Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/86661/Gau-11025.inp" -scrdir="/home/scan-user-1/run/86661/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 11026. 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 27-Jan-2014 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.6367265.cx1b/rwf ---------------------------------------------------------------------- # opt=tight b3lyp/6-31g(d,p) nosymm geom=connectivity int=ultrafine sc f=conver=9 ---------------------------------------------------------------------- 1/7=10,14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,15=1,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,6=9,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/30=1/1,2,3,16; 1/7=10,14=-1,18=20,19=15,26=4/3(2); 2/9=110,15=1/2; 99//99; 2/9=110,15=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; 4/5=5,16=3,69=1/1; 5/5=2,6=9,38=5/2; 7/30=1/1,2,3,16; 1/7=10,14=-1,18=20,19=15,26=4/3(-5); 2/9=110,15=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----------------------------- N(CH3)3(CH2OH) + Optimisation ----------------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C -4.1041 1.49575 0. H -4.46076 2.50456 0.00002 H -4.46078 0.99136 -0.87366 H -4.46078 0.99133 0.87364 C -2.05079 0.04379 0. H -0.98079 0.04378 0. H -2.40746 -0.4606 0.87365 C -2.05076 2.22168 1.2574 H -0.98076 2.2215 1.2575 H -2.40726 3.23055 1.25731 H -2.40759 1.7174 2.13106 C -2.05076 2.22168 -1.2574 H -0.98076 2.22336 -1.25643 H -2.40584 1.71616 -2.13105 H -2.40901 3.22993 -1.25838 N -2.5641 1.49573 0. O -2.52746 -0.63031 -1.16759 H -2.20771 -1.53549 -1.168 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.07 estimate D2E/DX2 ! ! R4 R(1,16) 1.54 estimate D2E/DX2 ! ! R5 R(5,6) 1.07 estimate D2E/DX2 ! ! R6 R(5,7) 1.07 estimate D2E/DX2 ! ! R7 R(5,16) 1.54 estimate D2E/DX2 ! ! R8 R(5,17) 1.43 estimate D2E/DX2 ! ! R9 R(8,9) 1.07 estimate D2E/DX2 ! ! R10 R(8,10) 1.07 estimate D2E/DX2 ! ! R11 R(8,11) 1.07 estimate D2E/DX2 ! ! R12 R(8,16) 1.54 estimate D2E/DX2 ! ! R13 R(12,13) 1.07 estimate D2E/DX2 ! ! R14 R(12,14) 1.07 estimate D2E/DX2 ! ! R15 R(12,15) 1.07 estimate D2E/DX2 ! ! R16 R(12,16) 1.54 estimate D2E/DX2 ! ! R17 R(17,18) 0.96 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.4713 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,16) 109.4712 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.4712 estimate D2E/DX2 ! ! A5 A(3,1,16) 109.4712 estimate D2E/DX2 ! ! A6 A(4,1,16) 109.4712 estimate D2E/DX2 ! ! A7 A(6,5,7) 109.4712 estimate D2E/DX2 ! ! A8 A(6,5,16) 109.4712 estimate D2E/DX2 ! ! A9 A(6,5,17) 109.4713 estimate D2E/DX2 ! ! A10 A(7,5,16) 109.4712 estimate D2E/DX2 ! ! A11 A(7,5,17) 109.4712 estimate D2E/DX2 ! ! A12 A(16,5,17) 109.4712 estimate D2E/DX2 ! ! A13 A(9,8,10) 109.4713 estimate D2E/DX2 ! ! A14 A(9,8,11) 109.4712 estimate D2E/DX2 ! ! A15 A(9,8,16) 109.4712 estimate D2E/DX2 ! ! A16 A(10,8,11) 109.4712 estimate D2E/DX2 ! ! A17 A(10,8,16) 109.4712 estimate D2E/DX2 ! ! A18 A(11,8,16) 109.4712 estimate D2E/DX2 ! ! A19 A(13,12,14) 109.4713 estimate D2E/DX2 ! ! A20 A(13,12,15) 109.4712 estimate D2E/DX2 ! ! A21 A(13,12,16) 