Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/102625/Gau-20833.inp" -scrdir="/home/scan-user-1/run/102625/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 20834. 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.8308794.cx1b/rwf ---------------------------------------------------------------- # opt b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine ---------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-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)+ opt ------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C -1.61781 1.92258 1.24174 H -1.97286 2.93195 1.24076 H -0.54781 1.92087 1.24272 C -1.61783 -0.25531 -0.01566 H -1.9742 -0.7596 0.85818 H -1.97481 -0.75982 -0.88913 H -0.54783 -0.25533 -0.01604 C -3.67115 1.19664 -0.01566 H -4.0278 2.20545 -0.01541 H -4.02782 0.69246 -0.88944 C -1.61781 1.92258 -1.27307 H -0.54781 1.92273 -1.27297 H -1.97432 1.41806 -2.14672 H -1.97462 2.93133 -1.27317 N -2.13115 1.19662 -0.01566 H -1.97607 1.41931 2.11539 O -4.14782 0.52224 1.15175 H -5.10782 0.52201 1.15217 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(1,15) 1.54 estimate D2E/DX2 ! ! R4 R(1,16) 1.07 estimate D2E/DX2 ! ! R5 R(4,5) 1.07 estimate D2E/DX2 ! ! R6 R(4,6) 1.07 estimate D2E/DX2 ! ! R7 R(4,7) 1.07 estimate D2E/DX2 ! ! R8 R(4,15) 1.54 estimate D2E/DX2 ! ! R9 R(8,9) 1.07 estimate D2E/DX2 ! ! R10 R(8,10) 1.07 estimate D2E/DX2 ! ! R11 R(8,15) 1.54 estimate D2E/DX2 ! ! R12 R(8,17) 1.43 estimate D2E/DX2 ! ! R13 R(11,12) 1.07 estimate D2E/DX2 ! ! R14 R(11,13) 1.07 estimate D2E/DX2 ! ! R15 R(11,14) 1.07 estimate D2E/DX2 ! ! R16 R(11,15) 1.54 estimate D2E/DX2 ! ! R17 R(17,18) 0.96 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,15) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,16) 109.4713 estimate D2E/DX2 ! ! A4 A(3,1,15) 109.4712 estimate D2E/DX2 ! ! A5 A(3,1,16) 109.4712 estimate D2E/DX2 ! ! A6 A(15,1,16) 109.4712 estimate D2E/DX2 ! ! A7 A(5,4,6) 109.4713 estimate D2E/DX2 ! ! A8 A(5,4,7) 109.4712 estimate D2E/DX2 ! ! A9 A(5,4,15) 109.4712 estimate D2E/DX2 ! ! A10 A(6,4,7) 109.4712 estimate D2E/DX2 ! ! A11 A(6,4,15) 109.4712 estimate D2E/DX2 ! ! A12 A(7,4,15) 109.4712 estimate D2E/DX2 ! ! A13 A(9,8,10) 109.4713 estimate D2E/DX2 ! ! A14 A(9,8,15) 109.4712 estimate D2E/DX2 ! ! A15 A(9,8,17) 109.4712 estimate D2E/DX2 ! ! A16 A(10,8,15) 109.4712 estimate D2E/DX2 ! ! A17 A(10,8,17) 109.4712 estimate D2E/DX2 ! ! A18 A(15,8,17) 109.4712 estimate D2E/DX2 ! ! A19 A(12,11,13) 109.4713 estimate D2E/DX2 ! ! A20 A(12,11,14) 109.4712 estimate D2E/DX2 ! ! A21 A(12,11,15) 109.4712 estimate D2E/DX2 ! ! A22 A(13,11,14) 109.4712 estimate D2E/DX2 ! ! A23 A(13,11,15) 109.4712 estimate D2E/DX2 ! ! A24 A(14,11,15) 109.4712 estimate D2E/DX2 ! ! A25 A(1,15,4) 109.4712 estimate D2E/DX2 ! ! A26 A(1,15,8) 109.4712 estimate D2E/DX2 ! ! A27 A(1,15,11) 109.4713 estimate D2E/DX2 ! ! A28 A(4,15,8) 109.4712 estimate D2E/DX2 ! ! A29 A(4,15,11) 109.4712 estimate D2E/DX2 ! ! A30 A(8,15,11) 109.4712 estimate D2E/DX2 ! ! A31 A(8,17,18) 109.5 estimate D2E/DX2 ! ! D1 D(2,1,15,4) 179.8889 estimate D2E/DX2 ! ! D2 D(2,1,15,8) -60.1111 estimate D2E/DX2 ! ! D3 D(2,1,15,11) 59.8889 estimate D2E/DX2 ! ! D4 D(3,1,15,4) 59.8889 estimate D2E/DX2 ! ! D5 D(3,1,15,8) 179.8889 estimate D2E/DX2 ! ! D6 D(3,1,15,11) -60.1111 estimate D2E/DX2 ! ! D7 D(16,1,15,4) -60.1111 estimate D2E/DX2 ! ! D8 D(16,1,15,8) 59.8889 estimate D2E/DX2 ! ! D9 D(16,1,15,11) 179.8889 estimate D2E/DX2 ! ! D10 D(5,4,15,1) 59.9785 estimate D2E/DX2 ! ! D11 D(5,4,15,8) -60.0214 estimate D2E/DX2 ! ! D12 D(5,4,15,11) 179.9786 estimate D2E/DX2 ! ! D13 D(6,4,15,1) 179.9786 estimate D2E/DX2 ! ! D14 D(6,4,15,8) 59.9786 estimate D2E/DX2 ! ! D15 D(6,4,15,11) -60.0214 estimate D2E/DX2 ! ! D16 D(7,4,15,1) -60.0214 estimate D2E/DX2 ! ! D17 D(7,4,15,8) 179.9786 estimate D2E/DX2 ! ! D18 D(7,4,15,11) 59.9786 estimate D2E/DX2 ! ! D19 D(9,8,15,1) 59.9855 estimate D2E/DX2 ! ! D20 D(9,8,15,4) 179.9855 estimate D2E/DX2 ! ! D21 D(9,8,15,11) -60.0145 estimate D2E/DX2 ! ! D22 D(10,8,15,1) 179.9855 estimate D2E/DX2 ! ! D23 D(10,8,15,4) -60.0145 estimate D2E/DX2 ! ! D24 D(10,8,15,11) 59.9855 estimate D2E/DX2 ! ! D25 D(17,8,15,1) -60.0145 estimate D2E/DX2 ! ! D26 D(17,8,15,4) 59.9855 estimate D2E/DX2 ! ! D27 D(17,8,15,11) 179.9855 estimate D2E/DX2 ! ! D28 D(9,8,17,18) 60.0 estimate D2E/DX2 ! ! D29 D(10,8,17,18) -60.0 estimate D2E/DX2 ! ! D30 D(15,8,17,18) -180.0 estimate D2E/DX2 ! ! D31 D(12,11,15,1) 59.9888 estimate D2E/DX2 ! ! D32 D(12,11,15,4) -60.0112 estimate D2E/DX2 ! ! D33 D(12,11,15,8) 179.9888 estimate D2E/DX2 ! ! D34 D(13,11,15,1) 179.9888 estimate D2E/DX2 ! ! D35 D(13,11,15,4) 59.9888 estimate D2E/DX2 ! ! D36 D(13,11,15,8) -60.0112 estimate D2E/DX2 ! ! D37 D(14,11,15,1) -60.0112 estimate D2E/DX2 ! ! D38 D(14,11,15,4) 179.9888 estimate D2E/DX2 ! ! D39 D(14,11,15,8) 59.9888 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 -1.617805 1.922575 1.241740 2 1 0 -1.972862 2.931948 1.240763 3 1 0 -0.547807 1.920868 1.242719 4 6 0 -1.617832 -0.255313 -0.015665 5 1 0 -1.974196 -0.759603 0.858176 6 1 0 -1.974813 -0.759821 -0.889127 7 1 0 -0.547832 -0.255327 -0.016042 8 6 0 -3.671148 1.196638 -0.015665 9 1 0 -4.027801 2.205448 -0.015409 10 1 0 -4.027820 0.692460 -0.889444 11 6 0 -1.617805 1.922575 -1.273070 12 1 0 -0.547805 1.922733 -1.272971 13 1 0 -1.974317 1.418062 -2.146721 14 1 0 -1.974621 2.931328 -1.273169 15 7 0 -2.131148 1.196619 -0.015665 16 1 0 -1.976074 1.419307 2.115390 17 8 0 -4.147823 0.522240 1.151755 18 1 0 -5.107823 0.522010 1.152172 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.747303 0.000000 4 C 2.514809 3.444313 2.732078 0.000000 5 H 2.732803 3.711323 3.060618 1.070000 0.000000 6 H 3.444314 4.262111 3.710419 1.070000 1.747303 7 H 2.733151 3.710659 2.514022 1.070000 1.747303 8 C 2.514809 2.733878 3.444313 2.514810 2.733151 9 H 2.732860 2.515661 3.711365 3.444314 3.711060 10 H 3.444314 3.711595 4.262112 2.733095 3.062683 11 C 2.514810 2.732078 2.733879 2.514809 3.444314 12 H 2.732887 3.060745 2.515690 2.733068 3.710970 13 H 3.444314 3.710377 3.711610 2.732886 3.711014 14 H 2.733069 2.513932 3.063742 3.444314 4.262112 15 N 1.540000 2.148263 2.148263 1.540000 2.148263 16 H 1.070000 1.747303 1.747303 2.733877 2.515599 17 O 2.893099 3.247318 3.863230 2.892803 2.540465 18 H 3.761625 3.955203 4.770613 3.761397 3.398320 6 7 8 9 10 6 H 0.000000 7 H 1.747303 0.000000 8 C 2.732804 3.444314 0.000000 9 H 3.710925 4.262112 1.070000 0.000000 10 H 2.514748 3.710990 1.070000 1.747303 0.000000 11 C 2.733151 2.732804 2.514809 2.733095 2.732860 12 H 3.062642 2.514719 3.444314 3.711032 3.710952 13 H 2.514899 3.061843 2.733068 3.062558 2.514780 14 H 3.711073 3.710911 2.732887 2.514839 3.061928 15 N 2.148263 2.148263 1.540000 2.148263 2.148263 16 H 3.711566 3.063866 2.732078 3.060704 3.710390 17 O 3.245127 3.863715 1.430000 2.051796 2.051796 18 H 3.952941 4.771005 1.970533 2.315957 2.315956 11 12 13 14 15 11 C 0.000000 12 H 1.070000 0.000000 13 H 1.070000 1.747303 0.000000 14 H 1.070000 1.747303 1.747303 0.000000 15 N 1.540000 2.148263 2.148263 2.148263 0.000000 16 H 3.444314 3.711385 4.262111 3.710599 2.148263 17 O 3.773818 4.560789 4.050502 4.050527 2.425826 18 H 4.474774 5.351364 4.637290 4.637246 3.267956 16 17 18 16 H 0.000000 17 O 2.539648 0.000000 18 H 3.397172 0.960000 0.000000 Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.447895 -0.883712 1.257565 2 1 0 0.418098 -0.266507 2.131103 3 1 0 1.351345 -1.457016 1.256572 4 6 0 0.447556 -0.884181 -1.257245 5 1 0 -0.392861 -1.546449 -1.256818 6 1 0 0.415193 -0.267422 -2.131007 7 1 0 1.352087 -1.455779 -1.257449 8 6 0 -0.899738 0.827059 0.000022 9 1 0 -0.931607 1.443978 0.873690 10 1 0 -0.931606 1.444025 -0.873613 11 6 0 1.611723 0.956790 -0.000341 12 1 0 2.516079 0.384917 -0.000159 13 1 0 1.579841 1.573435 -0.874203 14 1 0 1.579867 1.574030 0.873100 15 7 0 0.401859 0.003989 0.000000 16 1 0 -0.393771 -1.544391 1.258779 17 8 0 -2.023183 -0.057684 -0.000002 18 1 0 -2.834826 0.454991 0.000011 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4596154 2.5857893 2.5828409 Standard basis: 6-31G(d,p) (6D, 7F) There are 150 symmetry adapted cartesian basis functions of A symmetry. There are 150 symmetry adapted basis functions of A symmetry. 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 281.5056909213 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 150 RedAO= T EigKep= 5.00D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=65942971. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -289.384004880 A.U. after 13 cycles NFock= 13 Conv=0.20D-08 -V/T= 2.0094 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.33150 -14.64707 -10.46511 -10.41113 -10.40140 Alpha occ. eigenvalues -- -10.40139 -1.21644 -1.16067 -0.92090 -0.91634 Alpha occ. eigenvalues -- -0.90535 -0.80591 -0.72107 -0.69845 -0.69562 Alpha occ. eigenvalues -- -0.65775 -0.63815 -0.60668 -0.59313 -0.58412 Alpha occ. eigenvalues -- -0.57958 -0.57487 -0.57329 -0.53257 -0.45762 Alpha virt. eigenvalues -- -0.12098 -0.09480 -0.06928 -0.06330 -0.06109 Alpha virt. eigenvalues -- -0.05008 -0.02562 -0.02364 -0.01293 -0.00342 Alpha virt. eigenvalues -- -0.00128 0.00270 0.01401 0.02523 0.04431 Alpha virt. eigenvalues -- 0.05310 0.05392 0.28685 0.28891 0.29292 Alpha virt. eigenvalues -- 0.31551 0.31578 0.36509 0.43628 0.43749 Alpha virt. eigenvalues -- 0.47379 0.51784 0.55327 0.55722 0.59084 Alpha virt. eigenvalues -- 0.62620 0.63402 0.64694 0.67522 0.68108 Alpha virt. eigenvalues -- 0.69589 0.70717 0.71895 0.73460 0.74328 Alpha virt. eigenvalues -- 0.74849 0.75641 0.76539 0.79395 0.79995 Alpha virt. eigenvalues -- 0.84981 0.89120 1.00378 1.05659 1.11721 Alpha virt. eigenvalues -- 1.12914 1.25224 1.25483 1.26949 1.29304 Alpha virt. eigenvalues -- 1.29895 1.41815 1.44021 1.52723 1.58826 Alpha virt. eigenvalues -- 1.59202 1.61006 1.61679 1.63856 1.65174 Alpha virt. eigenvalues -- 1.65224 1.68043 1.77728 1.78219 1.84205 Alpha virt. eigenvalues -- 1.84653 1.85597 1.88286 1.89765 1.90054 Alpha virt. eigenvalues -- 1.91458 1.94694 1.95104 1.96421 1.96973 Alpha virt. eigenvalues -- 1.97004 2.11830 2.13790 2.16524 2.21134 Alpha virt. eigenvalues -- 2.23022 2.23883 2.35695 2.36345 2.40249 Alpha virt. eigenvalues -- 2.43455 2.44836 2.49771 2.49825 2.50968 Alpha virt. eigenvalues -- 2.52381 2.52856 2.57141 2.64545 2.69197 Alpha virt. eigenvalues -- 2.71241 2.72799 2.73158 2.75887 2.76156 Alpha virt. eigenvalues -- 2.77918 2.83048 3.03151 3.09253 3.09953 Alpha virt. eigenvalues -- 3.13526 3.25703 3.26272 3.26327 3.27638 Alpha virt. eigenvalues -- 3.27640 3.29873 3.34267 3.36423 3.78914 Alpha virt. eigenvalues -- 3.94116 4.30182 4.33214 4.34231 4.34295 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.917713 0.390383 0.392275 -0.042001 -0.002103 0.003394 2 H 0.390383 0.504200 -0.025699 0.003394 0.000033 -0.000172 3 H 0.392275 -0.025699 0.502096 -0.002688 -0.000351 0.000026 4 C -0.042001 0.003394 -0.002688 4.917634 0.392750 0.390385 5 H -0.002103 0.000033 -0.000351 0.392750 0.466229 -0.022553 6 H 0.003394 -0.000172 0.000026 0.390385 -0.022553 0.504178 7 H -0.002695 0.000025 0.002584 0.392265 -0.023614 -0.025703 8 C -0.035862 -0.002004 0.003412 -0.035869 -0.004469 -0.002001 9 H -0.006381 0.003423 -0.000054 0.004406 0.000243 -0.000074 10 H 0.004402 -0.000074 -0.000114 -0.006391 -0.000147 0.003426 11 C -0.038777 -0.002440 -0.002699 -0.038776 0.003108 -0.002437 12 H -0.002479 -0.000330 0.002643 -0.002489 0.000019 -0.000328 13 H 0.003566 -0.000009 0.000032 -0.002730 0.000001 0.002793 14 H -0.002740 0.002798 -0.000357 0.003565 -0.000152 -0.000010 15 N 0.228840 -0.027080 -0.026990 0.228811 -0.025398 -0.027073 16 H 0.392731 -0.022560 -0.023605 -0.002111 0.002469 0.000032 17 O -0.000105 -0.000633 0.000150 -0.000054 0.008388 -0.000638 18 H 0.000085 -0.000015 -0.000001 0.000084 -0.000211 -0.000015 7 8 9 10 11 12 1 C -0.002695 -0.035862 -0.006381 0.004402 -0.038777 -0.002479 2 H 0.000025 -0.002004 0.003423 -0.000074 -0.002440 -0.000330 3 H 0.002584 0.003412 -0.000054 -0.000114 -0.002699 0.002643 4 C 0.392265 -0.035869 0.004406 -0.006391 -0.038776 -0.002489 5 H -0.023614 -0.004469 0.000243 -0.000147 0.003108 0.000019 6 H -0.025703 -0.002001 -0.000074 0.003426 -0.002437 -0.000328 7 H 0.502138 0.003412 -0.000114 -0.000054 -0.002701 0.002648 8 C 0.003412 4.692698 0.389498 0.389488 -0.035676 0.002983 9 H -0.000114 0.389498 0.560741 -0.045122 -0.000785 -0.000079 10 H -0.000054 0.389488 -0.045122 0.560751 -0.000778 -0.000079 11 C -0.002701 -0.035676 -0.000785 -0.000778 4.899924 0.394364 12 H 0.002648 0.002983 -0.000079 -0.000079 0.394364 0.487306 13 H -0.000359 -0.002377 -0.000609 0.003463 0.391337 -0.023839 14 H 0.000033 -0.002372 0.003464 -0.000610 0.391334 -0.023839 15 N -0.026991 0.224825 -0.033408 -0.033403 0.237698 -0.025332 16 H -0.000347 -0.004477 -0.000150 0.000246 0.003108 0.000019 17 O 0.000151 0.238643 -0.036222 -0.036226 0.001505 -0.000049 18 H -0.000001 -0.017360 -0.002130 -0.002132 -0.000100 0.000002 13 14 15 16 17 18 1 C 0.003566 -0.002740 0.228840 0.392731 -0.000105 0.000085 2 H -0.000009 0.002798 -0.027080 -0.022560 -0.000633 -0.000015 3 H 0.000032 -0.000357 -0.026990 -0.023605 0.000150 -0.000001 4 C -0.002730 0.003565 0.228811 -0.002111 -0.000054 0.000084 5 H 0.000001 -0.000152 -0.025398 0.002469 0.008388 -0.000211 6 H 0.002793 -0.000010 -0.027073 0.000032 -0.000638 -0.000015 7 H -0.000359 0.000033 -0.026991 -0.000347 0.000151 -0.000001 8 C -0.002377 -0.002372 0.224825 -0.004477 0.238643 -0.017360 9 H -0.000609 0.003464 -0.033408 -0.000150 -0.036222 -0.002130 10 H 0.003463 -0.000610 -0.033403 0.000246 -0.036226 -0.002132 11 C 0.391337 0.391334 0.237698 0.003108 0.001505 -0.000100 12 H -0.023839 -0.023839 -0.025332 0.000019 -0.000049 0.000002 13 H 0.497757 -0.025055 -0.027031 -0.000152 -0.000009 -0.000002 14 H -0.025055 0.497762 -0.027029 0.000001 -0.000009 -0.000002 15 N -0.027031 -0.027029 6.857667 -0.025404 -0.045875 0.003863 16 H -0.000152 0.000001 -0.025404 0.466202 0.008427 -0.000212 17 O -0.000009 -0.000009 -0.045875 0.008427 8.096827 0.298420 