.00000 0.00000 0.00000 0.00000 1.84943 A24 1.92944 0.00000 0.00000 0.00000 0.00000 1.92944 A25 1.94504 0.00000 0.00000 0.00000 0.00000 1.94504 A26 1.91287 0.00000 0.00000 0.00000 0.00000 1.91287 A27 1.92218 0.00000 0.00000 0.00000 0.00000 1.92218 A28 1.91614 0.00000 0.00000 0.00000 0.00000 1.91614 A29 1.92225 0.00000 0.00000 0.00000 0.00000 1.92225 A30 1.89792 0.00000 0.00000 0.00000 0.00000 1.89792 A31 1.89221 0.00000 0.00000 0.00000 0.00000 1.89221 D1 1.02761 0.00000 0.00000 0.00000 0.00000 1.02762 D2 -3.13821 0.00000 0.00000 0.00000 0.00000 -3.13821 D3 -1.05594 0.00000 0.00000 0.00000 0.00000 -1.05594 D4 3.13310 0.00000 0.00000 0.00000 0.00000 3.13311 D5 -1.03272 0.00000 0.00000 0.00000 0.00000 -1.03272 D6 1.04955 0.00000 0.00000 0.00000 0.00000 1.04955 D7 -1.06094 0.00000 0.00000 0.00000 0.00000 -1.06094 D8 1.05643 0.00000 0.00000 0.00000 0.00000 1.05643 D9 3.13869 0.00000 0.00000 0.00000 0.00000 3.13869 D10 0.99171 0.00000 0.00000 0.00000 0.00001 0.99172 D11 -1.12561 0.00000 0.00000 0.00000 0.00001 -1.12560 D12 3.08643 0.00000 0.00000 0.00000 0.00001 3.08644 D13 3.08293 0.00000 0.00000 0.00000 0.00001 3.08294 D14 0.96561 0.00000 0.00000 0.00000 0.00001 0.96562 D15 -1.10553 0.00000 0.00000 0.00000 0.00001 -1.10553 D16 -1.11125 0.00000 0.00000 0.00000 0.00001 -1.11125 D17 3.05461 0.00000 0.00000 0.00000 0.00001 3.05462 D18 0.98346 0.00000 0.00000 0.00001 0.00001 0.98347 D19 1.00809 0.00000 0.00000 -0.00001 -0.00001 1.00808 D20 3.11985 0.00000 0.00000 -0.00001 -0.00001 3.11984 D21 -1.08869 0.00000 0.00000 -0.00001 -0.00001 -1.08870 D22 3.10989 0.00000 0.00000 -0.00001 -0.00001 3.10988 D23 -1.06154 0.00000 0.00000 -0.00001 -0.00001 -1.06154 D24 1.01311 0.00000 0.00000 -0.00001 -0.00001 1.01310 D25 -1.08408 0.00000 0.00000 -0.00001 -0.00001 -1.08408 D26 1.02768 0.00000 0.00000 -0.00001 -0.00001 1.02767 D27 3.10232 0.00000 0.00000 -0.00001 -0.00001 3.10231 D28 2.45548 0.00000 0.00000 -0.00001 -0.00001 2.45547 D29 0.27552 0.00000 0.00000 -0.00001 -0.00001 0.27552 D30 -1.81345 0.00000 0.00000 -0.00001 0.00000 -1.81346 D31 3.13159 0.00000 0.00000 0.00000 0.00000 3.13159 D32 1.03890 0.00000 0.00000 0.00000 0.00000 1.03890 D33 -1.05105 0.00000 0.00000 0.00000 0.00000 -1.05105 D34 -1.11334 0.00000 0.00000 0.00000 0.00000 -1.11334 D35 3.07715 0.00000 0.00000 0.00000 0.00000 3.07715 D36 0.98721 0.00000 0.00000 0.00000 0.00000 0.98721 D37 1.06479 0.00000 0.00000 0.00000 -0.00001 1.06479 D38 -1.02790 0.00000 0.00000 0.00000 0.00000 -1.02791 D39 -3.11785 0.00000 0.00000 0.00000 0.00000 -3.11785 Item Value Threshold