109.4712 estimate D2E/DX2 ! ! A22 A(14,12,15) 109.4712 estimate D2E/DX2 ! ! A23 A(14,12,16) 109.4712 estimate D2E/DX2 ! ! A24 A(15,12,16) 109.4712 estimate D2E/DX2 ! ! A25 A(1,16,5) 109.4712 estimate D2E/DX2 ! ! A26 A(1,16,8) 109.4712 estimate D2E/DX2 ! ! A27 A(1,16,12) 109.4712 estimate D2E/DX2 ! ! A28 A(5,16,8) 109.4712 estimate D2E/DX2 ! ! A29 A(5,16,12) 109.4712 estimate D2E/DX2 ! ! A30 A(8,16,12) 109.4713 estimate D2E/DX2 ! ! A31 A(5,17,18) 109.5 estimate D2E/DX2 ! ! D1 D(2,1,16,5) 179.9989 estimate D2E/DX2 ! ! D2 D(2,1,16,8) 59.9989 estimate D2E/DX2 ! ! D3 D(2,1,16,12) -60.0011 estimate D2E/DX2 ! ! D4 D(3,1,16,5) -60.0011 estimate D2E/DX2 ! ! D5 D(3,1,16,8) 179.9989 estimate D2E/DX2 ! ! D6 D(3,1,16,12) 59.9989 estimate D2E/DX2 ! ! D7 D(4,1,16,5) 59.9989 estimate D2E/DX2 ! ! D8 D(4,1,16,8) -60.0011 estimate D2E/DX2 ! ! D9 D(4,1,16,12) 179.9989 estimate D2E/DX2 ! ! D10 D(6,5,16,1) 179.9999 estimate D2E/DX2 ! ! D11 D(6,5,16,8) -60.0001 estimate D2E/DX2 ! ! D12 D(6,5,16,12) 59.9999 estimate D2E/DX2 ! ! D13 D(7,5,16,1) -60.0001 estimate D2E/DX2 ! ! D14 D(7,5,16,8) 59.9999 estimate D2E/DX2 ! ! D15 D(7,5,16,12) 179.9999 estimate D2E/DX2 ! ! D16 D(17,5,16,1) 59.9999 estimate D2E/DX2 ! ! D17 D(17,5,16,8) 179.9998 estimate D2E/DX2 ! ! D18 D(17,5,16,12) -60.0001 estimate D2E/DX2 ! ! D19 D(6,5,17,18) 60.0005 estimate D2E/DX2 ! ! D20 D(7,5,17,18) -59.9995 estimate D2E/DX2 ! ! D21 D(16,5,17,18) -179.9995 estimate D2E/DX2 ! ! D22 D(9,8,16,1) 179.9889 estimate D2E/DX2 ! ! D23 D(9,8,16,5) 59.9889 estimate D2E/DX2 ! ! D24 D(9,8,16,12) -60.0111 estimate D2E/DX2 ! ! D25 D(10,8,16,1) -60.0111 estimate D2E/DX2 ! ! D26 D(10,8,16,5) 179.9889 estimate D2E/DX2 ! ! D27 D(10,8,16,12) 59.9889 estimate D2E/DX2 ! ! D28 D(11,8,16,1) 59.9889 estimate D2E/DX2 ! ! D29 D(11,8,16,5) -60.0111 estimate D2E/DX2 ! ! D30 D(11,8,16,12) 179.9889 estimate D2E/DX2 ! ! D31 D(13,12,16,1) 179.8889 estimate D2E/DX2 ! ! D32 D(13,12,16,5) -60.1111 estimate D2E/DX2 ! ! D33 D(13,12,16,8) 59.8889 estimate D2E/DX2 ! ! D34 D(14,12,16,1) -60.1111 estimate D2E/DX2 ! ! D35 D(14,12,16,5) 59.8889 estimate D2E/DX2 ! ! D36 D(14,12,16,8) 179.8889 estimate D2E/DX2 ! ! D37 D(15,12,16,1) 59.8889 estimate D2E/DX2 ! ! D38 D(15,12,16,5) 179.8889 estimate D2E/DX2 ! ! D39 D(15,12,16,8) -60.1111 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 -4.104103 1.495745 0.000000 2 1 0 -4.460756 2.504556 0.000020 3 1 0 -4.460775 0.991364 -0.873661 4 1 0 -4.460776 0.991330 0.873642 5 6 0 -2.050787 0.043794 0.000000 6 1 0 -0.980787 0.043782 -0.000002 7 1 0 -2.407458 -0.460604 0.873653 8 6 0 -2.050760 2.221683 1.257405 9 1 0 -0.980760 2.221500 1.257502 10 1 0 -2.407255 3.230549 1.257307 11 1 0 -2.407593 1.717397 2.131056 12 6 0 -2.050760 2.221683 -1.257405 13 1 0 -0.980762 2.223364 -1.256427 14 1 0 -2.405835 1.716156 -2.131055 15 1 0 -2.409011 3.229927 -1.258384 16 7 0 -2.564103 1.495726 0.000000 17 8 0 -2.527465 -0.630309 -1.167588 18 1 0 -2.207709 -1.535492 -1.168003 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.747303 0.000000 4 H 1.070000 1.747303 1.747303 0.000000 5 C 2.514810 3.444314 2.732986 2.732969 0.000000 6 H 3.444314 