18 H -0.000002 -0.000002 0.003863 -0.000212 0.298420 0.361951 Mulliken charges: 1 1 C -0.200246 2 H 0.176760 3 H 0.179339 4 C -0.200187 5 H 0.205757 6 H 0.176770 7 H 0.179323 8 C 0.197508 9 H 0.163355 10 H 0.163354 11 C -0.197209 12 H 0.188859 13 H 0.183223 14 H 0.183217 15 N -0.430689 16 H 0.205783 17 O -0.532691 18 H 0.357774 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.361636 4 C 0.361663 8 C 0.524217 11 C 0.358090 15 N -0.430689 17 O -0.174917 Electronic spatial extent (au): = 624.4888 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.2313 Y= 1.4519 Z= 0.0000 Tot= 1.9037 Quadrupole moment (field-independent basis, Debye-Ang): XX= -24.3766 YY= -29.7403 ZZ= -30.7611 XY= -3.5756 XZ= -0.0003 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.9161 YY= -1.4476 ZZ= -2.4684 XY= -3.5756 XZ= -0.0003 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -21.5921 YYY= 0.2623 ZZZ= 0.0010 XYY= -0.7514 XXY= 11.5857 XXZ= -0.0003 XZZ= 0.9235 YZZ= -2.0599 YYZ= -0.0006 XYZ= 0.0014 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -250.4682 YYYY= -185.9039 ZZZZ= -177.5952 XXXY= -24.0719 XXXZ= -0.0110 YYYX= -0.6046 YYYZ= 0.0035 ZZZX= 0.0091 ZZZY= -0.0019 XXYY= -79.0198 XXZZ= -94.0672 YYZZ= -55.7304 XXYZ= -0.0012 YYXZ= -0.0006 ZZXY= -1.6060 N-N= 2.815056909213D+02 E-N=-1.225374973128D+03 KE= 2.866909043696D+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 -0.007169266 -0.010602641 -0.014135118 2 1 -0.006421907 0.013157563 -0.003148464 3 1 0.014304634 -0.001828047 -0.003974926 4 6 -0.007169315 0.017543681 0.002122353 5 1 -0.007242744 -0.003061894 0.011703987 6 1 -0.006446149 -0.003862347 -0.012952148 7 1 0.014303382 0.004358286 -0.000432778 8 6 -0.006622630 -0.016756396 0.029014519 9 1 0.003081427 0.019915486 -0.002877167 10 1 0.003082050 -0.007456606 -0.018688893 11 6 -0.011717556 -0.010284826 0.017808228 12 1 0.013934642 -0.002110568 0.003663402 13 1 -0.006021649 -0.009025748 -0.010276778 14 1 -0.006027143 0.013410174 0.002674314 15 7 0.000174053 -0.002744502 0.004753582 16 1 -0.007263276 -0.008597194 0.008500849 17 8 0.030595169 0.007002817 -0.012124186 18 1 -0.007373722 0.000942762 -0.001630775 ------------------------------------------------------------------- Cartesian Forces: Max 0.030595169 RMS 0.010933659 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022761924 RMS 0.008136826 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=-1.96431490D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.06564872 RMS(Int)= 0.00177033 Iteration 2 RMS(Cart)= 0.00146866 RMS(Int)= 0.00114703 Iteration 3 RMS(Cart)= 0.00000232 RMS(Int)= 0.00114703 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00114703 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.01455 0.00000 0.03711 0.03711 2.05912 R2 2.02201 0.01430 0.00000 0.03649 0.03649 2.05850 R3 2.91018 -0.01631 0.00000 -0.05350 -0.05350 2.85667 R4 2.02201 0.01342 0.00000 0.03423 0.03423 2.05624 R5 2.02201 0.01341 0.00000 0.03422 0.03422 2.05623 R6 2.02201 0.01454 0.00000 0.03711 0.03711 2.05912 R7 2.02201 0.01430 0.00000 0.03649 0.03649 2.05850 R8 2.91018 -0.01631 0.00000 -0.05349 -0.05349 2.85669 R9 2.02201 0.01775 0.00000 0.04528 0.04528 2.06729 R10 2.02201 0.01775 0.00000 0.04528 0.04528 2.06729 R11 2.91018 -0.02276 0.00000 -0.07467 -0.07467 2.83551 R12 2.70231 -0.02272 0.00000 -0.05289 -0.05289 2.64942 R13 2.02201 0.01394 0.00000 0.03555 0.03555 2.05756 R14 2.02201 0.01465 0.00000 0.03738 0.03738 2.05939 R15 2.02201 0.01465 0.00000 0.03738 0.03738 2.05939 R16 2.91018 -0.01838 0.00000 -0.06029 -0.06029 2.84989 R17 1.81414 0.00737 0.00000 0.01284 0.01284 1.82697 A1 1.91063 0.00385 0.00000 0.02078 0.02048 1.93112 A2 1.91063 -0.00342 0.00000 -0.01989 -0.02017 1.89046 A3 1.91063 0.00371 0.00000 0.01961 0.01931 1.92994 A4 1.91063 -0.00451 0.00000 -0.02460 -0.02488 1.88576 A5 1.91063 0.00473 0.00000 0.02807 0.02779 1.93842 A6 1.91063 -0.00437 0.00000 -0.02398 -0.02425 1.88638 A7 1.91063 0.00371 0.00000 0.01956 0.01926 1.92990 A8 1.91063 0.00473 0.00000 0.02808 0.02780 1.93843 A9 1.91063 -0.00436 0.00000 -0.02392 -0.02419 1.88644 A10 1.91063 0.00385 0.00000 0.02078 0.02048 1.93112 A11 1.91063 -0.00342 0.00000 -0.01989 -0.02017 1.89046 A12 1.91063 -0.00452 0.00000 -0.02462 -0.02490 1.88573 A13 1.91063 0.00225 0.00000 0.03294 0.02844 1.93908 A14 1.91063 -0.00297 0.00000 -0.04233 -0.04135 1.86929 A15 1.91063 0.01312 0.00000 0.07518 0.07066 1.98129 A16 1.91063 -0.00297 0.00000 -0.04233 -0.04135 1.86928 A17 1.91063 0.01312 0.00000 0.07518 0.07066 1.98129 A18 1.91063 -0.02254 0.00000 -0.09864 -0.09880 1.81183 A19 1.91063 0.00355 0.00000 0.01824 0.01795 1.92859 A20 1.91063 0.00355 0.00000 0.01823 0.01795 1.92858 A21 1.91063 -0.00500 0.00000 -0.02936 -0.02963 1.88100 A22 1.91063 0.00309 0.00000 0.02022 0.02016 1.93079 A23 1.91063 -0.00259 0.00000 -0.01367 -0.01383 1.89681 A24 1.91063 -0.00259 0.00000 -0.01366 -0.01383 1.89681 A25 1.91063 -0.00057 0.00000 0.00085 0.00076 1.91140 A26 1.91063 0.00011 0.00000 -0.00298 -0.00295 1.90768 A27 1.91063 0.00094 0.00000 0.00942 0.00936 1.91999 A28 1.91063 0.00011 0.00000 -0.00296 -0.00293 1.90770 A29 1.91063 0.00094 0.00000 0.00941 0.00935 1.91998 A30 1.91063 -0.00154 0.00000 -0.01373 -0.01370 1.89694 A31 1.91114 -0.00343 0.00000 -0.01907 -0.01907 1.89207 D1 3.13965 0.00041 0.00000 0.00208 0.00207 -3.14146 D2 -1.04914 0.00027 0.00000 -0.00286 -0.00285 -1.05199 D3 1.04526 -0.00098 0.00000 -0.01573 -0.01574 1.02952 D4 1.04526 0.00054 0.00000 0.00387 0.00386 1.04912 D5 3.13965 0.00040 0.00000 -0.00107 -0.00106 3.13859 D6 -1.04914 -0.00084 0.00000 -0.01394 -0.01395 -1.06308 D7 -1.04914 0.00019 0.00000 -0.00077 -0.00077 -1.04991 D8 1.04526 0.00005 0.00000 -0.00571 -0.00569 1.03956 D9 3.13965 -0.00120 0.00000 -0.01858 -0.01858 3.12108 D10 1.04682 -0.00018 0.00000 0.00098 0.00098 1.04780 D11 -1.04757 -0.00004 0.00000 0.00593 0.00592 -1.04166 D12 3.14122 0.00120 0.00000 0.01880 0.01880 -3.12317 D13 3.14122 -0.00040 0.00000 -0.00188 -0.00188 3.13934 D14 1.04682 -0.00026 0.00000 0.00307 0.00306 1.04988 D15 -1.04757 0.00098 0.00000 0.01594 0.01594 -1.03163 D16 -1.04757 -0.00054 0.00000 -0.00369 -0.00368 -1.05125 D17 3.14122 -0.00040 0.00000 0.00126 0.00126 -3.14071 D18 1.04682 0.00084 0.00000 0.01413 0.01414 1.06096 D19 1.04694 0.00072 0.00000 0.00705 0.00779 1.05474 D20 3.14134 0.00016 0.00000 0.00445 0.00515 -3.13670 D21 -1.04745 0.00044 0.00000 0.00575 0.00647 -1.04098 D22 3.14134 -0.00016 0.00000 -0.00444 -0.00514 3.13620 D23 -1.04745 -0.00072 0.00000 -0.00705 -0.00779 -1.05524 D24 1.04694 -0.00044 0.00000 -0.00575 -0.00647 1.04048 D25 -1.04745 0.00028 0.00000 0.00130 0.00133 -1.04612 D26 1.04694 -0.00028 0.00000 -0.00130 -0.00132 1.04562 D27 3.14134 0.00000 0.00000 0.00000 0.00000 3.14134 D28 1.04720 0.00941 0.00000 0.06620 0.07105 1.11825 D29 -1.04720 -0.00941 0.00000 -0.06622 -0.07107 -1.11827 D30 -3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14159 D31 1.04700 0.00023 0.00000 0.00626 0.00630 1.05330 D32 -1.04739 -0.00023 0.00000 -0.00631 -0.00635 -1.05374 D33 3.14140 0.00000 0.00000 -0.00003 -0.00003 3.14136 D34 3.14140 -0.00008 0.00000 0.00224 0.00235 -3.13944 D35 1.04700 -0.00054 0.00000 -0.01032 -0.01030 1.03670 D36 -1.04739 -0.00031 0.00000 -0.00405 -0.00398 -1.05138 D37 -1.04739 0.00054 0.00000 0.01027 0.01025 -1.03714 D38 3.14140 0.00008 0.00000 -0.00229 -0.00240 3.13900 D39 1.04700 0.00031 0.00000 0.00398 0.00392 1.05092 Item Value Threshold Converged? Maximum Force 0.022762 0.000450 NO RMS Force 0.008137 0.000300 NO Maximum Displacement 0.285634 0.001800 NO RMS Displacement 0.065788 0.001200 NO Predicted change in Energy=-1.069730D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.653767 1.905442 1.225847 2 1 0 -2.017878 2.932137 1.200704 3 1 0 -0.564692 1.883891 1.218670 4 6 0 -1.653804 -0.232993 -0.008766 5 1 0 -2.047842 -0.720724 0.880524 6 1 0 -2.019750 -0.725180 -0.909402 7 1 0 -0.564700 -0.216007 0.004088 8 6 0 -3.644727 1.206437 -0.032595 9 1 0 -3.959673 2.254037 -0.042599 10 1 0 -3.959708 0.691761 -0.945091 11 6 0 -1.643072 1.908027 -1.247902 12 1 0 -0.554704 1.892620 -1.220796 13 1 0 -2.010394 1.381638 -2.128593 14 1 0 -2.010732 2.933804 -1.232620 15 7 0 -2.144362 1.196873 -0.016105 16 1 0 -2.049597 1.380404 2.092823 17 8 0 -3.996672 0.527594 1.142540 18 1 0 -4.961261 0.494985 1.199043 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089639 0.000000 3 H 1.089312 1.791896 0.000000 4 C 2.469245 3.407846 2.678425 0.000000 5 H 2.677926 3.666989 3.016305 1.088110 0.000000 6 H 3.407844 4.222383 3.667852 1.089637 1.790152 7 H 2.679423 3.668028 2.425857 1.089311 1.795157 8 C 2.456869 2.673145 3.392819 2.456889 2.664166 9 H 2.654747 2.403371 3.640564 3.391681 3.654649 10 H 3.391660 3.659840 4.198711 2.655008 2.997202 11 C 2.473773 2.680476 2.692111 2.473770 3.406518 12 H 2.682194 3.014156 2.439502 2.682399 3.670772 13 H 3.413769 3.672645 3.680554 2.688467 3.670982 14 H 2.688682 2.433335 3.033508 3.413768 4.221649 15 N 1.511687 2.123149 2.119438 1.511694 2.119065 16 H 1.088114 1.790184 1.795156 2.678876 2.425780 17 O 2.719303 3.114617 3.691047 2.719013 2.329139 18 H 3.595779 3.821416 4.610777 3.595557 3.172919 6 7 8 9 10 6 H 0.000000 7 H 1.791895 0.000000 8 C 2.672169 3.392824 0.000000 9 H 3.659287 4.198707 1.093963 0.000000 10 H 2.402589 3.640200 1.093962 1.804216 0.000000 11 C 2.681463 2.691075 2.444549 2.634221 2.633970 12 H 3.015991 2.438595 3.380962 3.621130 3.621067 13 H 2.434172 3.031637 2.663634 2.985321 2.382526 14 H 3.673242 3.679913 2.663417 2.382563 2.984616 15 N 2.123157 2.119426 1.500486 2.100870 2.100865 16 H 3.667115 3.019315 2.663101 2.995272 3.653994 17 O 3.112576 3.691537 1.402012 2.094404 2.094403 18 H 3.819272 4.611201 1.938134 2.374683 2.374688 11 12 13 14 15 11 C 0.000000 12 H 1.088814 0.000000 13 H 1.089783 1.790036 0.000000 14 H 1.089782 1.790033 1.792201 0.000000 15 N 1.508097 2.112429 2.124780 2.124781 0.000000 16 H 3.406478 3.671122 4.221598 3.670576 2.119018 17 O 3.627567 4.392698 3.921097 3.921121 2.285048 18 H 4.358280 5.217926 4.535078 4.535024 3.147087 16 17 18 16 H 0.000000 17 O 2.328395 0.000000 18 H 3.171844 0.966793 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 0.367251 -0.872737 1.235449 2 1 0 0.376892 -0.224723 2.111405 3 1 0 1.255910 -1.502350 1.213692 4 6 0 0.366924 -0.875073 -1.233795 5 1 0 -0.538272 -1.478462 -1.210856 6 1 0 0.374142 -0.228690 -2.110975 7 1 0 1.256715 -1.503089 -1.212165 8 6 0 -0.836811 0.876120 -0.000649 9 1 0 -0.788460 1.493728 0.901004 10 1 0 -0.788447 1.492394 -0.903212 11 6 0 1.607737 0.874248 -0.000995 12 1 0 2.480523 0.223279 -0.000268 13 1 0 1.594073 1.493272 -0.897794 14 1 0 1.594093 1.495292 0.894406 15 7 0 0.380109 -0.001699 0.000005 16 1 0 -0.539031 -1.474587 1.214921 17 8 0 -1.904735 -0.032272 0.000013 18 1 0 -2.731630 0.468661 -0.000355 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6029879 2.7847533 2.7804554 Standard basis: 6-31G(d,p) (6D, 7F) There are 150 symmetry adapted cartesian basis functions of A symmetry. There are 150 symmetry adapted basis functions of A symmetry. 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 287.3894766887 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 150 RedAO= T EigKep= 4.55D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999793 0.000382 0.000014 0.020319 Ang= 2.33 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=65942971. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -289.392214090 A.U. after 11 cycles NFock= 11 Conv=0.43D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000929797 -0.001284417 -0.000440100 2 1 0.000633039 0.000744210 0.000731906 3 1 0.000282372 0.000793958 0.000492523 4 6 0.000929051 0.001025893 0.000896220 5 1 0.000783280 -0.000767469 -0.001191885 6 1 0.000636631 -0.001005340 -0.000281723 7 1 0.000281658 -0.000822913 -0.000434759 8 6 -0.000608716 -0.007041799 0.012197822 9 1 -0.001611341 0.001254088 -0.000992640 10 1 -0.001611075 0.000233344 -0.001581844 11 6 -0.000316985 -0.001907763 0.003297106 12 1 0.000526737 0.001042920 -0.001803895 13 1 0.000674528 0.000462037 -0.000983018 14 1 0.000672865 0.000619772 -0.000892718 15 7 0.006174839 0.002095416 -0.003627359 16 1 0.000792449 0.001410302 0.000068189 17 8 -0.007728890 0.004838462 -0.008381349 18 1 -0.001440239 -0.001690701 0.002927526 ------------------------------------------------------------------- Cartesian Forces: Max 0.012197822 RMS 0.002949196 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015134140 RMS 0.002645614 Search for a local minimum. Step number 2 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -8.21D-03 DEPred=-1.07D-02 R= 7.67D-01 TightC=F SS= 1.41D+00 RLast= 2.82D-01 DXNew= 5.0454D-01 8.4649D-01 Trust test= 7.67D-01 RLast= 2.82D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.01295 Eigenvalues --- 0.04632 0.04779 0.04818 0.05865 0.05905 Eigenvalues --- 0.05956 0.05956 0.05962 0.05964 0.05970 Eigenvalues --- 0.06310 0.10769 0.13163 0.14314 0.14432 Eigenvalues --- 0.15848 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16634 Eigenvalues --- 0.23982 0.27768 0.28519 0.28519 0.32626 Eigenvalues --- 0.36621 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.38501 0.40544 0.55363 RFO step: Lambda=-1.58654501D-03 EMin= 2.29999981D-03 Quartic linear search produced a step of -0.15348. Iteration 1 RMS(Cart)= 0.03216224 RMS(Int)= 0.00045860 Iteration 2 RMS(Cart)= 0.00052966 RMS(Int)= 0.00019013 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00019013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05912 0.00047 -0.00570 0.01042 0.00472 2.06384 R2 2.05850 0.00026 -0.00560 0.00979 0.00419 2.06269 R3 2.85667 0.00234 0.00821 -0.00685 0.00136 2.85803 R4 2.05624 -0.00091 -0.00525 0.00656 0.00130 2.05754 R5 2.05623 -0.00091 -0.00525 0.00655 0.00130 2.05753 R6 2.05912 0.00047 -0.00570 0.01042 0.00472 2.06384 R7 2.05850 0.00026 -0.00560 0.00979 0.00419 2.06269 R8 2.85669 0.00233 0.00821 -0.00686 0.00135 2.85804 R9 2.06729 0.00167 -0.00695 0.01520 0.00825 2.07554 R10 2.06729 0.00167 -0.00695 0.01519 0.00824 2.07553 R11 2.83551 0.01294 0.01146 0.01898 