Converged? Maximum Force 0.000001 0.000015 YES RMS Force 0.000000 0.000010 YES Maximum Displacement 0.000018 0.000060 YES RMS Displacement 0.000004 0.000040 YES Predicted change in Energy=-1.035469D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.089 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0912 -DE/DX = 0.0 ! ! R3 R(1,4) 1.09 -DE/DX = 0.0 ! ! R4 R(1,18) 1.5044 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0901 -DE/DX = 0.0 ! ! R6 R(5,7) 1.0905 -DE/DX = 0.0 ! ! R7 R(5,8) 1.0887 -DE/DX = 0.0 ! ! R8 R(5,18) 1.5092 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0908 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0907 -DE/DX = 0.0 ! ! R11 R(9,12) 1.0902 -DE/DX = 0.0 ! ! R12 R(9,18) 1.5038 -DE/DX = 0.0 ! ! R13 R(13,14) 1.0929 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0942 -DE/DX = 0.0 ! ! R15 R(13,16) 1.3736 -DE/DX = 0.0 ! ! R16 R(13,18) 1.5528 -DE/DX = 0.0 ! ! R17 R(16,17) 0.9668 -DE/DX = 0.0 ! ! A1 A(2,1,3) 110.5898 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.8722 -DE/DX = 0.0 ! ! A3 A(2,1,18) 108.6748 -DE/DX = 0.0 ! ! A4 A(3,1,4) 109.71 -DE/DX = 0.0 ! ! A5 A(3,1,18) 109.0658 -DE/DX = 0.0 ! ! A6 A(4,1,18) 108.8941 -DE/DX = 0.0 ! ! A7 A(6,5,7) 110.0301 -DE/DX = 0.0 ! ! A8 A(6,5,8) 110.7403 -DE/DX = 0.0 ! ! A9 A(6,5,18) 108.7184 -DE/DX = 0.0 ! ! A10 A(7,5,8) 110.0441 -DE/DX = 0.0 ! ! A11 A(7,5,18) 108.7858 -DE/DX = 0.0 ! ! A12 A(8,5,18) 108.4715 -DE/DX = 0.0 ! ! A13 A(10,9,11) 110.0894 -DE/DX = 0.0 ! ! A14 A(10,9,12) 109.765 -DE/DX = 0.0 ! ! A15 A(10,9,18) 109.2709 -DE/DX = 0.0 ! ! A16 A(11,9,12) 109.6954 -DE/DX = 0.0 ! ! A17 A(11,9,18) 109.1282 -DE/DX = 0.0 ! ! A18 A(12,9,18) 108.8688 -DE/DX = 0.0 ! ! A19 A(14,13,15) 110.3256 -DE/DX = 0.0 ! ! A20 A(14,13,16) 109.8577 -DE/DX = 0.0 ! ! A21 A(14,13,18) 104.9898 -DE/DX = 0.0 ! ! A22 A(15,13,16) 114.6593 -DE/DX = 0.0 ! ! A23 A(15,13,18) 105.9648 -DE/DX = 0.0 ! ! A24 A(16,13,18) 110.5485 -DE/DX = 0.0 ! ! A25 A(13,16,17) 111.4423 -DE/DX = 0.0 ! ! A26 A(1,18,5) 109.5996 -DE/DX = 0.0 ! ! A27 A(1,18,9) 110.1329 -DE/DX = 0.0 ! ! A28 A(1,18,13) 109.7865 -DE/DX = 0.0 ! ! A29 A(5,18,9) 110.137 -DE/DX = 0.0 ! ! A30 A(5,18,13) 108.7427 -DE/DX = 0.0 ! ! A31 A(9,18,13) 108.4154 -DE/DX = 0.0 ! ! D1 D(2,1,18,5) 58.8779 -DE/DX = 0.0 ! ! D2 D(2,1,18,9) -179.8061 -DE/DX = 0.0 ! ! D3 D(2,1,18,13) -60.501 -DE/DX = 0.0 ! ! D4 D(3,1,18,5) 179.5136 -DE/DX = 0.0 ! ! D5 D(3,1,18,9) -59.1703 -DE/DX = 0.0 ! ! D6 D(3,1,18,13) 60.1347 -DE/DX = 0.0 ! ! D7 D(4,1,18,5) -60.7873 -DE/DX = 0.0 ! ! D8 D(4,1,18,9) 60.5287 -DE/DX = 0.0 ! ! D9 D(4,1,18,13) 