4.262112 3.710998 3.710987 1.070000 7 H 2.732979 3.710989 3.062258 2.514802 1.070000 8 C 2.514809 2.732968 3.444314 2.732987 2.514809 9 H 3.444314 3.711032 4.262112 3.710953 2.732887 10 H 2.733067 2.514897 3.711054 3.062392 3.444314 11 H 2.732888 3.062094 3.710931 2.514722 2.733067 12 C 2.514809 2.732986 2.732968 3.444314 2.514809 13 H 3.444313 3.710537 3.711445 4.262111 2.733877 14 H 2.733878 3.063618 2.515778 3.711651 2.732077 15 H 2.732078 2.513842 3.060868 3.710335 3.444313 16 N 1.540000 2.148263 2.148263 2.148263 1.540000 17 O 2.892950 3.863716 2.540454 3.245616 1.430000 18 H 3.761507 4.771004 3.398226 3.953410 1.970533 6 7 8 9 10 6 H 0.000000 7 H 1.747303 0.000000 8 C 2.732978 2.732976 0.000000 9 H 2.514712 3.062105 1.070000 0.000000 10 H 3.710947 3.711038 1.070000 1.747303 0.000000 11 H 3.062380 2.514906 1.070000 1.747303 1.747303 12 C 2.732976 3.444314 2.514810 2.733068 2.732888 13 H 2.515787 3.711655 2.732078 2.513930 3.060746 14 H 3.060879 3.710330 3.444314 3.710597 3.711386 15 H 3.711451 4.262112 2.733879 3.063741 2.515692 16 N 2.148263 2.148263 1.540000 2.148263 2.148263 17 O 2.051796 2.051796 3.773817 4.050454 4.560789 18 H 2.315960 2.315953 4.474773 4.637183 5.351364 11 12 13 14 15 11 H 0.000000 12 C 3.444315 0.000000 13 H 3.710376 1.070000 0.000000 14 H 4.262112 1.070000 1.747303 0.000000 15 H 3.711611 1.070000 1.747303 1.747303 0.000000 16 N 2.148263 1.540000 2.148263 2.148263 2.148263 17 O 4.050574 2.892952 3.247096 2.539480 3.863120 18 H 4.637352 3.761514 3.955024 3.397048 4.770525 16 17 18 16 N 0.000000 17 O 2.425826 0.000000 18 H 3.267955 0.960000 0.000000 Symmetry turned off by external request. Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4596150 2.5857898 2.5828415 Standard basis: 6-31G(d,p) (6D, 7F) 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 281.5057365905 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 off. 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=65943061. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -289.384003403 A.U. after 14 cycles NFock= 14 Conv=0.88D-09 -V/T= 2.0094 ********************************************************************** Population analysis using the SCF density. ********************************************************************** 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 -0.63816 -0.60668 -0.59313 -0.58412 Alpha occ. eigenvalues -- -0.57958 -0.57487 -0.57329 -0.53258 -0.45762 Alpha virt. eigenvalues -- -0.12098 -0.09479 -0.06928 -0.06330 -0.06109 Alpha virt. eigenvalues -- -0.05008 -0.02562 -0.02365 -0.01292 -0.00342 Alpha virt. eigenvalues -- -0.00128 0.00270 0.01402 0.02523 0.04431 Alpha virt. eigenvalues -- 0.05310 0.05391 0.28685 0.28892 0.29292 Alpha virt. eigenvalues -- 0.31551 0.31578 0.36509 0.43629 0.43750 Alpha virt. eigenvalues -- 0.47379 0.51784 0.55327 0.55723 0.59083 Alpha virt. eigenvalues -- 0.62620 0.63402 0.64694 0.67523 0.68108 Alpha virt. eigenvalues -- 0.69588 0.70717 0.71895 0.73460 0.74328 Alpha virt. eigenvalues -- 0.74849 0.75641 0.76538 0.79395 0.79995 Alpha virt. eigenvalues -- 0.84982 0.89120 1.00379 1.05660 1.11721 Alpha