0.03044 2.86595 R12 2.64942 -0.00379 0.00812 -0.02104 -0.01293 2.63649 R13 2.05756 0.00047 -0.00546 0.01001 0.00456 2.06212 R14 2.05939 0.00034 -0.00574 0.01020 0.00446 2.06385 R15 2.05939 0.00034 -0.00574 0.01020 0.00446 2.06385 R16 2.84989 0.00093 0.00925 -0.01274 -0.00348 2.84641 R17 1.82697 0.00167 -0.00197 0.00570 0.00373 1.83070 A1 1.93112 -0.00120 -0.00314 -0.00350 -0.00659 1.92452 A2 1.89046 0.00106 0.00310 -0.00086 0.00228 1.89274 A3 1.92994 -0.00117 -0.00296 0.00003 -0.00290 1.92704 A4 1.88576 0.00069 0.00382 -0.00373 0.00013 1.88588 A5 1.93842 -0.00093 -0.00427 0.00440 0.00017 1.93859 A6 1.88638 0.00173 0.00372 0.00360 0.00736 1.89374 A7 1.92990 -0.00117 -0.00296 0.00000 -0.00292 1.92698 A8 1.93843 -0.00092 -0.00427 0.00441 0.00018 1.93861 A9 1.88644 0.00173 0.00371 0.00362 0.00736 1.89380 A10 1.93112 -0.00120 -0.00314 -0.00349 -0.00658 1.92453 A11 1.89046 0.00106 0.00310 -0.00086 0.00228 1.89274 A12 1.88573 0.00069 0.00382 -0.00374 0.00012 1.88586 A13 1.93908 0.00017 -0.00437 -0.01416 -0.01812 1.92095 A14 1.86929 -0.00285 0.00635 -0.01899 -0.01304 1.85625 A15 1.98129 -0.00424 -0.01085 0.00738 -0.00285 1.97844 A16 1.86928 -0.00285 0.00635 -0.01900 -0.01305 1.85623 A17 1.98129 -0.00424 -0.01085 0.00735 -0.00288 1.97842 A18 1.81183 0.01513 0.01516 0.03727 0.05232 1.86415 A19 1.92859 -0.00177 -0.00276 -0.00452 -0.00726 1.92133 A20 1.92858 -0.00177 -0.00275 -0.00453 -0.00726 1.92132 A21 1.88100 0.00262 0.00455 0.00548 0.01005 1.89105 A22 1.93079 -0.00109 -0.00309 -0.00004 -0.00314 1.92765 A23 1.89681 0.00110 0.00212 0.00199 0.00412 1.90093 A24 1.89681 0.00110 0.00212 0.00199 0.00412 1.90093 A25 1.91140 -0.00014 -0.00012 0.00205 0.00168 1.91308 A26 1.90768 0.00096 0.00045 0.01335 0.01369 1.92137 A27 1.91999 -0.00060 -0.00144 -0.00944 -0.01085 1.90914 A28 1.90770 0.00096 0.00045 0.01334 0.01367 1.92137 A29 1.91998 -0.00060 -0.00143 -0.00945 -0.01086 1.90912 A30 1.89694 -0.00055 0.00210 -0.00960 -0.00740 1.88953 A31 1.89207 0.00598 0.00293 0.02612 0.02905 1.92111 D1 -3.14146 -0.00120 -0.00032 -0.03271 -0.03303 3.10869 D2 -1.05199 0.00047 0.00044 -0.00707 -0.00662 -1.05861 D3 1.02952 0.00002 0.00242 -0.01635 -0.01395 1.01557 D4 1.04912 -0.00075 -0.00059 -0.02592 -0.02651 1.02261 D5 3.13859 0.00092 0.00016 -0.00028 -0.00010 3.13850 D6 -1.06308 0.00047 0.00214 -0.00956 -0.00743 -1.07051 D7 -1.04991 -0.00101 0.00012 -0.03111 -0.03100 -1.08090 D8 1.03956 0.00065 0.00087 -0.00547 -0.00458 1.03498 D9 3.12108 0.00021 0.00285 -0.01475 -0.01192 3.10916 D10 1.04780 0.00102 -0.00015 0.03241 0.03226 1.08007 D11 -1.04166 -0.00065 -0.00091 0.00676 0.00584 -1.03582 D12 -3.12317 -0.00020 -0.00288 0.01605 0.01318 -3.10999 D13 3.13934 0.00120 0.00029 0.03399 0.03428 -3.10956 D14 1.04988 -0.00047 -0.00047 0.00834 0.00786 1.05774 D15 -1.03163 -0.00002 -0.00245 0.01763 0.01521 -1.01643 D16 -1.05125 0.00075 0.00056 0.02721 0.02777 -1.02348 D17 -3.14071 -0.00091 -0.00019 0.00156 0.00134 -3.13937 D18 1.06096 -0.00047 -0.00217 0.01085 0.00869 1.06965 D19 1.05474 0.00091 -0.00120 0.00881 0.00734 1.06208 D20 -3.13670 0.00189 -0.00079 0.02744 0.02652 -3.11018 D21 -1.04098 0.00140 -0.00099 0.01812 0.01692 -1.02406 D22 3.13620 -0.00189 0.00079 -0.02771 -0.02679 3.10941 D23 -1.05524 -0.00091 0.00120 -0.00907 -0.00761 -1.06285 D24 1.04048 -0.00140 0.00099 -0.01840 -0.01721 1.02327 D25 -1.04612 -0.00049 -0.00020 -0.00947 -0.00974 -1.05586 D26 1.04562 0.00049 0.00020 0.00917 0.00944 1.05506 D27 3.14134 0.00000 0.00000 -0.00016 -0.00016 3.14118 D28 1.11825 -0.00368 -0.01090 -0.00342 -0.01519 1.10305 D29 -1.11827 0.00368 0.01091 0.00337 0.01515 -1.10312 D30 3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14158 D31 1.05330 -0.00047 -0.00097 -0.00498 -0.00595 1.04735 D32 -1.05374 0.00047 0.00097 0.00456 0.00554 -1.04821 D33 3.14136 0.00000 0.00001 -0.00020 -0.00020 3.14117 D34 -3.13944 -0.00047 -0.00036 -0.00613 -0.00650 3.13724 D35 1.03670 0.00048 0.00158 0.00341 0.00499 1.04169 D36 -1.05138 0.00001 0.00061 -0.00135 -0.00075 -1.05212 D37 -1.03714 -0.00048 -0.00157 -0.00383 -0.00540 -1.04254 D38 3.13900 0.00046 0.00037 0.00571 0.00609 -3.13810 D39 1.05092 -0.00001 -0.00060 0.00095 0.00035 1.05127 Item Value Threshold Converged? Maximum Force 0.015134 0.000450 NO RMS Force 0.002646 0.000300 NO Maximum Displacement 0.158098 0.001800 NO RMS Displacement 0.031962 0.001200 NO Predicted change in Energy=-1.110348D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.630657 1.906421 1.226798 2 1 0 -1.982699 2.939785 1.195337 3 1 0 -0.539709 1.877826 1.205599 4 6 0 -1.630846 -0.234349 -0.009056 5 1 0 -2.017949 -0.744834 0.871308 6 1 0 -1.983761 -0.724088 -0.919204 7 1 0 -0.539882 -0.201796 0.004117 8 6 0 -3.658794 1.197542 -0.017016 9 1 0 -3.961841 2.252877 -0.044412 10 1 0 -3.961959 0.694275 -0.944987 11 6 0 -1.654284 1.901352 -1.236508 12 1 0 -0.563110 1.896376 -1.227176 13 1 0 -2.024195 1.374703 -2.118881 14 1 0 -2.024772 2.928632 -1.222110 15 7 0 -2.142293 1.188943 -0.002360 16 1 0 -2.018488 1.399837 2.109098 17 8 0 -4.077172 0.531669 1.135406 18 1 0 -5.044923 0.509575 1.173816 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092138 0.000000 3 H 1.091528 1.791670 0.000000 4 C 2.471887 3.413135 2.669690 0.000000 5 H 2.702873 3.699008 3.029074 1.088799 0.000000 6 H 3.413148 4.230278 3.656505 1.092137 1.790958 7 H 2.670077 3.656536 2.401746 1.091528 1.797663 8 C 2.482523 2.704535 3.418518 2.482528 2.693383 9 H 2.677765 2.434302 3.662537 3.408970 3.688296 10 H 3.408947 3.679780 4.211604 2.678134 3.024754 11 C 2.463425 2.664596 2.684533 2.463414 3.402564 12 H 2.676144 2.995414 2.432957 2.676539 3.673715 13 H 3.410449 3.665412 3.675458 2.682375 3.665202 14 H 2.682796 2.417839 3.033706 3.410443 4.228096 15 N 1.512407 2.127298 2.121791 1.512410 2.125618 16 H 1.088803 1.791000 1.797657 2.703221 2.476235 17 O 2.807798 3.192089 3.785592 2.807327 2.437131 18 H 3.689335 3.909425 4.708511 3.688974 3.290536 6 7 8 9 10 6 H 0.000000 7 H 1.791674 0.000000 8 C 2.704133 3.418508 0.000000 9 H 3.679726 4.211600 1.098327 0.000000 10 H 2.434273 3.662561 1.098325 1.800077 0.000000 11 C 2.664990 2.684077 2.449606 2.620969 2.620570 12 H 2.996653 2.432888 3.396486 3.616268 3.616194 13 H 2.417806 3.032433 2.668545 2.971377 2.365573 14 H 3.665487 3.675338 2.668136 2.365555 2.970159 15 N 2.127305 2.121772 1.516596 2.108193 2.108181 16 H 3.699037 3.030255 2.692933 3.023558 3.688134 17 O 3.190724 3.785525 1.395171 2.089935 2.089917 18 H 3.908116 4.708464 1.952622 2.386682 2.386682 11 12 13 14 15 11 C 0.000000 12 H 1.091225 0.000000 13 H 1.092143 1.789428 0.000000 14 H 1.092141 1.789423 1.794127 0.000000 15 N 1.506254 2.120013 2.127937 2.127937 0.000000 16 H 3.402534 3.673608 4.228057 3.665269 2.125572 17 O 3.656828 4.448915 3.939010 3.938992 2.338862 18 H 4.386700 5.270164 4.551384 4.551221 3.204714 16 17 18 16 H 0.000000 17 O 2.437205 0.000000 18 H 3.290384 0.968765 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 0.433342 -0.871006 1.236268 2 1 0 0.430012 -0.222763 2.115208 3 1 0 1.354526 -1.455481 1.201009 4 6 0 0.432800 -0.871946 -1.235619 5 1 0 -0.441681 -1.520609 -1.237165 6 1 0 0.428186 -0.224405 -2.115069 7 1 0 1.354441 -1.455723 -1.200737 8 6 0 -0.885833 0.830249 -0.000029 9 1 0 -0.843865 1.458387 0.899973 10 1 0 -0.843869 1.458278 -0.900104 11 6 0 1.561482 0.936164 -0.000621 12 1 0 2.474976 0.339255 -0.000155 13 1 0 1.519641 1.557048 -0.898133 14 1 0 1.519574 1.558337 0.895994 15 7 0 0.382490 -0.001267 0.000007 16 1 0 -0.441604 -1.519045 1.239069 17 8 0 -1.955490 -0.065483 0.000007 18 1 0 -2.794589 0.418686 0.000002 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5734901 2.7203872 2.7110351 Standard basis: 6-31G(d,p) (6D, 7F) There are 150 symmetry adapted cartesian basis functions of A symmetry. There are 150 symmetry adapted basis functions of A symmetry. 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 285.6441303801 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 150 RedAO= T EigKep= 4.62D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999811 -0.000286 -0.000028 -0.019438 Ang= -2.23 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=65942971. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -289.393044238 A.U. after 10 cycles NFock= 10 Conv=0.40D-08 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000575923 -0.000163084 0.000105255 2 1 0.000593780 -0.000998562 0.000563527 3 1 -0.001254135 0.000318776 0.000695025 4 6 -0.000573714 -0.000012412 0.000191822 5 1 0.000324523 -0.000022746 -0.000634991 6 1 0.000596600 0.000013609 0.001143113 7 1 -0.001253718 -0.000761523 0.000073970 8 6 -0.004067864 -0.002011928 0.003477009 9 1 0.000066075 -0.000720612 -0.000365252 10 1 0.000065558 0.000675913 0.000440403 11 6 -0.000648222 0.000313793 -0.000547420 12 1 -0.001077644 0.000330953 -0.000574827 13 1 0.000796877 0.001066221 0.000489643 14 1 0.000798120 -0.000954575 -0.000676777 15 7 0.001732512 -0.000079996 0.000133985 16 1 0.000326480 0.000562756 -0.000295092 17 8 0.002933659 0.002423521 -0.004186295 18 1 0.001217037 0.000019895 -0.000033097 ------------------------------------------------------------------- Cartesian Forces: Max 0.004186295 RMS 0.001264528 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005896447 RMS 0.001054055 Search for a local minimum. Step number 3 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -8.30D-04 DEPred=-1.11D-03 R= 7.48D-01 TightC=F SS= 1.41D+00 RLast= 1.29D-01 DXNew= 8.4853D-01 3.8590D-01 Trust test= 7.48D-01 RLast= 1.29D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00229 0.00230 0.00230 0.00230 0.01295 Eigenvalues --- 0.04739 0.04870 0.05053 0.05559 0.05806 Eigenvalues --- 0.05892 0.05892 0.05901 0.05950 0.05966 Eigenvalues --- 0.06339 0.10804 0.13411 0.14282 0.14468 Eigenvalues --- 0.15499 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16075 0.16402 Eigenvalues --- 0.26591 0.27777 0.28519 0.28601 0.31334 Eigenvalues --- 0.36889 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37296 Eigenvalues --- 0.38512 0.45473 0.55865 RFO step: Lambda=-2.38522149D-04 EMin= 2.28568180D-03 Quartic linear search produced a step of -0.17545. Iteration 1 RMS(Cart)= 0.01095551 RMS(Int)= 0.00005731 Iteration 2 RMS(Cart)= 0.00006753 RMS(Int)= 0.00001298 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001298 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06384 -0.00115 -0.00083 -0.00121 -0.00204 2.06180 R2 2.06269 -0.00128 -0.00073 -0.00164 -0.00237 2.06032 R3 2.85803 0.00043 -0.00024 0.00193 0.00169 2.85973 R4 2.05754 -0.00062 -0.00023 -0.00110 -0.00133 2.05621 R5 2.05753 -0.00062 -0.00023 -0.00111 -0.00133 2.05620 R6 2.06384 -0.00115 -0.00083 -0.00121 -0.00204 2.06180 R7 2.06269 -0.00127 -0.00073 -0.00164 -0.00237 2.06032 R8 2.85804 0.00043 -0.00024 0.00193 0.00169 2.85973 R9 2.07554 -0.00070 -0.00145 0.00079 -0.00066 2.07488 R10 2.07553 -0.00070 -0.00145 0.00079 -0.00065 2.07488 R11 2.86595 -0.00021 -0.00534 0.00917 0.00383 2.86978 R12 2.63649 -0.00590 0.00227 -0.01518 -0.01291 2.62358 R13 2.06212 -0.00108 -0.00080 -0.00111 -0.00191 2.06021 R14 2.06385 -0.00118 -0.00078 -0.00136 -0.00214 2.06171 R15 2.06385 -0.00118 -0.00078 -0.00135 -0.00213 2.06172 R16 2.84641 0.00139 0.00061 0.00318 0.00379 2.85019 R17 1.83070 -0.00122 -0.00065 -0.00066 -0.00131 1.82939 A1 1.92452 -0.00062 0.00116 -0.00429 -0.00315 1.92138 A2 1.89274 0.00065 -0.00040 0.00419 0.00378 1.89652 A3 1.92704 -0.00052 0.00051 -0.00436 -0.00385 1.92319 A4 1.88588 0.00092 -0.00002 0.00520 0.00517 1.89105 A5 1.93859 -0.00056 -0.00003 -0.00317 -0.00320 1.93539 A6 1.89374 0.00021 -0.00129 0.00297 0.00168 1.89541 A7 1.92698 -0.00052 0.00051 -0.00434 -0.00383 1.92315 A8 1.93861 -0.00056 -0.00003 -0.00316 -0.00320 1.93541 A9 1.89380 0.00020 -0.00129 0.00295 0.00165 1.89545 A10 1.92453 -0.00062 0.00116 -0.00429 -0.00315 1.92138 A11 1.89274 0.00065 -0.00040 0.00418 0.00377 1.89652 A12 1.88586 0.00092 -0.00002 0.00520 0.00517 1.89103 A13 1.92095 -0.00069 0.00318 -0.00533 -0.00211 1.91884 A14 1.85625 0.00130 0.00229 0.00071 0.00305 1.85929 A15 1.97844 0.00138 0.00050 0.00275 0.00327 1.98171 A16 1.85623 0.00131 0.00229 0.00073 0.00307 1.85930 A17 1.97842 0.00139 0.00050 0.00279 0.00331 1.98173 A18 1.86415 -0.00482 -0.00918 -0.00174 -0.01088 1.85327 A19 1.92133 -0.00075 0.00127 -0.00626 -0.00499 1.91633 A20 1.92132 -0.00075 0.00127 -0.00627 -0.00500 1.91632 A21 1.89105 0.00062 -0.00176 0.00612 0.00435 1.89540 A22 1.92765 -0.00079 0.00055 -0.00466 -0.00412 1.92353 A23 1.90093 0.00087 -0.00072 0.00578 0.00504 1.90597 A24 1.90093 0.00087 -0.00072 0.00577 0.00504 1.90597 A25 1.91308 0.00005 -0.00030 -0.00137 -0.00171 1.91137 A26 1.92137 -0.00058 -0.00240 -0.00510 -0.00751 1.91385 A27 1.90914 0.00039 0.00190 0.00484 0.00675 1.91588 A28 1.92137 -0.00058 -0.00240 -0.00508 -0.00749 1.91388 A29 1.90912 0.00039 0.00191 0.00484 0.00674 1.91587 A30 1.88953 0.00036 0.00130 0.00204 0.00336 1.89289 A31 1.92111 0.00003 -0.00510 0.00900 0.00390 1.92502 D1 3.10869 0.00067 0.00580 0.00927 0.01506 3.12376 D2 -1.05861 -0.00040 0.00116 -0.00117 0.00000 -1.05861 D3 1.01557 -0.00007 0.00245 0.00121 0.00366 1.01923 D4 1.02261 0.00052 0.00465 0.00908 0.01373 1.03634 D5 3.13850 -0.00054 0.00002 -0.00136 -0.00134 3.13716 D6 -1.07051 -0.00022 0.00130 0.00103 0.00233 -1.06819 D7 -1.08090 0.00054 0.00544 0.00817 0.01360 -1.06730 D8 1.03498 -0.00052 0.00080 -0.00227 -0.00147 1.03352 D9 3.10916 -0.00020 0.00209 0.00011 0.00220 3.11136 D10 1.08007 -0.00054 -0.00566 -0.00864 -0.01429 1.06577 D11 -1.03582 0.00052 -0.00102 0.00181 0.00079 -1.03503 D12 -3.10999 0.00020 -0.00231 -0.00058 -0.00289 -3.11288 D13 -3.10956 -0.00067 -0.00601 -0.00973 -0.01575 -3.12531 D14 1.05774 0.00040 -0.00138 0.00072 -0.00067 1.05707 D15 -1.01643 0.00007 -0.00267 -0.00168 -0.00435 -1.02078 D16 -1.02348 -0.00052 -0.00487 -0.00955 -0.01442 -1.03790 D17 -3.13937 0.00054 -0.00024 0.00090 0.00066 -3.13870 D18 1.06965 0.00022 -0.00152 -0.00149 -0.00301 1.06664 D19 1.06208 0.00012 -0.00129 0.00733 0.00605 1.06813 D20 -3.11018 -0.00058 -0.00465 -0.00094 -0.00558 -3.11576 D21 -1.02406 -0.00023 -0.00297 0.00320 0.00024 -1.02382 D22 3.10941 0.00058 0.00470 0.00191 0.00659 3.11600 D23 -1.06285 -0.00012 0.00134 -0.00637 -0.00504 -1.06789 D24 1.02327 0.00023 0.00302 -0.00223 0.00078 1.02405 D25 -1.05586 0.00035 0.00171 0.00465 0.00635 -1.04951 D26 1.05506 -0.00034 -0.00166 -0.00363 -0.00528 1.04978 D27 3.14118 0.00000 0.00003 0.00052 0.00054 -3.14146 D28 1.10305 0.00070 0.00267 -0.00134 0.00135 1.10440 D29 -1.10312 -0.00070 -0.00266 0.00130 -0.00138 -1.10450 D30 3.14158 0.00000 0.00000 -0.00005 -0.00005 3.14153 D31 1.04735 0.00027 0.00104 0.00237 0.00342 1.05077 D32 -1.04821 -0.00026 -0.00097 -0.00185 -0.00283 -1.05103 D33 3.14117 0.00000 0.00003 0.00025 0.00028 3.14145 D34 3.13724 0.00023 0.00114 0.00175 0.00289 3.14013 D35 1.04169 -0.00030 -0.00088 -0.00248 -0.00336 1.03833 D36 -1.05212 -0.00004 0.00013 -0.00038 -0.00025 -1.05237 D37 -1.04254 0.00031 0.00095 0.00301 0.00396 -1.03858 D38 -3.13810 -0.00022 -0.00107 -0.00122 -0.00229 -3.14038 D39 1.05127 0.00004 -0.00006 0.00089 0.00083 1.05210 Item Value Threshold Converged? Maximum Force 0.005896 0.000450 NO RMS Force 0.001054 0.000300 NO Maximum Displacement 0.041410 0.001800 NO RMS Displacement 0.010966 0.001200 NO Predicted change in Energy=-1.494979D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.636961 1.905258 1.228686 2 1 0 -1.992000 2.936669 1.205320 3 1 0 -0.546950 1.884117 1.217618 4 6 0 -1.636929 -0.235394 -0.007307 5 1 0 -2.024709 -0.739888 0.875337 6 1 0 -1.993271 -0.731284 -0.911475 7 1 0 -0.546900 -0.215181 0.003869 8 6 0 -3.658429 1.198428 -0.018865 9 1 0 -3.966090 2.252079 -0.045757 10 1 0 -3.966109 0.694727 -0.944704 11 6 0 -1.650125 1.905187 -1.242945 12 1 0 -0.559930 1.901991 -1.237120 13 1 0 -2.016463 1.382787 -2.127931 14 1 0 -2.016690 2.932729 -1.233108 15 7 0 -2.139865 1.191890 -0.007548 16 1 0 -2.026035 1.393951 2.106835 17 8 0 -4.056867 0.533584 1.132965 18 1 0 -5.023010 0.503099 1.185898 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091057 0.000000 3 H 1.090273 1.787788 0.000000 4 C 2.471856 3.414458 2.679706 0.000000 5 H 2.696665 3.691481 3.030896 1.088094 0.000000 6 H 3.414469 4.234938 3.669496 1.091057 1.787109 7 H 2.680424 3.669599 2.424920 1.090273 1.794071 8 C 2.478372 2.701314 3.417655 2.478395 2.688068 9 H 2.677561 2.435342 3.663609 3.407931 3.683645 10 H 3.407923 3.680491 4.216745 2.677484 3.023194 11 C 2.471666 2.678588 2.696629 2.471652 3.409377 12 H 2.690763 3.014447 2.454837 2.690870 3.686133 13 H 3.418169 3.677732 3.688292 2.694365 3.677694 14 H 2.694498 2.438556 3.043974 3.418159 4.234822 15 N 1.513302 2.130062 2.125462 1.513303 2.127091 16 H 1.088098 1.787139 1.794063 2.697363 2.463709 17 O 2.783271 3.169185 3.761732 2.783460 2.412005 18 H 3.665133 3.887115 4.684370 3.665332 3.260563 6 7 8 9 10 6 H 0.000000 7 H 1.787793 0.000000 8 C 2.700609 3.417663 0.000000 9 H 3.679937 4.216716 1.097980 0.000000 10 H 2.434482 3.663156 1.097979 1.798180 0.000000 11 C 2.679291 2.695851 2.455843 2.630073 2.630198 12 H 3.015733 2.454107 3.402916 3.625442 3.625610 13 H 2.439180 3.042645 2.679216 2.981973 2.382136 14 H 3.678177 3.687781 2.679084 2.381857 2.981956 15 N 2.130064 2.125445 1.518620 2.112003 2.112013 16 H 3.691598 3.033086 2.687293 3.022226 3.683028 17 O 3.168289 3.762363 1.388338 2.085870 2.085884 18 H 3.886128 4.684941 1.948593 2.385997 2.386048 11 12 13 14 15 11 C 0.000000 12 H 1.090215 0.000000 13 H 1.091012 1.784546 0.000000 14 H 1.091013 1.784541 1.789701 0.000000 15 N 1.508258 2.124214 2.132532 2.132530 0.000000 16 H 3.409354 3.686408 4.234791 3.677382 2.127064 17 O 3.649473 4.440541 3.939269 3.939101 2.325733 18 H 4.386511 5.267541 4.560114 4.559895 3.195507 16 17 18 16 H 0.000000 17 O 2.411003 0.000000 18 H 3.259387 0.968072 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 0.413702 -0.874658 1.236104 2 1 0 0.410769 -0.231603 2.117511 3 1 0 1.324544 -1.473408 1.212458 4 6 0 0.413957 -0.875142 -1.235751 5 1 0 -0.467948 -1.512458 -1.231264 6 1 0 0.409598 -0.232462 -2.117426 7 1 0 1.325585 -1.472710 -1.212462 8 6 0 -0.877605 0.841802 -0.000269 9 1 0 -0.833151 1.470722 0.898642 10 1 0 -0.833122 1.470210 -0.899537 11 6 0 1.576929 0.921981 -0.000069 12 1 0 2.484819 0.318405 0.000273 13 1 0 1.547830 1.545168 -0.895110 14 1 0 1.547522 1.545701 0.894591 15 7 0 0.384928 -0.002128 0.000004 16 1 0 -0.469017 -1.510860 1.232444 17 8 0 -1.940278 -0.051624 -0.000015 18 1 0 -2.781597 0.427277 -0.000115 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5686275 2.7336123 2.7234024 Standard basis: 6-31G(d,p) (6D, 7F) There are 150 symmetry adapted cartesian basis functions of A symmetry. There are 150 symmetry adapted basis functions of A symmetry. 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 285.8915215100 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 150 RedAO= T EigKep= 4.61D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 -0.000087 0.000092 0.005471 Ang= -0.63 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=65942971. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -289.393204572 A.U. after 9 cycles NFock= 9 Conv=0.95D-08 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000009093 0.000131430 -0.000166237 2 1 0.000152286 -0.000328061 -0.000064345 3 1 -0.000339550 -0.000058507 0.000029757 4 6 0.000002052 0.000081172 -0.000195965 5 1 0.000047899 0.000192796 -0.000230053 6 1 0.000157824 0.000221410 0.000248821 7 1 -0.000340384 0.000000930 0.000072532 8 6 -0.001493669 -0.000420075 0.000742621 9 1 0.000280944 -0.000239483 -0.000328341 10 1 0.000282308 0.000404737 0.000043686 11 6 -0.000177674 -0.000140733 0.000241901 12 1 -0.000289299 -0.000070437 0.000122178 13 1 0.000047263 0.000061054 0.000390226 14 1 0.000047002 -0.000370653 0.000141146 15 7 0.001078604 0.000164231 -0.000284675 16 1 0.000054053 0.000102706 -0.000284776 17 8 -0.000096136 0.000334524 -0.000593750 18 1 0.000577382 -0.000067041 0.000115276 ------------------------------------------------------------------- Cartesian Forces: Max 0.001493669 RMS 0.000356538 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001100811 RMS 0.000241378 Search for a local minimum. Step number 4 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.60D-04 DEPred=-1.49D-04 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 5.03D-02 DXNew= 8.4853D-01 1.5080D-01 Trust test= 1.07D+00 RLast= 5.03D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00228 0.00230 0.00230 0.00230 0.01295 Eigenvalues --- 0.04703 0.04842 0.05008 0.05618 0.05750 Eigenvalues --- 0.05845 0.05863 0.05873 0.05903 0.05910 Eigenvalues --- 0.06272 0.10430 0.13363 0.14292 0.14467 Eigenvalues --- 0.15237 0.15979 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16057 0.17407 Eigenvalues --- 0.24969 0.27723 0.28519 0.28881 0.33635 Eigenvalues --- 0.36917 0.37198 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37267 Eigenvalues --- 0.37737 0.43263 0.55414 RFO step: Lambda=-3.12965648D-05 EMin= 2.28062861D-03 Quartic linear search produced a step of 0.03711. Iteration 1 RMS(Cart)= 0.00785162 RMS(Int)= 0.00005176 Iteration 2 RMS(Cart)= 0.00005334 RMS(Int)= 0.00000161 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000161 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06180 -0.00036 -0.00008 -0.00093 -0.00101 2.06079 R2 2.06032 -0.00034 -0.00009 -0.00091 -0.00100 2.05932 R3 2.85973 -0.00051 0.00006 -0.00175 -0.00169 2.85804 R4 2.05621 -0.00030 -0.00005 -0.00085 -0.00090 2.05531 R5 2.05620 -0.00029 -0.00005 -0.00084 -0.00089 2.05531 R6 2.06180 -0.00036 -0.00008 -0.00093 -0.00101 2.06079 R7 2.06032 -0.00034 -0.00009 -0.00091 -0.00100 2.05932 R8 2.85973 -0.00051 0.00006 -0.00176 -0.00170 2.85803 R9 2.07488 -0.00030 -0.00002 -0.00058 -0.00060 2.07428 R10 2.07488 -0.00030 -0.00002 -0.00058 -0.00061 2.07428 R11 2.86978 0.00045 0.00014 0.00292 0.00307 2.87284 R12 2.62358 -0.00066 -0.00048 -0.00275 -0.00323 2.62035 R13 2.06021 -0.00029 -0.00007 -0.00073 -0.00080 2.05940 R14 2.06171 -0.00036 -0.00008 -0.00095 -0.00103 2.06068 R15 2.06172 -0.00036 -0.00008 -0.00096 -0.00104 2.06068 R16 2.85019 -0.00110 0.00014 -0.00401 -0.00387 2.84633 R17 1.82939 -0.00057 -0.00005 -0.00100 -0.00105 1.82834 A1 1.92138 0.00003 -0.00012 -0.00008 -0.00020 1.92118 A2 1.89652 -0.00004 0.00014 0.00006 0.00020 1.89672 A3 1.92319 0.00007 -0.00014 0.00025 0.00011 1.92330 A4 1.89105 0.00001 0.00019 0.00028 0.00047 1.89152 A5 1.93539 0.00003 -0.00012 -0.00011 -0.00023 1.93516 A6 1.89541 -0.00010 0.00006 -0.00039 -0.00033 1.89508 A7 1.92315 0.00008 -0.00014 0.00025 0.00011 1.92326 A8 1.93541 0.00003 -0.00012 -0.00013 -0.00024 1.93516 A9 1.89545 -0.00011 0.00006 -0.00041 -0.00035 1.89510 A10 1.92138 0.00003 -0.00012 -0.00008 -0.00020 1.92118 A11 1.89652 -0.00004 0.00014 0.00007 0.00021 1.89672 A12 1.89103 0.00001 0.00019 0.00030 0.00050 1.89152 A13 1.91884 -0.00013 -0.00008 -0.00239 -0.00248 1.91636 A14 1.85929 -0.00007 0.00011 -0.00195 -0.00184 1.85745 A15 1.98171 0.00039 0.00012 0.00345 0.00357 1.98528 A16 1.85930 -0.00007 0.00011 -0.00201 -0.00190 1.85741 A17 1.98173 0.00038 0.00012 0.00336 0.00348 1.98521 A18 1.85327 -0.00057 -0.00040 -0.00114 -0.00154 1.85173 A19 1.91633 0.00016 -0.00019 0.00056 0.00038 1.91671 A20 1.91632 0.00016 -0.00019 0.00057 0.00038 1.91671 A21 1.89540 -0.00014 0.00016 -0.00033 -0.00017 1.89523 A22 1.92353 0.00017 -0.00015 0.00078 0.00063 1.92416 A23 1.90597 -0.00018 0.00019 -0.00081 -0.00062 1.90535 A24 1.90597 -0.00018 0.00019 -0.00080 -0.00062 1.90535 A25 1.91137 0.00006 -0.00006 0.00051 0.00045 1.91182 A26 1.91385 -0.00002 -0.00028 0.00009 -0.00019 1.91366 A27 1.91588 -0.00003 0.00025 -0.00039 -0.00013 1.91575 A28 1.91388 -0.00002 -0.00028 0.00003 -0.00025 1.91363 A29 1.91587 -0.00003 0.00025 -0.00037 -0.00012 1.91574 A30 1.89289 0.00004 0.00012 0.00012 0.00025 1.89314 A31 1.92502 0.00031 0.00014 0.00325 0.00340 1.92841 D1 3.12376 -0.00004 0.00056 -0.01515 -0.01459 3.10917 D2 -1.05861 -0.00004 0.00000 -0.01473 -0.01473 -1.07334 D3 1.01923 -0.00002 0.00014 -0.01477 -0.01463 1.00460 D4 1.03634 -0.00005 0.00051 -0.01524 -0.01473 1.02161 D5 3.13716 -0.00005 -0.00005 -0.01483 -0.01488 3.12228 D6 -1.06819 -0.00003 0.00009 -0.01486 -0.01477 -1.08296 D7 -1.06730 -0.00003 0.00050 -0.01504 -0.01453 -1.08183 D8 1.03352 -0.00004 -0.00005 -0.01463 -0.01468 1.01884 D9 3.11136 -0.00001 0.00008 -0.01466 -0.01458 3.09678 D10 1.06577 0.00004 -0.00053 0.01669 0.01616 1.08193 D11 -1.03503 0.00004 0.00003 0.01624 0.01627 -1.01876 D12 -3.11288 0.00002 -0.00011 0.01631 0.01620 -3.09668 D13 -3.12531 0.00004 -0.00058 0.01680 0.01621 -3.10910 D14 1.05707 0.00004 -0.00002 0.01635 0.01632 1.07339 D15 -1.02078 0.00002 -0.00016 0.01641 0.01625 -1.00453 D16 -1.03790 0.00006 -0.00054 0.01691 0.01637 -1.02153 D17 -3.13870 0.00006 0.00002 0.01646 0.01648 -3.12222 D18 1.06664 0.00004 -0.00011 0.01652 0.01641 1.08305 D19 1.06813 0.00009 0.00022 0.00104 0.00127 1.06940 D20 -3.11576 0.00013 -0.00021 0.00175 0.00154 -3.11422 D21 -1.02382 0.00011 0.00001 0.00139 0.00139 -1.02242 D22 3.11600 -0.00014 0.00024 -0.00364 -0.00340 3.11260 D23 -1.06789 -0.00009 -0.00019 -0.00293 -0.00312 -1.07101 D24 1.02405 -0.00011 0.00003 -0.00330 -0.00327 1.02078 D25 -1.04951 -0.00003 0.00024 -0.00137 -0.00113 -1.05064 D26 1.04978 0.00002 -0.00020 -0.00066 -0.00085 1.04893 D27 -3.14146 0.00000 0.00002 -0.00102 -0.00100 3.14072 D28 1.10440 0.00024 0.00005 0.00128 0.00134 1.10574 D29 -1.10450 -0.00024 -0.00005 -0.00129 -0.00134 -1.10584 D30 3.14153 0.00000 0.00000 0.00006 0.00005 3.14158 D31 1.05077 0.00002 0.00013 -0.00007 0.00005 1.05082 D32 -1.05103 -0.00002 -0.00010 -0.00023 -0.00033 -1.05137 D33 3.14145 0.00000 0.00001 -0.00012 -0.00011 3.14134 D34 3.14013 0.00002 0.00011 -0.00006 0.00004 3.14018 D35 1.03833 -0.00002 -0.00012 -0.00022 -0.00035 1.03799 D36 -1.05237 0.00000 -0.00001 -0.00011 -0.00012 -1.05249 D37 -1.03858 0.00001 0.00015 -0.00009 0.00005 -1.03853 D38 -3.14038 -0.00002 -0.00008 -0.00025 -0.00033 -3.14072 D39 1.05210 0.00000 0.00003 -0.00014 -0.00011 1.05199 Item Value Threshold Converged? Maximum Force 0.001101 0.000450 NO RMS Force 0.000241 0.000300 YES Maximum Displacement 0.027084 0.001800 NO RMS Displacement 0.007851 0.001200 NO Predicted change in Energy=-1.585014D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.636087 1.905908 1.226704 2 1 0 -1.979092 2.940636 1.196210 3 1 0 -0.546859 1.872624 1.222466 4 6 0 -1.636435 -0.233999 -0.008431 5 1 0 -2.036205 -0.742879 0.865726 6 1 0 -1.979624 -0.725072 -0.919646 7 1 0 -0.547201 -0.213948 0.018202 8 6 0 -3.659921 1.197688 -0.017074 9 1 0 -3.966321 2.251344 -0.045144 10 1 0 -3.966483 0.696506 -0.944269 11 6 0 -1.652579 1.904629 -1.242384 12 1 0 -0.562803 1.902065 -1.237691 13 1 0 -2.019739 1.381618 -2.125993 14 1 0 -2.019940 2.931295 -1.231727 15 7 0 -2.139717 1.192211 -0.007950 16 1 0 -2.035781 1.403539 2.104652 17 8 0 -4.053688 0.532103 1.133873 18 1 0 -5.018857 0.498480 1.192246 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090525 0.000000 3 H 1.089745 1.786793 0.000000 4 C 2.470782 3.412752 2.672105 0.000000 5 H 2.703048 3.698751 3.030886 1.087624 0.000000 6 H 3.412755 4.232524 3.659165 1.090525 1.786357 7 H 2.672067 3.659155 2.409157 1.089744 1.793098 8 C 2.478803 2.708341 3.418063 2.478770 2.679849 9 H 2.677109 2.442367 3.666467 3.406853 3.677010 10 H 3.406835 3.683408 4.215665 2.677827 3.012289 11 C 2.469144 2.669580 2.701690 2.469135 3.405965 12 H 2.687973 3.001396 2.460385 2.688221 3.686598 13 H 3.415062 3.670044 3.690887 2.690949 3.669352 14 H 2.691216 2.428298 3.051854 3.415056 4.230736 15 N 1.512408 2.129035 2.124637 1.512404 2.125699 16 H 1.087622 1.786378 1.793093 2.702985 2.478315 17 O 2.782220 3.179444 3.755355 2.781166 2.401607 18 H 3.664038 3.899271 4.678456 3.663187 3.247122 6 7 8 9 10 6 H 0.000000 7 H 1.786797 0.000000 8 C 2.708328 3.418039 0.000000 9 H 3.683853 4.215692 1.097661 0.000000 10 H 2.443174 3.666984 1.097659 1.796093 0.000000 11 C 2.669541 2.701723 2.455722 2.628116 2.627277 12 H 3.001731 2.460696 3.402675 3.623272 3.622777 13 H 2.427967 3.051520 2.677978 2.979184 2.378164 14 H 3.669883 3.691048 2.677744 2.378805 2.977574 15 N 2.129036 2.124635 1.520242 2.111783 2.111751 16 H 3.698718 3.030744 2.679912 3.011209 3.677422 17 O 3.177919 3.754566 1.386628 2.086506 2.086459 18 H 3.897962 4.677782 1.948860 2.389874 2.389854 11 12 13 14 15 11 C 0.000000 12 H 1.089789 0.000000 13 H 1.090465 1.783987 0.000000 14 H 1.090463 1.783983 1.789193 0.000000 15 N 1.506210 2.121983 2.129877 2.129880 0.000000 16 H 3.405963 3.686387 4.230733 3.669566 2.125688 17 O 3.646334 4.437048 3.935143 3.935520 2.324390 18 H 4.385944 5.266030 4.559096 4.559357 3.195494 16 17 18 16 H 0.000000 17 O 2.402865 0.000000 18 H 3.248132 0.967518 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 0.415265 -0.874124 1.235206 2 1 0 0.427511 -0.231516 2.116199 3 1 0 1.318421 -1.483115 1.203834 4 6 0 0.414014 -0.873625 -1.235575 5 1 0 -0.475546 -1.499403 -1.239052 6 1 0 0.425440 -0.230668 -2.116324 7 1 0 1.317156 -1.482690 -1.205323 8 6 0 -0.879432 0.841809 0.000784 9 1 0 -0.832545 1.470464 0.899368 10 1 0 -0.832577 1.471998 -0.896725 11 6 0 1.574990 0.921688 -0.000418 12 1 0 2.482802 0.318762 -0.000721 13 1 0 1.544481 1.544488 -0.895015 14 1 0 1.545102 1.544515 0.894178 15 7 0 0.385189 -0.001915 0.000004 16 1 0 -0.474243 -1.499968 1.239263 17 8 0 -1.938638 -0.053076 -0.000014 18 1 0 -2.782242 0.420657 0.000433 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5734795 2.7364525 2.7265097 Standard basis: 6-31G(d,p) (6D, 7F) There are 150 symmetry adapted cartesian basis functions of A symmetry. There are 150 symmetry adapted basis functions of A symmetry. 