179.8338 -DE/DX = 0.0 ! ! D10 D(6,5,18,1) 56.8211 -DE/DX = 0.0 ! ! D11 D(6,5,18,9) -64.4925 -DE/DX = 0.0 ! ! D12 D(6,5,18,13) 176.8395 -DE/DX = 0.0 ! ! D13 D(7,5,18,1) 176.6391 -DE/DX = 0.0 ! ! D14 D(7,5,18,9) 55.3255 -DE/DX = 0.0 ! ! D15 D(7,5,18,13) -63.3424 -DE/DX = 0.0 ! ! D16 D(8,5,18,1) -63.6701 -DE/DX = 0.0 ! ! D17 D(8,5,18,9) 175.0163 -DE/DX = 0.0 ! ! D18 D(8,5,18,13) 56.3483 -DE/DX = 0.0 ! ! D19 D(10,9,18,1) 57.7594 -DE/DX = 0.0 ! ! D20 D(10,9,18,5) 178.7542 -DE/DX = 0.0 ! ! D21 D(10,9,18,13) -62.3774 -DE/DX = 0.0 ! ! D22 D(11,9,18,1) 178.1836 -DE/DX = 0.0 ! ! D23 D(11,9,18,5) -60.8215 -DE/DX = 0.0 ! ! D24 D(11,9,18,13) 58.0468 -DE/DX = 0.0 ! ! D25 D(12,9,18,1) -62.1131 -DE/DX = 0.0 ! ! D26 D(12,9,18,5) 58.8818 -DE/DX = 0.0 ! ! D27 D(12,9,18,13) 177.7501 -DE/DX = 0.0 ! ! D28 D(14,13,16,17) 140.6886 -DE/DX = 0.0 ! ! D29 D(15,13,16,17) 15.7864 -DE/DX = 0.0 ! ! D30 D(18,13,16,17) -103.9031 -DE/DX = 0.0 ! ! D31 D(14,13,18,1) 179.427 -DE/DX = 0.0 ! ! D32 D(14,13,18,5) 59.5246 -DE/DX = 0.0 ! ! D33 D(14,13,18,9) -60.2205 -DE/DX = 0.0 ! ! D34 D(15,13,18,1) -63.7898 -DE/DX = 0.0 ! ! D35 D(15,13,18,5) 176.3078 -DE/DX = 0.0 ! ! D36 D(15,13,18,9) 56.5627 -DE/DX = 0.0 ! ! D37 D(16,13,18,1) 61.008 -DE/DX = 0.0 ! ! D38 D(16,13,18,5) -58.8944 -DE/DX = 0.0 ! ! D39 D(16,13,18,9) -178.6394 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.449014 0.592188 1.294223 2 1 0 0.639054 0.555203 1.318590 3 1 0 -0.797814 1.626165 1.288288 4 1 0 -0.856956 0.071558 2.160673 5 6 0 -0.440269 -1.523413 0.033973 6 1 0 -0.791390 -2.018690 0.939306 7 1 0 -0.842941 -2.025303 -0.846503 8 1 0 0.647750 -1.517288 -0.004925 9 6 0 -2.428220 -0.058332 -0.025403 10 1 0 -2.765019 0.978712 0.004952 11 1 0 -2.754785 -0.531307 -0.952361 12 1 0 -2.833785 -0.602778 0.827585 13 6 0 -0.360030 0.633771 -1.204963 14 1 0 -0.742994 0.069746 -2.059099 15 1 0 -0.791978 1.638926 -1.188762 16 8 0 1.013190 0.599972 -1.201330 17 1 0 1.387005 1.452521 -0.940469 18 7 0 -0.926446 -0.094661 0.043875 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088969 0.000000 3 H 1.091241 1.792336 0.000000 4 H 1.090049 1.783553 1.783636 0.000000 5 C 2.462534 2.671297 3.408957 2.690802 0.000000 6 H 2.657042 2.968999 3.661530 2.421812 1.090052 7 H 3.404283 3.680075 4.229963 3.666078 1.090539 8 H 2.709347 2.459062 3.693691 3.078698 1.088730 9 C 2.466140 3.404544 2.687292 2.695305 2.470211 10 H 2.678712 3.673244 2.436399 3.018404 3.415543 11 H 3.409686 4.225620 3.674905 3.695427 2.704462 12 H 2.707919 3.693592 3.053786 2.477843 2.684457 13 C 2.501115 2.715265 2.718971 3.448264 2.488944 14 H 3.406485 3.681645 3.691944 4.221311 2.647782 15 H 2.716339 3.083687 2.477090 3.698591 3.408690 16 O 2.892384 2.547936 3.245151 3.883262 2.854344 17 H 3.017447 2.543218 3.125851 4.069336 3.625555 18 N 1.504351 2.120852 2.127522 2.124450 1.509238 6 7 8 9 10 6 H 0.000000 7 H 1.786565 0.000000 8 H 1.792791 1.785635 0.000000 9 C 2.729996 2.656368 3.404491 0.000000 10 H 3.708456 3.666533 4.228132 1.090786 0.000000 11 H 3.105742 2.428657 3.667020 1.090688 1.787934 12 H 2.487703 2.964727 3.694656 1.090180 1.783974 13 C 3.437952 2.726238 2.661347 2.479472 2.714195 14 H 3.654359 2.422727 2.944907 2.644298 3.029045 15 H 4.231646 3.680531 3.665511 2.628950 2.398693 16 O 3.833565 3.234686 2.459212 3.695872 3.984146 17 H 4.508688 4.132402 3.200235 4.204279 4.284579 18 N 2.126482 2.127704 2.122343 1.503810 2.129318 11 12 13 14 15 11 H 0.000000 12 H 1.783130 0.000000 13 C 2.675082 3.432167 0.000000 14 H 2.373486 3.627208 1.092856 0.000000 15 H 2.935712 3.641410 1.094156 1.795052 0.000000 16 O 3.942006 4.512462 1.373640 2.025115 2.082838 17 H 4.592400 5.016506 1.947419 2.774941 2.200991 18 N 2.127432 2.123752 1.552752 2.117354 2.131385 16 17 18 16 O 0.000000 17 H 0.966760 0.000000 18 N 2.407331 2.952078 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 -0.401087 1.509153 -0.118767 2 1 0 0.456360 1.903372 0.424585 3 1 0 -0.345118 1.781686 -1.173944 4 1 0 -1.323676 1.897480 0.312788 5 6 0 -0.465182 -0.380794 1.458594 6 1 0 -1.352507 0.070679 1.902486 7 1 0 -0.524239 -1.467484 1.528536 8 1 0 0.437115 -0.023586 1.952149 9 6 0 -1.570926 -0.570440 -0.742157 10 1 0 -1.521964 -0.261605 -1.787164 11 1 0 -1.536247 -1.658249 -0.670970 12 1 0 -2.492744 -0.201961 -0.291640 13 6 0 0.905067 -0.566258 -0.610915 14 1 0 0.828942 -1.647697 -0.472972 15 1 0 0.873518 -0.315764 -1.675544 16 8 0 2.004651 -0.086761 0.058327 17 1 0 2.456762 0.599526 -0.450821 18 7 0 -0.400092 0.009674 0.002195 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5528450 2.6803024 2.6737193 ********************************************************************** 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 -- -19.35129 -14.63752 -10.47074 -10.41272 -10.41094 Alpha occ. eigenvalues -- -10.40421 -1.24405 -1.17541 -0.92491 -0.91950 Alpha occ. eigenvalues -- -0.90389 -0.80329 -0.73459 -0.70803 -0.69722 Alpha occ. eigenvalues -- -0.66946 -0.63563 -0.60344 -0.59483 -0.58369 Alpha occ. eigenvalues -- -0.57759 -0.57478 -0.57242 -0.52929 -0.48763 Alpha virt. eigenvalues -- -0.12459 -0.09723 -0.06800 -0.06443 -0.06156 Alpha virt. eigenvalues -- -0.05046 -0.02878 -0.02505 -0.01878 -0.01196 Alpha virt. eigenvalues -- 0.00022 0.00603 0.01063 0.02307 0.03736 Alpha virt. eigenvalues -- 0.04671 0.07487 0.29050 0.29678 0.30073 Alpha virt. eigenvalues -- 0.31337 0.33229 0.37271 0.42198 0.43042 Alpha virt. eigenvalues -- 0.46484 0.53798 0.54790 0.56262 0.58442 Alpha virt. eigenvalues -- 0.59619 0.62401 0.64450 0.66459 0.66780 Alpha virt. eigenvalues -- 0.68397 0.69452 0.70825 0.72209 0.73161 Alpha virt. eigenvalues -- 0.74012 0.74217 0.75662 0.77514 0.78095 Alpha virt. eigenvalues -- 0.83374 0.89919 0.99082 1.03816 1.06080 Alpha virt. eigenvalues -- 1.19257 1.26021 1.26823 1.27808 1.30643 Alpha virt. eigenvalues -- 1.31473 1.42938 1.43197 1.55179 1.60222 Alpha virt. eigenvalues -- 1.60797 1.62963 1.63727 1.64975 1.65623 Alpha virt. eigenvalues -- 1.68970 1.69919 1.72330 1.82401 1.82524 Alpha virt. eigenvalues -- 1.83683 1.85775 1.86329 1.87875 1.89287 Alpha virt. eigenvalues -- 1.90826 1.91288 1.91722 1.93149 1.93502 Alpha virt. eigenvalues -- 2.05323 2.11109 2.11932 2.14372 2.20433 Alpha virt. eigenvalues -- 2.22421 2.23116 2.27104 2.39914 2.40659 Alpha virt. eigenvalues -- 2.41754 2.44844 2.45107 2.46127 2.47686 Alpha virt. eigenvalues -- 2.48938 2.50536 2.53003 2.63701 2.66908 Alpha virt. eigenvalues -- 2.68468 2.70200 2.73456 2.74439 2.74780 Alpha virt. eigenvalues -- 2.76838 2.81848 2.97623 3.03967 3.04954 Alpha virt. eigenvalues -- 3.06833 3.21019 3.22187 3.22353 3.23883 Alpha virt. eigenvalues -- 3.25586 3.28286 3.31122 3.33349 3.79755 Alpha virt. eigenvalues -- 3.98781 4.31199 4.33469 4.34012 4.34738 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.942799 0.386633 0.387539 0.392160 -0.046607 -0.003240 2 H 0.386633 0.498280 -0.023882 -0.021882 -0.002799 -0.000539 3 H 0.387539 -0.023882 0.514767 -0.023187 0.003936 0.000049 4 H 0.392160 -0.021882 -0.023187 0.493681 -0.003365 0.003395 5 C -0.046607 -0.002799 0.003936 -0.003365 4.938281 0.391115 6 H -0.003240 -0.000539 0.000049 0.003395 0.391115 0.505070 7 H 0.003874 0.000042 -0.000202 0.000018 0.389072 -0.024009 8 H -0.003006 0.003211 0.000014 -0.000307 0.389122 -0.022300 9 C -0.042114 0.004100 -0.003162 -0.002642 -0.043568 -0.003290 10 H -0.003090 0.000036 0.003267 -0.000388 0.003939 -0.000009 11 H 0.004072 -0.000187 0.000004 0.000011 -0.003422 -0.000320 12 H -0.003453 -0.000054 -0.000342 0.002948 -0.002435 0.003097 13 C -0.033159 -0.003738 -0.002092 0.003679 -0.039804 0.003543 14 H 0.004593 0.000225 -0.000034 -0.000144 -0.004801 -0.000042 15 H -0.005391 0.000187 0.003612 -0.000040 0.004341 -0.000158 16 O -0.000086 