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 286.0429468741 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 150 RedAO= T EigKep= 4.61D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000211 -0.000173 -0.000035 Ang= -0.03 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=65942971. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -289.393217630 A.U. after 9 cycles NFock= 9 Conv=0.38D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000086338 0.000082409 0.000002746 2 1 -0.000031877 -0.000004085 -0.000036280 3 1 0.000009543 -0.000003588 -0.000013021 4 6 -0.000079090 -0.000055536 -0.000069635 5 1 0.000033561 0.000025479 0.000087231 6 1 -0.000033459 0.000034044 -0.000014884 7 1 0.000011050 0.000017448 -0.000007689 8 6 -0.000255629 0.000026583 -0.000070405 9 1 0.000047598 -0.000030950 0.000020280 10 1 0.000045017 -0.000003671 0.000035281 11 6 -0.000035711 0.000005754 -0.000008115 12 1 0.000024174 -0.000009174 0.000016438 13 1 0.000003824 0.000009148 -0.000013757 14 1 0.000002579 0.000011274 -0.000013655 15 7 0.000420211 0.000008884 -0.000015725 16 1 0.000027083 -0.000092014 0.000027816 17 8 -0.000149576 -0.000028248 0.000079995 18 1 0.000047040 0.000006243 -0.000006620 ------------------------------------------------------------------- Cartesian Forces: Max 0.000420211 RMS 0.000079702 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000265190 RMS 0.000045672 Search for a local minimum. Step number 5 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.31D-05 DEPred=-1.59D-05 R= 8.24D-01 TightC=F SS= 1.41D+00 RLast= 6.69D-02 DXNew= 8.4853D-01 2.0082D-01 Trust test= 8.24D-01 RLast= 6.69D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00230 0.00230 0.00230 0.00296 0.01295 Eigenvalues --- 0.04654 0.04841 0.04859 0.05627 0.05749 Eigenvalues --- 0.05849 0.05874 0.05876 0.05900 0.05906 Eigenvalues --- 0.06242 0.10006 0.13353 0.14295 0.14427 Eigenvalues --- 0.15192 0.15974 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16028 0.16201 0.17480 Eigenvalues --- 0.23485 0.27483 0.28519 0.28873 0.34361 Eigenvalues --- 0.36722 0.37213 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37235 0.37300 Eigenvalues --- 0.37547 0.44332 0.55261 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-4.62674118D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.85104 0.14896 Iteration 1 RMS(Cart)= 0.00338471 RMS(Int)= 0.00000948 Iteration 2 RMS(Cart)= 0.00000984 RMS(Int)= 0.00000019 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06079 0.00001 0.00015 -0.00020 -0.00005 2.06074 R2 2.05932 0.00001 0.00015 -0.00020 -0.00005 2.05927 R3 2.85804 -0.00005 0.00025 -0.00055 -0.00030 2.85774 R4 2.05531 0.00006 0.00013 -0.00006 0.00007 2.05538 R5 2.05531 0.00005 0.00013 -0.00008 0.00005 2.05537 R6 2.06079 0.00001 0.00015 -0.00020 -0.00005 2.06074 R7 2.05932 0.00001 0.00015 -0.00020 -0.00005 2.05927 R8 2.85803 -0.00004 0.00025 -0.00053 -0.00027 2.85776 R9 2.07428 -0.00004 0.00009 -0.00021 -0.00012 2.07416 R10 2.07428 -0.00004 0.00009 -0.00020 -0.00011 2.07417 R11 2.87284 0.00027 -0.00046 0.00143 0.00098 2.87382 R12 2.62035 0.00010 0.00048 -0.00074 -0.00026 2.62009 R13 2.05940 0.00002 0.00012 -0.00012 0.00000 2.05940 R14 2.06068 0.00001 0.00015 -0.00022 -0.00006 2.06062 R15 2.06068 0.00001 0.00015 -0.00021 -0.00005 2.06062 R16 2.84633 0.00002 0.00058 -0.00078 -0.00020 2.84612 R17 1.82834 -0.00005 0.00016 -0.00031 -0.00016 1.82819 A1 1.92118 0.00003 0.00003 0.00012 0.00015 1.92133 A2 1.89672 -0.00005 -0.00003 -0.00013 -0.00016 1.89656 A3 1.92330 0.00006 -0.00002 0.00043 0.00041 1.92371 A4 1.89152 -0.00001 -0.00007 0.00004 -0.00003 1.89149 A5 1.93516 0.00000 0.00003 -0.00021 -0.00017 1.93498 A6 1.89508 -0.00003 0.00005 -0.00027 -0.00022 1.89486 A7 1.92326 0.00006 -0.00002 0.00044 0.00043 1.92369 A8 1.93516 0.00000 0.00004 -0.00020 -0.00016 1.93500 A9 1.89510 -0.00003 0.00005 -0.00024 -0.00019 1.89491 A10 1.92118 0.00003 0.00003 0.00012 0.00015 1.92133 A11 1.89672 -0.00005 -0.00003 -0.00014 -0.00017 1.89655 A12 1.89152 -0.00002 -0.00007 0.00000 -0.00007 1.89145 A13 1.91636 0.00004 0.00037 -0.00036 0.00001 1.91637 A14 1.85745 -0.00008 0.00027 -0.00083 -0.00055 1.85690 A15 1.98528 -0.00004 -0.00053 0.00075 0.00022 1.98550 A16 1.85741 -0.00007 0.00028 -0.00073 -0.00045 1.85696 A17 1.98521 -0.00003 -0.00052 0.00091 0.00040 1.98561 A18 1.85173 0.00018 0.00023 0.00004 0.00027 1.85200 A19 1.91671 0.00000 -0.00006 0.00002 -0.00004 1.91667 A20 1.91671 0.00000 -0.00006 0.00001 -0.00005 1.91666 A21 1.89523 -0.00004 0.00003 -0.00023 -0.00021 1.89503 A22 1.92416 -0.00002 -0.00009 0.00006 -0.00003 1.92412 A23 1.90535 0.00003 0.00009 0.00008 0.00017 1.90552 A24 1.90535 0.00002 0.00009 0.00007 0.00016 1.90551 A25 1.91182 0.00003 -0.00007 0.00036 0.00029 1.91211 A26 1.91366 -0.00002 0.00003 -0.00047 -0.00044 1.91322 A27 1.91575 0.00001 0.00002 0.00024 0.00026 1.91601 A28 1.91363 -0.00001 0.00004 -0.00036 -0.00032 1.91331 A29 1.91574 0.00000 0.00002 0.00024 0.00026 1.91600 A30 1.89314 0.00000 -0.00004 -0.00002 -0.00006 1.89308 A31 1.92841 -0.00001 -0.00051 0.00071 0.00020 1.92862 D1 3.10917 0.00002 0.00217 0.00445 0.00663 3.11579 D2 -1.07334 0.00001 0.00219 0.00395 0.00614 -1.06720 D3 1.00460 0.00001 0.00218 0.00378 0.00596 1.01056 D4 1.02161 0.00002 0.00219 0.00435 0.00655 1.02816 D5 3.12228 0.00001 0.00222 0.00385 0.00606 3.12834 D6 -1.08296 0.00000 0.00220 0.00368 0.00588 -1.07708 D7 -1.08183 0.00004 0.00216 0.00474 0.00690 -1.07493 D8 1.01884 0.00003 0.00219 0.00423 0.00642 1.02526 D9 3.09678 0.00003 0.00217 0.00406 0.00624 3.10302 D10 1.08193 -0.00005 -0.00241 -0.00508 -0.00749 1.07444 D11 -1.01876 -0.00003 -0.00242 -0.00451 -0.00693 -1.02569 D12 -3.09668 -0.00003 -0.00241 -0.00441 -0.00682 -3.10350 D13 -3.10910 -0.00003 -0.00241 -0.00477 -0.00719 -3.11629 D14 1.07339 -0.00001 -0.00243 -0.00420 -0.00663 1.06677 D15 -1.00453 -0.00001 -0.00242 -0.00409 -0.00651 -1.01104 D16 -1.02153 -0.00003 -0.00244 -0.00471 -0.00715 -1.02867 D17 -3.12222 -0.00001 -0.00246 -0.00413 -0.00659 -3.12881 D18 1.08305 0.00000 -0.00244 -0.00403 -0.00648 1.07657 D19 1.06940 0.00001 -0.00019 0.00227 0.00208 1.07148 D20 -3.11422 0.00002 -0.00023 0.00220 0.00197 -3.11225 D21 -1.02242 0.00001 -0.00021 0.00226 0.00205 -1.02037 D22 3.11260 -0.00001 0.00051 0.00110 0.00161 3.11421 D23 -1.07101 0.00000 0.00046 0.00103 0.00150 -1.06952 D24 1.02078 -0.00001 0.00049 0.00109 0.00158 1.02236 D25 -1.05064 0.00001 0.00017 0.00180 0.00197 -1.04867 D26 1.04893 0.00002 0.00013 0.00174 0.00186 1.05079 D27 3.14072 0.00001 0.00015 0.00180 0.00195 -3.14052 D28 1.10574 0.00000 -0.00020 0.00044 0.00024 1.10597 D29 -1.10584 0.00000 0.00020 -0.00052 -0.00032 -1.10616 D30 3.14158 -0.00001 -0.00001 -0.00015 -0.00015 3.14143 D31 1.05082 0.00002 -0.00001 0.00040 0.00039 1.05122 D32 -1.05137 -0.00002 0.00005 -0.00035 -0.00030 -1.05166 D33 3.14134 0.00000 0.00002 -0.00004 -0.00002 3.14132 D34 3.14018 0.00002 -0.00001 0.00033 0.00032 3.14050 D35 1.03799 -0.00002 0.00005 -0.00042 -0.00037 1.03762 D36 -1.05249 -0.00001 0.00002 -0.00011 -0.00010 -1.05258 D37 -1.03853 0.00002 -0.00001 0.00049 0.00048 -1.03805 D38 -3.14072 -0.00001 0.00005 -0.00026 -0.00021 -3.14093 D39 1.05199 0.00000 0.00002 0.00005 0.00006 1.05206 Item Value Threshold Converged? Maximum Force 0.000265 0.000450 YES RMS Force 0.000046 0.000300 YES Maximum Displacement 0.012012 0.001800 NO RMS Displacement 0.003385 0.001200 NO Predicted change in Energy=-1.580720D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.636792 1.905358 1.227174 2 1 0 -1.985234 2.938321 1.199642 3 1 0 -0.547449 1.877593 1.220644 4 6 0 -1.636616 -0.234259 -0.008483 5 1 0 -2.031386 -0.740949 0.869247 6 1 0 -1.985356 -0.726858 -0.916728 7 1 0 -0.547266 -0.214546 0.011845 8 6 0 -3.659960 1.197669 -0.017810 9 1 0 -3.965620 2.251420 -0.047906 10 1 0 -3.965666 0.695257 -0.944554 11 6 0 -1.651578 1.904681 -1.241939 12 1 0 -0.561805 1.901943 -1.236591 13 1 0 -2.018236 1.382011 -2.125918 14 1 0 -2.018725 2.931394 -1.231282 15 7 0 -2.139242 1.192028 -0.007980 16 1 0 -2.031995 1.398563 2.104660 17 8 0 -4.054642 0.534189 1.133874 18 1 0 -5.019764 0.500932 1.191874 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090496 0.000000 3 H 1.089717 1.786843 0.000000 4 C 2.470791 3.412677 2.675249 0.000000 5 H 2.699400 3.694363 3.030233 1.087653 0.000000 6 H 3.412678 4.232322 3.663209 1.090496 1.786624 7 H 2.675460 3.663220 2.416246 1.089717 1.793000 8 C 2.478712 2.704951 3.418155 2.478796 2.682790 9 H 2.677504 2.439291 3.665086 3.406526 3.679226 10 H 3.406523 3.681171 4.215472 2.676696 3.015626 11 C 2.469157 2.672275 2.698916 2.469150 3.405983 12 H 2.688075 3.005904 2.457397 2.688275 3.684983 13 H 3.415058 3.671857 3.688942 2.691002 3.671260 14 H 2.691213 2.431164 3.047473 3.415056 4.230660 15 N 1.512251 2.128757 2.124458 1.512259 2.125455 16 H 1.087662 1.786645 1.792995 2.699593 2.470578 17 O 2.781152 3.172794 3.756683 2.782507 2.406153 18 H 3.663080 3.892210 4.679489 3.664294 3.252193 6 7 8 9 10 6 H 0.000000 7 H 1.786844 0.000000 8 C 2.704840 3.418200 0.000000 9 H 3.680549 4.215413 1.097600 0.000000 10 H 2.438199 3.664409 1.097601 1.796001 0.000000 11 C 2.672483 2.698630 2.456004 2.626924 2.627955 12 H 3.006559 2.457301 3.402938 3.622301 3.623209 13 H 2.431162 3.046765 2.678312 2.977634 2.379019 14 H 3.671902 3.688834 2.678053 2.377634 2.978775 15 N 2.128761 2.124437 1.520759 2.111768 2.111817 16 H 3.694370 3.030910 2.682444 3.016590 3.678508 17 O 3.174454 3.757824 1.386490 2.086483 2.086557 18 H 3.893752 4.680556 1.948806 2.390080 2.390232 11 12 13 14 15 11 C 0.000000 12 H 1.089790 0.000000 13 H 1.090432 1.783935 0.000000 14 H 1.090435 1.783932 1.789123 0.000000 15 N 1.506103 2.121738 2.129882 2.129880 0.000000 16 H 3.405964 3.684943 4.230632 3.671274 2.125419 17 O 3.646567 4.437315 3.935987 3.935164 2.324938 18 H 4.386186 5.266276 4.559957 4.559064 3.196039 16 17 18 16 H 0.000000 17 O 2.404302 0.000000 18 H 3.250489 0.967434 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 0.413732 -0.872619 1.236261 2 1 0 0.418405 -0.228792 2.116401 3 1 0 1.319960 -1.477224 1.210077 4 6 0 0.415403 -0.875030 -1.234528 5 1 0 -0.470715 -1.505732 -1.234301 6 1 0 0.420760 -0.232920 -2.115918 7 1 0 1.321868 -1.479182 -1.206167 8 6 0 -0.879591 0.841741 -0.001599 9 1 0 -0.832240 1.472659 0.895299 10 1 0 -0.832148 1.469512 -0.900700 11 6 0 1.575112 0.921629 -0.000108 12 1 0 2.482906 0.318677 0.001319 13 1 0 1.545717 1.543416 -0.895406 14 1 0 1.544278 1.545471 0.893715 15 7 0 0.385559 -0.002119 0.000001 16 1 0 -0.472660 -1.502950 1.236274 17 8 0 -1.938824 -0.052897 0.000000 18 1 0 -2.782381 0.420749 -0.000758 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5738591 2.7361677 2.7262759 Standard basis: 6-31G(d,p) (6D, 7F) There are 150 symmetry adapted cartesian basis functions of A symmetry. There are 150 symmetry adapted basis functions of A symmetry. 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 286.0403688082 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 150 RedAO= T EigKep= 4.61D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000615 0.000360 -0.000117 Ang= 0.08 deg. Keep R1 ints in memory in canonical form, NReq=65942971. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -289.393218887 A.U. after 7 cycles NFock= 7 Conv=0.29D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000031296 0.000009092 0.000009834 2 1 -0.000005294 0.000015769 -0.000005399 3 1 0.000046663 -0.000016066 -0.000006803 4 6 -0.000041907 0.000002905 -0.000009672 5 1 -0.000004326 -0.000023092 0.000018669 6 1 -0.000000980 -0.000001419 -0.000018030 7 1 0.000045310 0.000004852 0.000017470 8 6 -0.000042716 0.000096634 -0.000133365 9 1 -0.000004245 -0.000001287 0.000037074 10 1 -0.000000763 -0.000031123 0.000021319 11 6 -0.000000767 0.000005535 -0.000012844 12 1 0.000023749 -0.000001681 -0.000002349 13 1 -0.000014112 -0.000011824 -0.000028003 14 1 -0.000009292 0.000026741 -0.000002764 15 7 0.000062524 -0.000018210 0.000031362 16 1 0.000005235 0.000009096 0.000021566 17 8 0.000006317 -0.000072459 0.000079052 18 1 -0.000034102 0.000006537 -0.000017118 ------------------------------------------------------------------- Cartesian Forces: Max 0.000133365 RMS 0.000034081 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000090587 RMS 0.000020502 Search for a local minimum. Step number 6 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -1.26D-06 DEPred=-1.58D-06 R= 7.96D-01 TightC=F SS= 1.41D+00 RLast= 2.86D-02 DXNew= 8.4853D-01 8.5877D-02 Trust test= 7.96D-01 RLast= 2.86D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00224 0.00230 0.00230 0.00378 0.01295 Eigenvalues --- 0.04611 0.04845 0.04998 0.05666 0.05763 Eigenvalues --- 0.05831 0.05850 0.05876 0.05902 0.05921 Eigenvalues --- 0.06359 0.10021 0.13354 0.14313 0.14468 Eigenvalues --- 0.15378 0.15896 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16008 0.16015 0.16252 0.17420 Eigenvalues --- 0.22913 0.27721 0.28527 0.28872 0.34556 Eigenvalues --- 0.36489 0.37214 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37245 0.37347 Eigenvalues --- 0.37687 0.43761 0.55424 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-8.26629101D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.77501 0.18851 0.03649 Iteration 1 RMS(Cart)= 0.00115896 RMS(Int)= 0.00000084 Iteration 2 RMS(Cart)= 0.00000103 RMS(Int)= 0.00000007 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06074 0.00002 0.00005 -0.00001 0.00004 2.06077 R2 2.05927 0.00005 0.00005 0.00005 0.00010 2.05937 R3 2.85774 0.00003 0.00013 -0.00005 0.00008 2.85782 R4 2.05538 0.00001 0.00002 0.00002 0.00004 2.05542 R5 2.05537 0.00003 0.00002 0.00005 0.00007 2.05544 R6 2.06074 0.00002 0.00005 -0.00001 0.00003 2.06077 R7 2.05927 0.00005 0.00005 0.00005 0.00010 2.05937 R8 2.85776 0.00002 0.00012 -0.00008 0.00004 2.85780 R9 2.07416 0.00000 0.00005 -0.00007 -0.00002 2.07414 R10 2.07417 0.00000 0.00005 -0.00007 -0.00003 2.07414 R11 2.87382 0.00008 -0.00033 0.00051 0.00018 2.87399 R12 2.62009 0.00009 0.00018 0.00009 0.00027 2.62035 R13 2.05940 0.00002 0.00003 0.00002 0.00005 2.05946 R14 2.06062 0.00003 0.00005 0.00002 0.00007 2.06069 R15 2.06062 0.00003 0.00005 0.00001 0.00006 2.06069 R16 2.84612 0.00005 0.00019 -0.00002 0.00017 2.84629 R17 1.82819 0.00003 0.00007 -0.00003 0.00004 1.82823 A1 1.92133 0.00001 -0.00003 0.00008 0.00006 1.92139 A2 1.89656 -0.00001 0.00003 -0.00009 -0.00006 1.89650 A3 1.92371 -0.00001 -0.00010 0.00014 0.00004 1.92376 A4 1.89149 -0.00002 -0.00001 -0.00015 -0.00016 1.89133 A5 1.93498 -0.00001 0.00005 -0.00009 -0.00004 1.93494 A6 1.89486 0.00004 0.00006 0.00010 0.00016 1.89502 A7 1.92369 0.00000 -0.00010 0.00017 0.00007 1.92376 A8 1.93500 -0.00001 0.00004 -0.00011 -0.00007 1.93493 A9 1.89491 0.00002 0.00006 0.00002 0.00007 1.89498 A10 1.92133 0.00001 -0.00003 0.00009 0.00006 1.92139 A11 1.89655 -0.00001 0.00003 -0.00008 -0.00005 1.89650 A12 1.89145 -0.00001 0.00000 -0.00008 -0.00008 1.89137 A13 1.91637 0.00002 0.00009 0.00022 0.00030 1.91667 A14 1.85690 0.00001 0.00019 -0.00007 0.00012 1.85702 A15 1.98550 -0.00001 -0.00018 0.00009 -0.00009 1.98541 A16 1.85696 0.00000 0.00017 -0.00019 -0.00002 1.85694 A17 1.98561 -0.00003 -0.00022 -0.00010 -0.00032 1.98529 A18 1.85200 0.00002 0.00000 0.00002 0.00002 1.85202 A19 1.91667 0.00000 0.00000 0.00002 0.00001 1.91668 A20 1.91666 0.00000 0.00000 0.00002 0.00002 1.91668 A21 1.89503 0.00000 0.00005 -0.00008 -0.00003 1.89500 A22 1.92412 0.00000 -0.00002 -0.00001 -0.00003 1.92410 A23 1.90552 0.00000 -0.00002 0.00002 0.00001 1.90552 A24 1.90551 0.00000 -0.00001 0.00003 0.00002 1.90553 A25 1.91211 0.00000 -0.00008 0.00014 0.00006 1.91217 A26 1.91322 0.00002 0.00011 0.00001 0.00012 1.91334 A27 1.91601 -0.00001 -0.00005 0.00004 -0.00002 1.91599 A28 1.91331 -0.00001 0.00008 -0.00014 -0.00005 1.91326 A29 1.91600 0.00001 -0.00005 0.00005 0.00000 1.91600 A30 1.89308 -0.00001 0.00000 -0.00011 -0.00010 1.89297 A31 1.92862 -0.00004 -0.00017 -0.00011 -0.00028 1.92833 D1 3.11579 -0.00001 -0.00096 0.00050 -0.00046 3.11533 D2 -1.06720 0.00000 -0.00084 0.00042 -0.00042 -1.06762 D3 1.01056 -0.00001 -0.00081 0.00032 -0.00049 1.01007 D4 1.02816 0.00000 -0.00094 0.00054 -0.00040 1.02776 D5 3.12834 0.00000 -0.00082 0.00046 -0.00036 3.12798 D6 -1.07708 0.00000 -0.00078 0.00036 -0.00043 -1.07750 D7 -1.07493 0.00000 -0.00102 0.00067 -0.00035 -1.07528 D8 1.02526 0.00000 -0.00091 0.00060 -0.00031 1.02495 D9 3.10302 0.00000 -0.00087 0.00049 -0.00038 3.10264 D10 1.07444 0.00001 0.00110 0.00006 0.00115 1.07560 D11 -1.02569 -0.00001 0.00097 0.00004 0.00101 -1.02468 D12 -3.10350 0.00000 0.00094 0.00022 0.00117 -3.10233 D13 -3.11629 0.00001 0.00103 0.00022 0.00125 -3.11504 D14 1.06677 0.00000 0.00090 0.00020 0.00110 1.06787 D15 -1.01104 0.00001 0.00087 0.00039 0.00126 -1.00978 D16 -1.02867 0.00001 0.00101 0.00023 0.00124 -1.02743 D17 -3.12881 0.00000 0.00088 0.00022 0.00110 -3.12771 D18 1.07657 0.00001 0.00086 0.00040 0.00126 1.07783 D19 1.07148 -0.00002 -0.00051 -0.00196 -0.00247 1.06901 D20 -3.11225 -0.00001 -0.00050 -0.00186 -0.00236 -3.11461 D21 -1.02037 -0.00001 -0.00051 -0.00194 -0.00245 -1.02282 D22 3.11421 0.00001 -0.00024 -0.00183 -0.00207 3.11214 D23 -1.06952 0.00001 -0.00022 -0.00174 -0.00196 -1.07148 D24 1.02236 0.00001 -0.00024 -0.00182 -0.00205 1.02031 D25 -1.04867 -0.00002 -0.00040 -0.00204 -0.00244 -1.05111 D26 1.05079 -0.00001 -0.00039 -0.00194 -0.00233 1.04846 D27 -3.14052 -0.00002 -0.00040 -0.00202 -0.00242 3.14024 D28 1.10597 -0.00001 -0.00010 0.00018 0.00008 1.10605 D29 -1.10616 0.00000 0.00012 -0.00011 0.00001 -1.10615 D30 3.14143 0.00001 0.00003 0.00016 0.00019 -3.14156 D31 1.05122 0.00000 -0.00009 0.00054 0.00045 1.05167 D32 -1.05166 0.00000 0.00008 0.00031 0.00039 -1.05127 D33 3.14132 0.00001 0.00001 0.00051 0.00052 -3.14135 D34 3.14050 0.00000 -0.00007 0.00053 0.00045 3.14095 D35 1.03762 0.00000 0.00010 0.00030 0.00039 1.03801 D36 -1.05258 0.00001 0.00003 0.00050 0.00052 -1.05206 D37 -1.03805 0.00000 -0.00011 0.00054 0.00043 -1.03762 D38 -3.14093 0.00000 0.00006 0.00031 0.00037 -3.14056 D39 1.05206 0.00001 -0.00001 0.00051 0.00050 1.05256 Item Value Threshold Converged? Maximum Force 0.000091 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.004766 0.001800 NO RMS Displacement 0.001159 0.001200 YES Predicted change in Energy=-1.856144D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.636401 1.905893 1.227019 2 1 0 -1.984342 2.939029 1.198911 3 1 0 -0.547021 1.877524 1.220339 4 6 0 -1.636825 -0.234202 -0.008016 5 1 0 -2.032423 -0.740985 0.869334 6 1 0 -1.984810 -0.726596 -0.916683 7 1 0 -0.547442 -0.214586 0.013357 8 6 0 -3.660027 1.198011 -0.017538 9 1 0 -3.965707 2.251805 -0.045385 10 1 0 -3.965829 0.697223 -0.945111 11 6 0 -1.651685 1.904439 -1.242182 12 1 0 -0.561884 1.901150 -1.237258 13 1 0 -2.018979 1.381785 -2.125954 14 1 0 -2.018341 2.931362 -1.231573 15 7 0 -2.139216 1.192193 -0.007825 16 1 0 -2.031715 1.399775 2.104871 17 8 0 -4.054760 0.532106 1.132899 18 1 0 -5.019923 0.498821 1.190563 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090515 0.000000 3 H 1.089770 1.786937 0.000000 4 C 2.470894 3.412746 2.675054 0.000000 5 H 2.700136 3.695055 3.030876 1.087690 0.000000 6 H 3.412748 4.232322 3.662723 1.090515 1.786710 7 H 2.674928 3.662718 2.415311 1.089769 1.793031 8 C 2.478927 2.705330 3.418315 2.478844 2.682413 9 H 2.676627 2.438514 3.664635 3.406657 3.678462 10 H 3.406651 3.680871 4.215511 2.677678 3.016408 11 C 2.469249 2.672073 2.699077 2.469245 3.406131 12 H 2.688358 3.005910 2.457755 2.688171 3.685253 13 H 3.415184 3.671639 3.689185 2.691304 3.671251 14 H 2.691122 2.430733 3.047495 3.415178 4.230855 15 N 1.512293 2.128763 2.124418 1.512283 2.125556 16 H 1.087682 1.786704 1.793030 2.700020 2.471720 17 O 2.782914 3.175573 3.757929 2.781245 2.404178 18 H 3.664615 3.894796 4.680658 3.663231 3.250456 6 7 8 9 10 6 H 0.000000 7 H 1.786941 0.000000 8 C 2.705351 3.418269 0.000000 9 H 3.681573 4.215574 1.097587 0.000000 10 H 2.439776 3.665437 1.097586 1.796171 0.000000 11 C 2.671941 2.699259 2.456060 2.628247 2.626953 12 H 3.005418 2.457761 3.403029 3.623469 3.622379 13 H 2.430797 3.048027 2.678102 2.979169 2.377655 14 H 3.671639 3.689225 2.678342 2.379300 2.977607 15 N 2.128759 2.124434 1.520852 2.111931 2.111875 16 H 3.695057 3.030454 2.682672 3.014943 3.679235 17 O 3.173296 3.756621 1.386632 2.086539 2.086456 18 H 3.892819 4.679513 1.948767 2.389956 2.389891 11 12 13 14 15 11 C 0.000000 12 H 1.089817 0.000000 13 H 1.090469 1.783997 0.000000 14 H 1.090468 1.783994 1.789164 0.000000 15 N 1.506194 2.121816 2.129993 2.129995 0.000000 16 H 3.406152 3.685323 4.230882 3.671212 2.125590 17 O 3.646790 4.437579 3.935287 3.936262 2.325139 18 H 4.386233 5.266398 4.559010 4.559988 3.196149 16 17 18 16 H 0.000000 17 O 2.406303 0.000000 18 H 3.252240 0.967457 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 0.415682 -0.874978 1.234632 2 1 0 0.422075 -0.232716 2.115928 3 1 0 1.321815 -1.479691 1.205617 4 6 0 0.413670 -0.872715 -1.236260 5 1 0 -0.472983 -1.502727 -1.236590 6 1 0 0.418934 -0.228848 -2.116391 7 1 0 1.319671 -1.477738 -1.209692 8 6 0 -0.879657 0.841740 0.001727 9 1 0 -0.832379 1.469243 0.901006 10 1 0 -0.832456 1.472659 -0.895162 11 6 0 1.575097 0.921780 -0.000118 12 1 0 2.482964 0.318890 -0.001609 13 1 0 1.544080 1.545580 -0.894006 14 1 0 1.545750 1.543666 0.895156 15 7 0 0.385579 -0.002160 0.000001 16 1 0 -0.470790 -1.505231 1.235129 17 8 0 -1.939005 -0.052981 -0.000026 18 1 0 -2.782445 0.420919 0.000922 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5734558 2.7358665 2.7259510 Standard basis: 6-31G(d,p) (6D, 7F) There are 150 symmetry adapted cartesian basis functions of A symmetry. There are 150 symmetry adapted basis functions of A symmetry. 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 286.0269625925 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 150 RedAO= T EigKep= 4.61D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000985 -0.000457 -0.000015 Ang= -0.12 deg. Keep R1 ints in memory in canonical form, NReq=65942971. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -289.393218985 A.U. after 6 cycles NFock= 6 Conv=0.10D-07 -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 -0.000015561 -0.000001181 -0.000021365 2 1 0.000004062 0.000003157 0.000000848 3 1 0.000010412 -0.000002423 0.000009539 4 6 -0.000005658 -0.000001077 -0.000002620 5 1 0.000005276 -0.000002618 -0.000008453 6 1 0.000000272 -0.000003483 -0.000001355 7 1 0.000011738 0.000002771 -0.000000367 8 6 -0.000025118 0.000004477 -0.000047720 9 1 0.000005541 -0.000001900 0.000011494 10 1 0.000001721 -0.000010290 0.000006292 11 6 0.000000656 0.000001500 0.000005937 12 1 0.000005914 0.000003399 -0.000000630 13 1 -0.000000561 -0.000003974 -0.000001897 14 1 -0.000006344 0.000006624 0.000000927 15 7 0.000012794 -0.000005948 0.000011976 16 1 -0.000005946 -0.000006225 0.000006649 17 8 0.000016587 0.000012762 0.000031183 18 1 -0.000015785 0.000004429 -0.000000437 ------------------------------------------------------------------- Cartesian Forces: Max 0.000047720 RMS 0.000011231 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000020211 RMS 0.000007499 Search for a local minimum. Step number 7 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -9.81D-08 DEPred=-1.86D-07 R= 5.28D-01 Trust test= 5.28D-01 RLast= 7.98D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.00230 0.00230 0.00334 0.00540 0.01302 Eigenvalues --- 0.04522 0.04893 0.04935 0.05583 0.05761 Eigenvalues --- 0.05849 0.05874 0.05875 0.05902 0.06087 Eigenvalues --- 0.06173 0.09943 0.13354 0.14438 0.14528 Eigenvalues --- 0.14934 0.15846 0.15983 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16207 0.16363 0.17456 Eigenvalues --- 0.22031 0.27634 0.28460 0.28625 0.33555 Eigenvalues --- 0.35933 0.36926 0.37222 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37231 0.37250 0.37340 Eigenvalues --- 0.37487 0.41871 0.55280 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 RFO step: Lambda=-2.01046027D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.53841 0.34696 0.09564 0.01899 Iteration 1 RMS(Cart)= 0.00070415 RMS(Int)= 0.00000032 Iteration 2 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06077 0.00000 0.00001 0.00000 0.00001 2.06079 R2 2.05937 0.00001 -0.00002 0.00007 0.00004 2.05941 R3 2.85782 -0.00001 0.00003 -0.00002 0.00001 2.85783 R4 2.05542 0.00001 -0.00001 0.00004 0.00003 2.05545 R5 2.05544 -0.00001 -0.00002 0.00003 0.00001 2.05545 R6 2.06077 0.00000 0.00001 0.00000 0.00001 2.06079 R7 2.05937 0.00001 -0.00002 0.00007 0.00005 2.05941 R8 2.85780 0.00001 0.00004 -0.00002 0.00003 2.85783 R9 2.07414 0.00000 0.00004 -0.00005 -0.00002 2.07412 R10 2.07414 0.00000 0.00004 -0.00005 -0.00001 2.07412 R11 2.87399 0.00002 -0.00025 0.00035 0.00010 2.87409 R12 2.62035 0.00002 -0.00003 0.00014 0.00011 2.62046 R13 2.05946 0.00001 -0.00001 0.00003 0.00002 2.05948 R14 2.06069 0.00000 -0.00001 0.00003 0.00002 2.06071 R15 2.06069 0.00001 0.00000 0.00003 0.00003 2.06071 R16 2.84629 0.00000 0.00002 0.00003 0.00005 2.84635 R17 1.82823 0.00002 0.00002 0.00001 0.00003 1.82825 A1 1.92139 0.00000 -0.00004 0.00006 0.00002 1.92141 A2 1.89650 0.00000 0.00004 -0.00004 0.00000 1.89650 A3 1.92376 0.00000 -0.00007 0.00009 0.00002 1.92377 A4 1.89133 0.00001 0.00007 -0.00008 -0.00001 1.89132 A5 1.93494 0.00000 0.00004 -0.00008 -0.00004 1.93490 A6 1.89502 -0.00001 -0.00004 0.00006 0.00001 1.89504 A7 1.92376 -0.00001 -0.00008 0.00010 0.00001 1.92377 A8 1.93493 0.00000 0.00006 -0.00008 -0.00003 1.93490 A9 1.89498 0.00001 -0.00001 0.00007 0.00006 1.89504 A10 1.92139 0.00000 -0.00004 0.00005 0.00001 1.92141 A11 1.89650 0.00000 0.00004 -0.00005 -0.00001 1.89649 A12 1.89137 -0.00001 0.00004 -0.00009 -0.00005 1.89132 A13 1.91667 0.00001 -0.00009 0.00026 0.00016 1.91684 A14 1.85702 -0.00001 0.00004 -0.00007 -0.00003 1.85699 A15 1.98541 -0.00001 -0.00005 -0.00010 -0.00015 1.98526 A16 1.85694 0.00001 0.00010 -0.00004 0.00005 1.85699 A17 1.98529 0.00001 0.00004 -0.00005 -0.00002 1.98527 A18 1.85202 -0.00001 -0.00001 -0.00001 -0.00001 1.85200 A19 1.91668 0.00000 -0.00001 0.00002 0.00001 1.91669 A20 1.91668 0.00000 -0.00001 0.00002 0.00001 1.91669 A21 1.89500 0.00000 0.00004 -0.00004 0.00001 1.89500 A22 1.92410 0.00000 0.00000 -0.00001 -0.00001 1.92409 A23 1.90552 0.00000 -0.00001 0.00000 -0.00001 1.90552 A24 1.90553 0.00000 -0.00001 0.00000 -0.00001 1.90552 A25 1.91217 0.00000 -0.00007 0.00010 0.00003 1.91220 A26 1.91334 -0.00001 0.00000 -0.00003 -0.00003 1.91331 A27 1.91599 0.00001 -0.00002 0.00001 -0.00001 1.91599 A28 1.91326 0.00001 0.00007 0.00000 