0.010585 -0.000482 0.000204 -0.004475 0.000073 17 H 0.001972 0.000198 -0.000044 -0.000018 0.000025 -0.000005 18 N 0.225055 -0.032504 -0.030478 -0.028515 0.234242 -0.029292 7 8 9 10 11 12 1 C 0.003874 -0.003006 -0.042114 -0.003090 0.004072 -0.003453 2 H 0.000042 0.003211 0.004100 0.000036 -0.000187 -0.000054 3 H -0.000202 0.000014 -0.003162 0.003267 0.000004 -0.000342 4 H 0.000018 -0.000307 -0.002642 -0.000388 0.000011 0.002948 5 C 0.389072 0.389122 -0.043568 0.003939 -0.003422 -0.002435 6 H -0.024009 -0.022300 -0.003290 -0.000009 -0.000320 0.003097 7 H 0.506170 -0.021558 -0.002715 0.000042 0.003256 -0.000520 8 H -0.021558 0.474007 0.003707 -0.000182 0.000017 0.000007 9 C -0.002715 0.003707 4.920457 0.389137 0.389734 0.391297 10 H 0.000042 -0.000182 0.389137 0.506252 -0.023641 -0.023206 11 H 0.003256 0.000017 0.389734 -0.023641 0.501421 -0.023139 12 H -0.000520 0.000007 0.391297 -0.023206 -0.023139 0.496933 13 C -0.002217 -0.005796 -0.035587 -0.003344 -0.002557 0.002799 14 H 0.003717 -0.000241 -0.000503 -0.000398 0.004629 -0.000247 15 H -0.000023 0.000336 0.000324 0.003941 -0.000733 -0.000068 16 O -0.000240 0.011014 0.002112 0.000026 0.000045 -0.000081 17 H 0.000003 -0.000288 -0.000083 -0.000013 0.000004 0.000003 18 N -0.030275 -0.028623 0.232368 -0.029723 -0.029921 -0.027542 13 14 15 16 17 18 1 C -0.033159 0.004593 -0.005391 -0.000086 0.001972 0.225055 2 H -0.003738 0.000225 0.000187 0.010585 0.000198 -0.032504 3 H -0.002092 -0.000034 0.003612 -0.000482 -0.000044 -0.030478 4 H 0.003679 -0.000144 -0.000040 0.000204 -0.000018 -0.028515 5 C -0.039804 -0.004801 0.004341 -0.004475 0.000025 0.234242 6 H 0.003543 -0.000042 -0.000158 0.000073 -0.000005 -0.029292 7 H -0.002217 0.003717 -0.000023 -0.000240 0.000003 -0.030275 8 H -0.005796 -0.000241 0.000336 0.011014 -0.000288 -0.028623 9 C -0.035587 -0.000503 0.000324 0.002112 -0.000083 0.232368 10 H -0.003344 -0.000398 0.003941 0.000026 -0.000013 -0.029723 11 H -0.002557 0.004629 -0.000733 0.000045 0.000004 -0.029921 12 H 0.002799 -0.000247 -0.000068 -0.000081 0.000003 -0.027542 13 C 4.733962 0.402651 0.386352 0.274765 -0.025487 0.165878 14 H 0.402651 0.530543 -0.033450 -0.037692 0.005453 -0.048969 15 H 0.386352 -0.033450 0.556291 -0.025108 -0.011227 -0.039510 16 O 0.274765 -0.037692 -0.025108 8.022591 0.297590 -0.062572 17 H -0.025487 0.005453 -0.011227 0.297590 0.377019 0.000484 18 N 0.165878 -0.048969 -0.039510 -0.062572 0.000484 6.962884 Mulliken charges: 1 1 C -0.208549 2 H 0.182088 3 H 0.170717 4 H 0.184393 5 C -0.202795 6 H 0.176863 7 H 0.175562 8 H 0.200867 9 C -0.199572 10 H 0.177351 11 H 0.180728 12 H 0.184003 13 C 0.180153 14 H 0.174711 15 H 0.160324 16 O -0.488270 17 H 0.354413 18 N -0.402986 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.328649 5 C 0.350497 9 C 0.342510 13 C 0.515188 16 O -0.133858 18 N -0.402986 Electronic spatial extent (au): = 608.4846 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.4719 Y= 0.7881 Z= -1.3318 Tot= 2.1357 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.4178 YY= -30.0472 ZZ= -30.4791 XY= 2.8297 XZ= -3.0421 YZ= -0.3210 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.2302 YY= -0.3991 ZZ= -0.8311 XY= 2.8297 XZ= -3.0421 YZ= -0.3210 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.8218 YYY= 1.2218 ZZZ= 0.5296 XYY= 1.6880 XXY= 7.7565 XXZ= -7.8364 XZZ= 0.7809 YZZ= -0.3529 YYZ= -0.6177 XYZ= -1.4768 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -301.2895 YYYY= -175.1763 ZZZZ= -176.0190 XXXY= 22.9167 XXXZ= -16.2116 YYYX= 1.3379 YYYZ= -0.9412 ZZZX= -1.9343 ZZZY= -3.3400 XXYY= -82.0812 XXZZ= -82.6880 YYZZ= -62.6004 XXYZ= 1.0195 YYXZ= -1.2742 ZZXY= 1.5991 N-N= 2.849050794238D+02 E-N=-1.231896267868D+03 KE= 2.866402006020D+02 1\1\GINC-CX1-29-15-1\FOpt\RB3LYP\6-31G(d,p)\C4H12N1O1(1+)\SCAN-USER-1\ 20-Nov-2014\0\\# opt=tight b3lyp/6-31g(d,p) geom=connectivity integral =grid=ultrafine scf=conver=9\\[N(CH3)3(CH2OH)]+ 6-31G Optimisation\\1, 1\C,-0.4490140008,0.5921880084,1.294222809\H,0.6390543667,0.5552033466 ,1.3185903048\H,-0.7978141921,1.6261652962,1.2882877469\H,-0.856955713 2,0.0715584089,2.1606727182\C,-0.4402685504,-1.5234129437,0.0339728829 \H,-0.7913900369,-2.0186899938,0.9393059415\H,-0.8429411308,-2.0253028 296,-0.8465027019\H,0.6477495461,-1.5172878724,-0.0049247112\C,-2.4282 20237,-0.0583318542,-0.0254030962\H,-2.765018792,0.9787120792,0.004952 2598\H,-2.7547847925,-0.5313066003,-0.9523605327\H,-2.8337848914,-0.60 27777981,0.8275845717\C,-0.3600297493,0.6337710482,-1.2049632995\H,-0. 7429936502,0.0697455645,-2.0590992651\H,-0.7919778592,1.6389257379,-1. 1887622615\O,1.0131900558,0.5999723047,-1.201329777\H,1.3870050245,1.4 525210811,-0.9404687449\N,-0.9264462873,-0.0946609734,0.0438754653\\Ve rsion=ES64L-G09RevD.01\State=1-A\HF=-289.3947072\RMSD=3.505e-10\RMSF=5 .118e-07\Dipole=-0.6024984,0.384364,0.4418898\Quadrupole=-0.1417146,1. 5489514,-1.4072368,2.6213897,0.6106122,-0.8984511\PG=C01 [X(C4H12N1O1) ]\\@ NOTHING RESEMBLES A NEW PHENOMENON AS MUCH AS A MISTAKE. -- ENRICO FERMI (?) Job cpu time: 0 days 0 hours 26 minutes 5.4 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 20 12:14:10 2014.