0.00006 1.91332 A29 1.91600 -0.00001 -0.00003 0.00001 -0.00001 1.91599 A30 1.89297 0.00000 0.00005 -0.00009 -0.00004 1.89293 A31 1.92833 -0.00001 0.00004 -0.00015 -0.00011 1.92822 D1 3.11533 -0.00001 -0.00027 -0.00041 -0.00068 3.11466 D2 -1.06762 0.00000 -0.00023 -0.00037 -0.00060 -1.06822 D3 1.01007 0.00000 -0.00018 -0.00050 -0.00068 1.00940 D4 1.02776 -0.00001 -0.00029 -0.00041 -0.00069 1.02706 D5 3.12798 0.00000 -0.00025 -0.00037 -0.00062 3.12737 D6 -1.07750 0.00000 -0.00020 -0.00050 -0.00069 -1.07820 D7 -1.07528 -0.00001 -0.00035 -0.00029 -0.00065 -1.07593 D8 1.02495 0.00000 -0.00031 -0.00026 -0.00057 1.02437 D9 3.10264 0.00000 -0.00026 -0.00038 -0.00065 3.10200 D10 1.07560 0.00000 0.00002 0.00025 0.00027 1.07586 D11 -1.02468 0.00000 0.00002 0.00023 0.00025 -1.02443 D12 -3.10233 0.00000 -0.00006 0.00034 0.00027 -3.10206 D13 -3.11504 0.00000 -0.00006 0.00037 0.00031 -3.11472 D14 1.06787 0.00000 -0.00006 0.00035 0.00030 1.06816 D15 -1.00978 0.00000 -0.00014 0.00046 0.00032 -1.00946 D16 -1.02743 0.00000 -0.00007 0.00036 0.00030 -1.02713 D17 -3.12771 0.00000 -0.00006 0.00034 0.00028 -3.12743 D18 1.07783 0.00000 -0.00015 0.00045 0.00030 1.07813 D19 1.06901 0.00000 0.00088 0.00037 0.00124 1.07025 D20 -3.11461 0.00000 0.00083 0.00047 0.00130 -3.11331 D21 -1.02282 0.00000 0.00087 0.00042 0.00130 -1.02153 D22 3.11214 0.00001 0.00084 0.00060 0.00144 3.11358 D23 -1.07148 0.00001 0.00079 0.00070 0.00150 -1.06998 D24 1.02031 0.00001 0.00083 0.00066 0.00149 1.02180 D25 -1.05111 0.00002 0.00092 0.00052 0.00144 -1.04967 D26 1.04846 0.00002 0.00088 0.00062 0.00150 1.04995 D27 3.14024 0.00002 0.00092 0.00058 0.00149 -3.14145 D28 1.10605 0.00001 -0.00009 0.00010 0.00001 1.10606 D29 -1.10615 0.00000 0.00006 -0.00013 -0.00007 -1.10623 D30 -3.14156 -0.00001 -0.00007 -0.00005 -0.00012 3.14150 D31 1.05167 0.00000 -0.00025 0.00004 -0.00021 1.05145 D32 -1.05127 0.00000 -0.00014 -0.00010 -0.00024 -1.05151 D33 -3.14135 -0.00001 -0.00023 -0.00005 -0.00028 3.14156 D34 3.14095 0.00000 -0.00025 0.00004 -0.00020 3.14075 D35 1.03801 0.00000 -0.00013 -0.00010 -0.00023 1.03778 D36 -1.05206 -0.00001 -0.00023 -0.00004 -0.00027 -1.05233 D37 -1.03762 0.00000 -0.00026 0.00003 -0.00022 -1.03784 D38 -3.14056 0.00000 -0.00014 -0.00011 -0.00025 -3.14080 D39 1.05256 -0.00001 -0.00024 -0.00005 -0.00029 1.05227 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.002744 0.001800 NO RMS Displacement 0.000704 0.001200 YES Predicted change in Energy=-7.861029D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.636536 1.905630 1.227108 2 1 0 -1.984065 2.938907 1.198833 3 1 0 -0.547142 1.876813 1.220804 4 6 0 -1.636603 -0.234266 -0.008354 5 1 0 -2.032334 -0.741421 0.868728 6 1 0 -1.984239 -0.726424 -0.917291 7 1 0 -0.547207 -0.214443 0.013348 8 6 0 -3.660068 1.197762 -0.017641 9 1 0 -3.965793 2.251502 -0.046644 10 1 0 -3.965860 0.695771 -0.944558 11 6 0 -1.651746 1.904634 -1.242114 12 1 0 -0.561932 1.901713 -1.237054 13 1 0 -2.018767 1.381954 -2.125999 14 1 0 -2.018766 2.931443 -1.231427 15 7 0 -2.139206 1.192069 -0.007879 16 1 0 -2.032325 1.399691 2.104867 17 8 0 -4.054780 0.533278 1.133694 18 1 0 -5.019963 0.500134 1.191348 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090521 0.000000 3 H 1.089793 1.786973 0.000000 4 C 2.470936 3.412778 2.674773 0.000000 5 H 2.700366 3.695418 3.030660 1.087695 0.000000 6 H 3.412778 4.232331 3.662450 1.090521 1.786729 7 H 2.674801 3.662451 2.414809 1.089793 1.793038 8 C 2.478943 2.705620 3.418357 2.478951 2.682461 9 H 2.677221 2.439464 3.665241 3.406705 3.678826 10 H 3.406705 3.681479 4.215600 2.677103 3.015303 11 C 2.469269 2.671774 2.699424 2.469268 3.406187 12 H 2.688287 3.005292 2.458029 2.688313 3.685452 13 H 3.415211 3.671486 3.689398 2.691214 3.671143 14 H 2.691243 2.430520 3.048173 3.415211 4.230930 15 N 1.512296 2.128770 2.124430 1.512297 2.125617 16 H 1.087696 1.786732 1.793037 2.700391 2.472327 17 O 2.782082 3.174768 3.757153 2.782261 2.405277 18 H 3.663915 3.894142 4.679982 3.664116 3.251380 6 7 8 9 10 6 H 0.000000 7 H 1.786974 0.000000 8 C 2.705599 3.418360 0.000000 9 H 3.681390 4.215592 1.097578 0.000000 10 H 2.439304 3.665141 1.097579 1.796260 0.000000 11 C 2.671802 2.699384 2.456086 2.627600 2.627739 12 H 3.005380 2.458015 3.403081 3.622941 3.623062 13 H 2.430519 3.048077 2.678240 2.978379 2.378617 14 H 3.671493 3.689383 2.678209 2.378434 2.978539 15 N 2.128770 2.124427 1.520904 2.111947 2.111953 16 H 3.695418 3.030752 2.682417 3.015440 3.678729 17 O 3.174985 3.757304 1.386690 2.086483 2.086491 18 H 3.894409 4.680155 1.948756 2.389809 2.389874 11 12 13 14 15 11 C 0.000000 12 H 1.089830 0.000000 13 H 1.090482 1.784024 0.000000 14 H 1.090483 1.784023 1.789182 0.000000 15 N 1.506221 2.121853 2.130022 2.130023 0.000000 16 H 3.406184 3.685447 4.230924 3.671145 2.125611 17 O 3.646869 4.437685 3.935886 3.935778 2.325214 18 H 4.386255 5.266459 4.559558 4.559417 3.196197 16 17 18 16 H 0.000000 17 O 2.405030 0.000000 18 H 3.251107 0.967471 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 0.414612 -0.873684 1.235585 2 1 0 0.420874 -0.230476 2.116199 3 1 0 1.320469 -1.478906 1.207670 4 6 0 0.414841 -0.874008 -1.235351 5 1 0 -0.471904 -1.503900 -1.236032 6 1 0 0.421197 -0.231031 -2.116132 7 1 0 1.320730 -1.479168 -1.207139 8 6 0 -0.879695 0.841750 -0.000220 9 1 0 -0.832526 1.471104 0.897760 10 1 0 -0.832509 1.470674 -0.898500 11 6 0 1.575085 0.921837 -0.000012 12 1 0 2.482994 0.318986 0.000182 13 1 0 1.544958 1.544551 -0.894702 14 1 0 1.544762 1.544828 0.894481 15 7 0 0.385587 -0.002174 0.000001 16 1 0 -0.472171 -1.503525 1.236295 17 8 0 -1.939070 -0.053031 -0.000007 18 1 0 -2.782478 0.420956 -0.000051 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5733053 2.7357488 2.7258325 Standard basis: 6-31G(d,p) (6D, 7F) There are 150 symmetry adapted cartesian basis functions of A symmetry. There are 150 symmetry adapted basis functions of A symmetry. 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 286.0218365512 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 150 RedAO= T EigKep= 4.61D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000548 0.000279 -0.000005 Ang= 0.07 deg. Keep R1 ints in memory in canonical form, NReq=65942971. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -289.393219048 A.U. after 6 cycles NFock= 6 Conv=0.63D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002166 -0.000003503 -0.000009754 2 1 0.000002147 -0.000001873 0.000003577 3 1 -0.000004615 0.000004337 0.000002374 4 6 0.000000699 0.000012206 -0.000002771 5 1 -0.000000902 0.000004650 -0.000001450 6 1 0.000002827 -0.000001900 0.000003239 7 1 -0.000004674 -0.000005525 -0.000001612 8 6 -0.000007854 -0.000003967 0.000011198 9 1 0.000003956 -0.000000171 -0.000000545 10 1 0.000004513 0.000000841 -0.000000084 11 6 -0.000000003 -0.000004156 0.000006768 12 1 -0.000002083 0.000000464 -0.000001620 13 1 0.000000487 0.000000146 0.000004091 14 1 0.000001087 -0.000004197 0.000002141 15 7 -0.000006793 -0.000000336 0.000000783 16 1 0.000000315 0.000000787 -0.000005714 17 8 0.000012857 0.000004185 -0.000013398 18 1 -0.000004130 -0.000001987 0.000002777 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013398 RMS 0.000004829 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000013200 RMS 0.000003999 Search for a local minimum. Step number 8 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= -6.26D-08 DEPred=-7.86D-08 R= 7.97D-01 Trust test= 7.97D-01 RLast= 4.82D-03 DXMaxT set to 5.05D-01 ITU= 0 0 1 1 1 1 1 0 Eigenvalues --- 0.00230 0.00230 0.00353 0.00584 0.01303 Eigenvalues --- 0.04487 0.04906 0.04932 0.05574 0.05761 Eigenvalues --- 0.05849 0.05875 0.05882 0.05932 0.06069 Eigenvalues --- 0.06213 0.09766 0.13354 0.14443 0.14714 Eigenvalues --- 0.15251 0.15905 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16159 0.16289 0.16607 0.17443 Eigenvalues --- 0.21440 0.27789 0.28605 0.28686 0.35135 Eigenvalues --- 0.36253 0.36789 0.37227 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37231 0.37256 0.37345 Eigenvalues --- 0.37481 0.42367 0.55119 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-2.86615955D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.79828 0.13738 0.06358 0.00414 -0.00338 Iteration 1 RMS(Cart)= 0.00009019 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06079 0.00000 -0.00001 0.00000 -0.00001 2.06078 R2 2.05941 0.00000 -0.00002 0.00001 -0.00001 2.05940 R3 2.85783 -0.00001 -0.00001 -0.00001 -0.00003 2.85780 R4 2.05545 -0.00001 -0.00001 0.00000 -0.00001 2.05544 R5 2.05545 0.00000 -0.00001 0.00000 -0.00001 2.05544 R6 2.06079 0.00000 -0.00001 0.00000 -0.00001 2.06078 R7 2.05941 0.00000 -0.00002 0.00001 -0.00001 2.05940 R8 2.85783 -0.00001 -0.00001 -0.00001 -0.00003 2.85780 R9 2.07412 0.00000 0.00000 0.00000 0.00000 2.07412 R10 2.07412 0.00000 0.00000 0.00000 0.00000 2.07412 R11 2.87409 -0.00001 -0.00002 0.00001 -0.00001 2.87408 R12 2.62046 -0.00001 -0.00005 0.00001 -0.00004 2.62042 R13 2.05948 0.00000 -0.00001 0.00001 0.00000 2.05947 R14 2.06071 0.00000 -0.00001 0.00000 -0.00001 2.06070 R15 2.06071 0.00000 -0.00001 0.00000 -0.00001 2.06070 R16 2.84635 -0.00001 -0.00003 -0.00001 -0.00005 2.84630 R17 1.82825 0.00000 -0.00001 0.00002 0.00001 1.82826 A1 1.92141 0.00000 -0.00001 -0.00001 -0.00002 1.92138 A2 1.89650 0.00001 0.00000 0.00003 0.00003 1.89653 A3 1.92377 0.00000 -0.00001 -0.00001 -0.00002 1.92376 A4 1.89132 0.00001 0.00001 0.00003 0.00005 1.89137 A5 1.93490 0.00000 0.00001 -0.00001 0.00000 1.93490 A6 1.89504 -0.00001 -0.00001 -0.00002 -0.00004 1.89500 A7 1.92377 0.00000 -0.00001 -0.00001 -0.00002 1.92375 A8 1.93490 0.00000 0.00001 -0.00001 0.00000 1.93490 A9 1.89504 -0.00001 -0.00002 -0.00002 -0.00004 1.89500 A10 1.92141 -0.00001 -0.00001 -0.00002 -0.00002 1.92138 A11 1.89649 0.00001 0.00001 0.00003 0.00003 1.89653 A12 1.89132 0.00001 0.00002 0.00003 0.00005 1.89137 A13 1.91684 0.00000 -0.00006 0.00006 0.00000 1.91684 A14 1.85699 0.00000 -0.00001 -0.00001 -0.00002 1.85697 A15 1.98526 0.00001 0.00005 -0.00001 0.00004 1.98530 A16 1.85699 0.00000 -0.00002 -0.00001 -0.00003 1.85697 A17 1.98527 0.00000 0.00004 -0.00001 0.00003 1.98530 A18 1.85200 -0.00001 0.00000 -0.00002 -0.00003 1.85198 A19 1.91669 0.00000 0.00000 0.00000 0.00000 1.91669 A20 1.91669 0.00000 0.00000 0.00000 0.00000 1.91669 A21 1.89500 0.00000 0.00000 0.00003 0.00003 1.89503 A22 1.92409 0.00000 0.00001 0.00000 0.00001 1.92410 A23 1.90552 0.00000 0.00000 -0.00001 -0.00001 1.90550 A24 1.90552 0.00000 0.00000 -0.00001 -0.00001 1.90550 A25 1.91220 0.00000 -0.00001 0.00001 0.00000 1.91220 A26 1.91331 0.00000 0.00000 0.00000 0.00000 1.91331 A27 1.91599 0.00000 0.00000 0.00000 0.00000 1.91599 A28 1.91332 0.00000 -0.00001 0.00000 -0.00001 1.91330 A29 1.91599 0.00000 0.00000 0.00000 0.00000 1.91599 A30 1.89293 0.00000 0.00002 0.00000 0.00002 1.89295 A31 1.92822 0.00001 0.00005 0.00000 0.00005 1.92827 D1 3.11466 0.00000 0.00011 0.00003 0.00015 3.11480 D2 -1.06822 0.00000 0.00009 0.00003 0.00013 -1.06810 D3 1.00940 0.00000 0.00011 0.00003 0.00015 1.00954 D4 1.02706 0.00000 0.00011 0.00002 0.00013 1.02719 D5 3.12737 0.00000 0.00009 0.00002 0.00011 3.12747 D6 -1.07820 0.00000 0.00011 0.00002 0.00013 -1.07807 D7 -1.07593 0.00000 0.00010 0.00002 0.00012 -1.07581 D8 1.02437 0.00000 0.00008 0.00002 0.00010 1.02448 D9 3.10200 0.00000 0.00010 0.00002 0.00012 3.10212 D10 1.07586 0.00000 -0.00007 0.00000 -0.00007 1.07580 D11 -1.02443 0.00000 -0.00005 0.00000 -0.00005 -1.02449 D12 -3.10206 0.00000 -0.00007 0.00000 -0.00007 -3.10213 D13 -3.11472 0.00000 -0.00008 0.00000 -0.00009 -3.11481 D14 1.06816 0.00000 -0.00007 0.00000 -0.00007 1.06809 D15 -1.00946 0.00000 -0.00009 0.00000 -0.00009 -1.00955 D16 -1.02713 0.00000 -0.00008 0.00001 -0.00007 -1.02720 D17 -3.12743 0.00000 -0.00007 0.00001 -0.00005 -3.12748 D18 1.07813 0.00000 -0.00008 0.00001 -0.00007 1.07806 D19 1.07025 0.00000 -0.00009 -0.00004 -0.00013 1.07013 D20 -3.11331 0.00000 -0.00011 -0.00003 -0.00014 -3.11345 D21 -1.02153 0.00000 -0.00010 -0.00003 -0.00013 -1.02166 D22 3.11358 0.00000 -0.00017 0.00002 -0.00015 3.11343 D23 -1.06998 0.00000 -0.00019 0.00003 -0.00016 -1.07014 D24 1.02180 0.00000 -0.00018 0.00003 -0.00016 1.02165 D25 -1.04967 0.00000 -0.00014 -0.00001 -0.00015 -1.04981 D26 1.04995 0.00000 -0.00016 0.00000 -0.00016 1.04980 D27 -3.14145 0.00000 -0.00015 0.00000 -0.00015 3.14158 D28 1.10606 0.00000 0.00000 0.00003 0.00003 1.10609 D29 -1.10623 -0.00001 0.00001 -0.00004 -0.00003 -1.10625 D30 3.14150 0.00000 0.00001 0.00000 0.00001 3.14151 D31 1.05145 0.00000 0.00001 0.00001 0.00002 1.05148 D32 -1.05151 0.00000 0.00002 0.00000 0.00002 -1.05149 D33 3.14156 0.00000 0.00002 0.00001 0.00003 3.14159 D34 3.14075 0.00000 0.00001 0.00001 0.00002 3.14077 D35 1.03778 0.00000 0.00002 0.00001 0.00003 1.03781 D36 -1.05233 0.00000 0.00002 0.00001 0.00003 -1.05230 D37 -1.03784 0.00000 0.00002 0.00000 0.00002 -1.03782 D38 -3.14080 0.00000 0.00003 0.00000 0.00002 -3.14078 D39 1.05227 0.00000 0.00003 0.00000 0.00002 1.05229 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000293 0.001800 YES RMS Displacement 0.000090 0.001200 YES Predicted change in Energy=-3.874364D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0905 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0898 -DE/DX = 0.0 ! ! R3 R(1,15) 1.5123 -DE/DX = 0.0 ! ! R4 R(1,16) 1.0877 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0877 -DE/DX = 0.0 ! ! R6 R(4,6) 1.0905 -DE/DX = 0.0 ! ! R7 R(4,7) 1.0898 -DE/DX = 0.0 ! ! R8 R(4,15) 1.5123 -DE/DX = 0.0 ! ! R9 R(8,9) 1.0976 -DE/DX = 0.0 ! ! R10 R(8,10) 1.0976 -DE/DX = 0.0 ! ! R11 R(8,15) 1.5209 -DE/DX = 0.0 ! ! R12 R(8,17) 1.3867 -DE/DX = 0.0 ! ! R13 R(11,12) 1.0898 -DE/DX = 0.0 ! ! R14 R(11,13) 1.0905 -DE/DX = 0.0 ! ! R15 R(11,14) 1.0905 -DE/DX = 0.0 ! ! R16 R(11,15) 1.5062 -DE/DX = 0.0 ! ! R17 R(17,18) 0.9675 -DE/DX = 0.0 ! ! A1 A(2,1,3) 110.0884 -DE/DX = 0.0 ! ! A2 A(2,1,15) 108.6612 -DE/DX = 0.0 ! ! A3 A(2,1,16) 110.2241 -DE/DX = 0.0 ! ! A4 A(3,1,15) 108.3648 -DE/DX = 0.0 ! ! A5 A(3,1,16) 110.8617 -DE/DX = 0.0 ! ! A6 A(15,1,16) 108.5775 -DE/DX = 0.0 ! ! A7 A(5,4,6) 110.2239 -DE/DX = 0.0 ! ! A8 A(5,4,7) 110.8619 -DE/DX = 0.0 ! ! A9 A(5,4,15) 108.5779 -DE/DX = 0.0 ! ! A10 A(6,4,7) 110.0884 -DE/DX = 0.0 ! ! A11 A(6,4,15) 108.6611 -DE/DX = 0.0 ! ! A12 A(7,4,15) 108.3645 -DE/DX = 0.0 ! ! A13 A(9,8,10) 109.8266 -DE/DX = 0.0 ! ! A14 A(9,8,15) 106.3976 -DE/DX = 0.0 ! ! A15 A(9,8,17) 113.7472 -DE/DX = 0.0 ! ! A16 A(10,8,15) 106.3979 -DE/DX = 0.0 ! ! A17 A(10,8,17) 113.7478 -DE/DX = 0.0 ! ! A18 A(15,8,17) 106.1118 -DE/DX = 0.0 ! ! A19 A(12,11,13) 109.8185 -DE/DX = 0.0 ! ! A20 A(12,11,14) 109.8184 -DE/DX = 0.0 ! ! A21 A(12,11,15) 108.5755 -DE/DX = 0.0 ! ! A22 A(13,11,14) 110.2422 -DE/DX = 0.0 ! ! A23 A(13,11,15) 109.178 -DE/DX = 0.0 ! ! A24 A(14,11,15) 109.178 -DE/DX = 0.0 ! ! A25 A(1,15,4) 109.5609 -DE/DX = 0.0 ! ! A26 A(1,15,8) 109.6245 -DE/DX = 0.0 ! ! A27 A(1,15,11) 109.7781 -DE/DX = 0.0 ! ! A28 A(4,15,8) 109.625 -DE/DX = 0.0 ! ! A29 A(4,15,11) 109.778 -DE/DX = 0.0 ! ! A30 A(8,15,11) 108.457 -DE/DX = 0.0 ! ! A31 A(8,17,18) 110.479 -DE/DX = 0.0 ! ! D1 D(2,1,15,4) 178.4567 -DE/DX = 0.0 ! ! D2 D(2,1,15,8) -61.2048 -DE/DX = 0.0 ! ! D3 D(2,1,15,11) 57.8342 -DE/DX = 0.0 ! ! D4 D(3,1,15,4) 58.8463 -DE/DX = 0.0 ! ! D5 D(3,1,15,8) 179.1849 -DE/DX = 0.0 ! ! D6 D(3,1,15,11) -61.7762 -DE/DX = 0.0 ! ! D7 D(16,1,15,4) -61.6462 -DE/DX = 0.0 ! ! D8 D(16,1,15,8) 58.6923 -DE/DX = 0.0 ! ! D9 D(16,1,15,11) 177.7312 -DE/DX = 0.0 ! ! D10 D(5,4,15,1) 61.6424 -DE/DX = 0.0 ! ! D11 D(5,4,15,8) -58.6958 -DE/DX = 0.0 ! ! D12 D(5,4,15,11) -177.7349 -DE/DX = 0.0 ! ! D13 D(6,4,15,1) -178.4606 -DE/DX = 0.0 ! ! D14 D(6,4,15,8) 61.2012 -DE/DX = 0.0 ! ! D15 D(6,4,15,11) -57.838 -DE/DX = 0.0 ! ! D16 D(7,4,15,1) -58.8504 -DE/DX = 0.0 ! ! D17 D(7,4,15,8) -179.1886 -DE/DX = 0.0 ! ! D18 D(7,4,15,11) 61.7722 -DE/DX = 0.0 ! ! D19 D(9,8,15,1) 61.321 -DE/DX = 0.0 ! ! D20 D(9,8,15,4) -178.3795 -DE/DX = 0.0 ! ! D21 D(9,8,15,11) -58.5292 -DE/DX = 0.0 ! ! D22 D(10,8,15,1) 178.395 -DE/DX = 0.0 ! ! D23 D(10,8,15,4) -61.3054 -DE/DX = 0.0 ! ! D24 D(10,8,15,11) 58.5449 -DE/DX = 0.0 ! ! D25 D(17,8,15,1) -60.1416 -DE/DX = 0.0 ! ! D26 D(17,8,15,4) 60.1579 -DE/DX = 0.0 ! ! D27 D(17,8,15,11) 180.0083 -DE/DX = 0.0 ! ! D28 D(9,8,17,18) 63.3726 -DE/DX = 0.0 ! ! D29 D(10,8,17,18) -63.3821 -DE/DX = 0.0 ! ! D30 D(15,8,17,18) 179.9949 -DE/DX = 0.0 ! ! D31 D(12,11,15,1) 60.2438 -DE/DX = 0.0 ! ! D32 D(12,11,15,4) -60.2473 -DE/DX = 0.0 ! ! D33 D(12,11,15,8) 179.998 -DE/DX = 0.0 ! ! D34 D(13,11,15,1) 179.9515 -DE/DX = 0.0 ! ! D35 D(13,11,15,4) 59.4604 -DE/DX = 0.0 ! ! D36 D(13,11,15,8) -60.2943 -DE/DX = 0.0 ! ! D37 D(14,11,15,1) -59.4637 -DE/DX = 0.0 ! ! D38 D(14,11,15,4) -179.9548 -DE/DX = 0.0 ! ! D39 D(14,11,15,8) 60.2905 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.636536 1.905630 1.227108 2 1 0 -1.984065 2.938907 1.198833 3 1 0 -0.547142 1.876813 1.220804 4 6 0 -1.636603 -0.234266 -0.008354 5 1 0 -2.032334 -0.741421 0.868728 6 1 0 -1.984239 -0.726424 -0.917291 7 1 0 -0.547207 -0.214443 0.013348 8 6 0 -3.660068 1.197762 -0.017641 9 1 0 -3.965793 2.251502 -0.046644 10 1 0 -3.965860 0.695771 -0.944558 11 6 0 -1.651746 1.904634 -1.242114 12 1 0 -0.561932 1.901713 -1.237054 13 1 0 -2.018767 1.381954 -2.125999 14 1 0 -2.018766 2.931443 -1.231427 15 7 0 -2.139206 1.192069 -0.007879 16 1 0 -2.032325 1.399691 2.104867 17 8 0 -4.054780 0.533278 1.133694 18 1 0 -5.019963 0.500134 1.191348 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090521 0.000000 3 H 1.089793 1.786973 0.000000 4 C 2.470936 3.412778 2.674773 0.000000 5 H 2.700366 3.695418 3.030660 1.087695 0.000000 6 H 3.412778 4.232331 3.662450 1.090521 1.786729 7 H 2.674801 3.662451 2.414809 1.089793 1.793038 8 C 2.478943 2.705620 3.418357 2.478951 2.682461 9 H 2.677221 2.439464 3.665241 3.406705 3.678826 10 H 3.406705 3.681479 4.215600 2.677103 3.015303 11 C 2.469269 2.671774 2.699424 2.469268 3.406187 12 H 2.688287 3.005292 2.458029 2.688313 3.685452 13 H 3.415211 3.671486 3.689398 2.691214 3.671143 14 H 2.691243 2.430520 3.048173 3.415211 4.230930 15 N 1.512296 2.128770 2.124430 1.512297 2.125617 16 H 1.087696 1.786732 1.793037 2.700391 2.472327 17 O 2.782082 3.174768 3.757153 2.782261 2.405277 18 H 3.663915 3.894142 4.679982 3.664116 3.251380 6 7 8 9 10 6 H 0.000000 7 H 1.786974 0.000000 8 C 2.705599 3.418360 0.000000 9 H 3.681390 4.215592 1.097578 0.000000 10 H 2.439304 3.665141 1.097579 1.796260 0.000000 11 C 2.671802 2.699384 2.456086 2.627600 2.627739 12 H 3.005380 2.458015 3.403081 3.622941 3.623062 13 H 2.430519 3.048077 2.678240 2.978379 2.378617 14 H 3.671493 3.689383 2.678209 2.378434 2.978539 15 N 2.128770 2.124427 1.520904 2.111947 2.111953 16 H 3.695418 3.030752 2.682417 3.015440 3.678729 17 O 3.174985 3.757304 1.386690 2.086483 2.086491 18 H 3.894409 4.680155 1.948756 2.389809 2.389874 11 12 13 14 15 11 C 0.000000 12 H 1.089830 0.000000 13 H 1.090482 1.784024 0.000000 14 H 1.090483 1.784023 1.789182 0.000000 15 N 1.506221 2.121853 2.130022 2.130023 0.000000 16 H 3.406184 3.685447 4.230924 3.671145 2.125611 17 O 3.646869 4.437685 3.935886 3.935778 2.325214 18 H 4.386255 5.266459 4.559558 4.559417 3.196197 16 17 18 16 H 0.000000 17 O 2.405030 0.000000 18 H 3.251107 0.967471 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 0.414612 -0.873684 1.235585 2 1 0 0.420874 -0.230476 2.116199 3 1 0 1.320469 -1.478906 1.207670 4 6 0 0.414841 -0.874008 -1.235351 5 1 0 -0.471904 -1.503900 -1.236032 6 1 0 0.421197 -0.231031 -2.116132 7 1 0 1.320730 -1.479168 -1.207139 8 6 0 -0.879695 0.841750 -0.000220 9 1 0 -0.832526 1.471104 0.897760 10 1 0 -0.832509 1.470674 -0.898500 11 6 0 1.575085 0.921837 -0.000012 12 1 0 2.482994 0.318986 0.000182 13 1 0 1.544958 1.544551 -0.894702 14 1 0 1.544762 1.544828 0.894481 15 7 0 0.385587 -0.002174 0.000001 16 1 0 -0.472171 -1.503525 1.236295 17 8 0 -1.939070 -0.053031 -0.000007 18 1 0 -2.782478 0.420956 -0.000051 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5733053 2.7357488 2.7258325 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.34189 -14.64139 -10.46952 -10.41282 -10.40388 Alpha occ. eigenvalues -- -10.40387 -1.23885 -1.17383 -0.92215 -0.91705 Alpha occ. eigenvalues -- -0.90692 -0.79692 -0.73182 -0.69966 -0.69919 Alpha occ. eigenvalues -- -0.66102 -0.63920 -0.60272 -0.58960 -0.58422 Alpha occ. eigenvalues -- -0.57461 -0.57120 -0.57099 -0.54091 -0.46628 Alpha virt. eigenvalues -- -0.11993 -0.09179 -0.06443 -0.06434 -0.05991 Alpha virt. eigenvalues -- -0.04477 -0.02453 -0.01987 -0.01404 -0.00499 Alpha virt. eigenvalues -- -0.00468 0.00335 0.01531 0.02202 0.04010 Alpha virt. eigenvalues -- 0.05268 0.06475 0.29042 0.29934 0.30277 Alpha virt. eigenvalues -- 0.32440 0.33189 0.37565 0.42041 0.42701 Alpha virt. eigenvalues -- 0.47073 0.52042 0.55409 0.55676 0.57982 Alpha virt. eigenvalues -- 0.62192 0.62455 0.63979 0.67184 0.67428 Alpha virt. eigenvalues -- 0.69162 0.70030 0.71264 0.72179 0.72899 Alpha virt. eigenvalues -- 0.73567 0.74558 0.75321 0.78065 0.78476 Alpha virt. eigenvalues -- 0.84834 0.89321 1.00389 1.04522 1.13613 Alpha virt. eigenvalues -- 1.16075 1.24946 1.28006 1.29342 1.31149 Alpha virt. eigenvalues -- 1.31228 1.41966 1.44993 1.56040 1.62150 Alpha virt. eigenvalues -- 1.62393 1.63680 1.64524 1.65711 1.67053 Alpha virt. eigenvalues -- 1.68230 1.70871 1.76667 1.79019 1.82915 Alpha virt. eigenvalues -- 1.82931 1.84636 1.86853 1.86989 1.88234 Alpha virt. eigenvalues -- 1.91256 1.91980 1.92635 1.92947 1.93538 Alpha virt. eigenvalues -- 1.97072 2.09943 2.11727 2.15814 2.21488 Alpha virt. eigenvalues -- 2.23422 2.23954 2.35182 2.37439 2.40693 Alpha virt. eigenvalues -- 2.43394 2.45104 2.46870 2.46967 2.47492 Alpha virt. eigenvalues -- 2.49903 2.50755 2.54044 2.63359 2.67344 Alpha virt. eigenvalues -- 2.68968 2.70139 2.71335 2.74375 2.74608 Alpha virt. eigenvalues -- 2.75405 2.83451 2.98217 3.04608 3.05589 Alpha virt. eigenvalues -- 3.07431 3.21436 3.22076 3.23064 3.24388 Alpha virt. eigenvalues -- 3.24899 3.28047 3.31197 3.32483 3.83871 Alpha virt. eigenvalues -- 4.00480 4.32684 4.33580 4.34326 4.34531 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.939500 0.387621 0.390353 -0.046387 -0.002388 0.003830 2 H 0.387621 0.510640 -0.024495 0.003830 0.000030 -0.000202 3 H 0.390353 -0.024495 0.505817 -0.003539 -0.000407 0.000046 4 C -0.046387 0.003830 -0.003539 4.939493 0.390757 0.387622 5 H -0.002388 0.000030 -0.000407 0.390757 0.467674 -0.021473 6 H 0.003830 -0.000202 0.000046 0.387622 -0.021473 0.510639 7 H -0.003539 0.000046 0.003268 0.390355 -0.021765 -0.024494 8 C -0.038958 -0.002213 0.003904 -0.038957 -0.005756 -0.002215 9 H -0.007940 0.004100 -0.000082 0.005102 0.000275 -0.000080 10 H 0.005102 -0.000080 -0.000135 -0.007940 -0.000193 0.004101 11 C -0.042126 -0.002980 -0.003228 -0.042126 0.003521 -0.002980 12 H -0.003015 -0.000422 0.003154 -0.003015 0.000018 -0.000422 13 H 0.004009 0.000014 0.000021 -0.003441 0.000012 0.003297 14 H -0.003441 0.003297 -0.000391 0.004009 -0.000179 0.000014 15 N 0.228402 -0.029484 -0.029384 0.228403 -0.027519 -0.029484 16 H 0.390757 -0.021472 -0.021765 -0.002388 0.002610 0.000030 17 O -0.002416 -0.000690 0.000195 -0.002413 0.010291 -0.000690 18 H 0.000177 -0.000026 0.000000 0.000177 -0.000243 -0.000026 7 8 9 10 11 12 1 C -0.003539 -0.038958 -0.007940 0.005102 -0.042126 -0.003015 2 H 0.000046 -0.002213 0.004100 -0.000080 -0.002980 -0.000422 3 H 0.003268 0.003904 -0.000082 -0.000135 -0.003228 0.003154 4 C 0.390355 -0.038957 0.005102 -0.007940 -0.042126 -0.003015 5 H -0.021765 -0.005756 0.000275 -0.000193 0.003521 0.000018 6 H -0.024494 -0.002215 -0.000080 0.004101 -0.002980 -0.000422 7 H 0.505811 0.003904 -0.000136 -0.000082 -0.003228 0.003154 8 C 0.003904 4.703091 0.385493 0.385494 -0.041646 0.003578 9 H -0.000136 0.385493 0.577871 -0.046735 -0.001167 -0.000104 10 H -0.000082 0.385494 -0.046735 0.577866 -0.001168 -0.000104 11 C -0.003228 -0.041646 -0.001167 -0.001168 4.919861 0.392236 12 H 0.003154 0.003578 -0.000104 -0.000104 0.392236 0.493767 13 H -0.000391 -0.003425 -0.000774 0.004544 0.388998 -0.022780 14 H 0.000021 -0.003426 0.004545 -0.000773 0.388998 -0.022780 15 N -0.029384 0.221569 -0.036486 -0.036487 0.240337 -0.028207 16 H -0.000407 -0.005759 -0.000192 0.000275 0.003521 0.000018 17 O 0.000195 0.251835 -0.035977 -0.035976 0.002133 -0.000078 18 H 0.000000 -0.019185 -0.002099 -0.002097 -0.000130 0.000004 13 14 15 16 17 18 1 C 0.004009 -0.003441 0.228402 0.390757 -0.002416 0.000177 2 H 0.000014 0.003297 -0.029484 -0.021472 -0.000690 -0.000026 3 H 0.000021 -0.000391 -0.029384 -0.021765 0.000195 0.000000 4 C -0.003441 0.004009 0.228403 -0.002388 -0.002413 0.000177 5 H 0.000012 -0.000179 -0.027519 0.002610 0.010291 -0.000243 6 H 0.003297 0.000014 -0.029484 0.000030 -0.000690 -0.000026 7 H -0.000391 0.000021 -0.029384 -0.000407 0.000195 0.000000 8 C -0.003425 -0.003426 0.221569 -0.005759 0.251835 -0.019185 9 H -0.000774 0.004545 -0.036486 -0.000192 -0.035977 -0.002099 10 H 0.004544 -0.000773 -0.036487 0.000275 -0.035976 -0.002097 11 C 0.388998 0.388998 0.240337 0.003521 0.002133 -0.000130 12 H -0.022780 -0.022780 -0.028207 0.000018 -0.000078 0.000004 13 H 0.502751 -0.023731 -0.028892 -0.000179 0.000007 -0.000003 14 H -0.023731 0.502749 -0.028891 0.000012 0.000007 -0.000003 15 N -0.028892 -0.028891 6.878212 -0.027518 -0.060054 0.004694 16 H -0.000179 0.000012 -0.027518 0.467664 0.010295 -0.000243 17 O 0.000007 0.000007 -0.060054 0.010295 8.082744 0.299670 18 H -0.000003 -0.000003 0.004694 -0.000243 0.299670 0.356676 Mulliken charges: 1 1 C -0.199542 2 H 0.172486 3 H 0.176669 4 C -0.199542 5 H 0.204734 6 H 0.172488 7 H 0.176672 8 C 0.202672 9 H 0.154385 10 H 0.154389 11 C -0.198828 12 H 0.184996 13 H 0.179963 14 H 0.179963 15 N -0.409828 16 H 0.204741 17 O -0.519077 18 H 0.362659 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.354354 4 C 0.354352 8 C 0.511446 11 C 0.346095 15 N -0.409828 17 O -0.156419 Electronic spatial extent (au): = 601.2264 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.8163 Y= 1.3515 Z= -0.0002 Tot= 1.5789 Quadrupole moment (field-independent basis, Debye-Ang): XX= -24.3903 YY= -30.3510 ZZ= -31.3129 XY= -3.2063 XZ= 0.0004 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.2945 YY= -1.6663 ZZ= -2.6282 XY= -3.2063 XZ= 0.0004 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -23.7937 YYY= 0.1128 ZZZ= 0.0000 XYY= -0.8880 XXY= 9.3886 XXZ= -0.0008 XZZ= 0.5614 YZZ= -1.1624 YYZ= -0.0002 XYZ= 0.0007 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -234.4865 YYYY= -186.6375 ZZZZ= -177.3333 XXXY= -21.9681 XXXZ= 0.0034 YYYX= -0.4782 YYYZ= 0.0031 ZZZX= -0.0009 ZZZY= -0.0015 XXYY= -77.1485 XXZZ= -90.6049 YYZZ= -56.1547 XXYZ= -0.0021 YYXZ= 0.0000 ZZXY= -0.5364 N-N= 2.860218365512D+02 E-N=-1.234256367381D+03 KE= 2.866390257107D+02 1\1\GINC-CX1-29-15-1\FOpt\RB3LYP\6-31G(d,p)\C4H12N1O1(1+)\SCAN-USER-1\ 20-Nov-2014\0\\# opt b3lyp/6-31g(d,p) geom=connectivity integral=grid= ultrafine\\N(ch3)3(ch2oh)+ opt\\1,1\C,-1.6365361429,1.90563019,1.22710 84772\H,-1.9840649979,2.9389065855,1.198832855\H,-0.5471421865,1.87681 28638,1.2208041838\C,-1.6366033408,-0.2342660348,-0.0083540733\H,-2.03 23337908,-0.7414214131,0.8687276217\H,-1.9842389182,-0.7264239065,-0.9 172910397\H,-0.5472066014,-0.2144425485,0.0133475439\C,-3.6600680674,1 .1977619924,-0.0176405323\H,-3.9657933258,2.2515023833,-0.0466438704\H ,-3.9658598923,0.695771196,-0.9445577547\C,-1.6517460119,1.9046340838, -1.2421137546\H,-0.5619320498,1.9017131811,-1.2370540212\H,-2.01876706 31,1.3819536387,-2.1259986864\H,-2.0187655993,2.9314425293,-1.23142749 97\N,-2.1392060997,1.1920694719,-0.0078786827\H,-2.0323253006,1.399690 8127,2.1048668745\O,-4.054780224,0.5332779747,1.1336943662\H,-5.019962 5476,0.5001341596,1.1913475928\\Version=ES64L-G09RevD.01\State=1-A\HF= -289.393219\RMSD=6.274e-09\RMSF=4.829e-06\Dipole=-0.0232503,0.3103294, -0.5375949\Quadrupole=4.045659,-1.9885379,-2.0571211,0.5415727,-0.9394 781,0.0596829\PG=C01 [X(C4H12N1O1)]\\@ SCIENCE AND PEACE WILL TRIUMPH OVER IGNORANCE AND WAR -- PASTEUR Job cpu time: 0 days 0 hours 17 minutes 20.7 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 20 11:46:35 2014.