virt. eigenvalues -- 1.12914 1.25224 1.25483 1.26950 1.29304 Alpha virt. eigenvalues -- 1.29895 1.41815 1.44021 1.52725 1.58825 Alpha virt. eigenvalues -- 1.59202 1.61006 1.61679 1.63856 1.65173 Alpha virt. eigenvalues -- 1.65224 1.68042 1.77727 1.78218 1.84205 Alpha virt. eigenvalues -- 1.84654 1.85597 1.88285 1.89765 1.90054 Alpha virt. eigenvalues -- 1.91458 1.94693 1.95104 1.96421 1.96973 Alpha virt. eigenvalues -- 1.97004 2.11831 2.13790 2.16524 2.21135 Alpha virt. eigenvalues -- 2.23022 2.23882 2.35694 2.36345 2.40249 Alpha virt. eigenvalues -- 2.43456 2.44837 2.49771 2.49824 2.50968 Alpha virt. eigenvalues -- 2.52381 2.52857 2.57142 2.64546 2.69197 Alpha virt. eigenvalues -- 2.71241 2.72800 2.73158 2.75886 2.76156 Alpha virt. eigenvalues -- 2.77918 2.83049 3.03151 3.09253 3.09953 Alpha virt. eigenvalues -- 3.13526 3.25703 3.26272 3.26328 3.27638 Alpha virt. eigenvalues -- 3.27640 3.29873 3.34267 3.36423 3.78916 Alpha virt. eigenvalues -- 3.94116 4.30182 4.33215 4.34231 4.34295 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.917651 0.392267 0.392747 0.390384 -0.035867 0.004406 2 H 0.392267 0.502126 -0.023612 -0.025702 0.003412 -0.000114 3 H 0.392747 -0.023612 0.466228 -0.022555 -0.004470 0.000244 4 H 0.390384 -0.025702 -0.022555 0.504180 -0.002002 -0.000074 5 C -0.035867 0.003412 -0.004470 -0.002002 4.692695 0.389496 6 H 0.004406 -0.000114 0.000244 -0.000074 0.389496 0.560744 7 H -0.006390 -0.000054 -0.000147 0.003426 0.389488 -0.045122 8 C -0.038775 -0.002700 0.003108 -0.002439 -0.035676 -0.000784 9 H 0.003565 0.000033 -0.000152 -0.000009 -0.002374 0.003464 10 H -0.002488 0.002647 0.000019 -0.000328 0.002983 -0.000079 11 H -0.002731 -0.000359 0.000001 0.002794 -0.002376 -0.000609 12 C -0.042001 -0.002695 -0.002103 0.003394 -0.035865 -0.006381 13 H 0.003394 0.000026 0.000033 -0.000172 -0.002002 0.003422 14 H -0.002109 -0.000347 0.002469 0.000032 -0.004479 -0.000150 15 H -0.002689 0.002585 -0.000350 0.000026 0.003412 -0.000054 16 N 0.228818 -0.026991 -0.025400 -0.027075 0.224826 -0.033408 17 O -0.000062 0.000150 0.008393 -0.000637 0.238642 -0.036224 18 H 0.000084 -0.000001 -0.000211 -0.000015 -0.017360 -0.002131 7 8 9 10 11 12 1 C -0.006390 -0.038775 0.003565 -0.002488 -0.002731 -0.042001 2 H -0.000054 -0.002700 0.000033 0.002647 -0.000359 -0.002695 3 H -0.000147 0.003108 -0.000152 0.000019 0.000001 -0.002103 4 H 0.003426 -0.002439 -0.000009 -0.000328 0.002794 0.003394 5 C 0.389488 -0.035676 -0.002374 0.002983 -0.002376 -0.035865 6 H -0.045122 -0.000784 0.003464 -0.000079 -0.000609 -0.006381 7 H 0.560747 -0.000779 -0.000610 -0.000079 0.003462 0.004402 8 C -0.000779 4.899906 0.391334 0.394364 0.391337 -0.038776 9 H -0.000610 0.391334 0.497765 -0.023839 -0.025056 -0.002740 10 H -0.000079 0.394364 -0.023839 0.487309 -0.023840 -0.002480 11 H 0.003462 0.391337 -0.025056 -0.023840 0.497764 0.003566 12 C 0.004402 -0.038776 -0.002740 -0.002480 0.003566 4.917711 13 H -0.000074 -0.002440 0.002798 -0.000330 -0.000009 0.390382 14 H 0.000246 0.003107 0.000001 0.000019 -0.000152 0.392731 15 H -0.000114 -0.002699 -0.000357 0.002643 0.000032 0.392274 16 N -0.033401 0.237697 -0.027029 -0.025332 -0.027031 0.228839 17 O -0.036224 0.001505 -0.000009 -0.000049 -0.000009 -0.000105 18 H -0.002131 -0.000100 -0.000002 0.000002 -0.000002 0.000086 13 14 15 16 17 18 1 C 0.003394 -0.002109 -0.002689 0.228818 -0.000062 0.000084 2 H 0.000026 -0.000347 0.002585 -0.026991 0.000150 -0.000001 3 H 0.000033 0.002469 -0.000350 -0.025400 0.008393 -0.000211 4 H -0.000172 0.000032 0.000026 -0.027075 -0.000637 -0.000015 5 C -0.002002 -0.004479 0.003412 0.224826 0.238642 -0.017360 6 H 0.003422 -0.000150 -0.000054 -0.033408 -0.036224 -0.002131 7 H -0.000074 0.000246 -0.000114 -0.033401 -0.036224 -0.002131 8 C -0.002440 0.003107 -0.002699 0.237697 0.001505 -0.000100 9 H 0.002798 0.000001 -0.000357 -0.027029 -0.000009 -0.000002 10 H -0.000330 0.000019 0.002643 -0.025332 -0.000049 0.000002 11 H -0.000009 -0.000152 0.000032 -0.027031 -0.000009 -0.000002 12 C 0.390382 0.392731 0.392274 0.228839 -0.000105 0.000086 13 H 0.504200 -0.022558 -0.025701 -0.027080 -0.000633 -0.000015 14 H -0.022558 0.466195 -0.023606 -0.025402 0.008429 -0.000212 15 H -0.025701 -0.023606 0.502104 -0.026991 0.000150 -0.000001 16 N -0.027080 -0.025402 -0.026991 6.857672 -0.045875 0.003863 17 O -0.000633 0.008429 0.000150 -0.045875 8.096826 0.298419 18 H -0.000015 -0.000212 -0.000001 0.003863 0.298419 0.361953 Mulliken charges: 1 1 C -0.200204 2 H 0.179328 3 H 0.205760 4 H 0.176771 5 C 0.197515 6 H 0.163354 7 H 0.163354 8 C -0.197191 9 H 0.183214 10 H 0.188856 11 H 0.183218 12 C -0.200240 13 H 0.176759 14 H 0.205786 15 H 0.179336 16 N -0.430700 17 O -0.532689 18 H 0.357773 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.361654 5 C 0.524223 8 C 0.358097 12 C 0.361641 16 N -0.430700 17 O -0.174916 Electronic spatial extent (au): = 2031.0099 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -11.4691 Y= 6.0449 Z= 0.7252 Tot= 12.9849 Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.0410 YY= -15.7742 ZZ= -31.7145 XY= -16.7752 XZ= -2.5372 YZ= 1.3501 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 13.8023 YY= 1.0690 ZZ= -14.8713 XY= -16.7752 XZ= -2.5372 YZ= 1.3501 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 165.4163 YYY= -95.2836 ZZZ= 19.9057 XYY= 43.1149 XXY= 11.5263 XXZ= 14.0085 XZZ= 82.9564 YZZ= -33.9732 YYZ= 1.6960 XYZ= -1.9407 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1184.7897 YYYY= -507.3654 ZZZZ= -222.7310 XXXY= 137.1424 XXXZ= -68.6399 YYYX= 242.3184 YYYZ= -3.3418 ZZZX= -50.4053 ZZZY= -11.8021 XXYY= -239.3482 XXZZ= -286.2949 YYZZ= -114.6566 XXYZ= -3.2819 YYXZ= -5.7424 ZZXY= 92.2482 N-N= 2.815057365905D+02 E-N=-1.225375069943D+03 KE= 2.866909118262D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.018928224 -0.000915111 -0.002124287 2 1 -0.000657638 0.014935544 0.000430010 3 1 -0.000477433 -0.007850771 -0.011703417 4 1 -0.001494929 -0.007360001 0.012956504 5 6 -0.013581247 -0.011830182 -0.029014492 6 1 0.017749901 0.009543420 0.002879741 7 1 -0.008060714 0.000418610 0.018687303 8 6 -0.005790694 -0.014473895 -0.017810704 9 1 0.014650406 -0.001213804 -0.002677420 10 1 -0.006634787 0.012434598 -0.003661486 11 1 -0.006506152 -0.008685507 0.010273586 12 6 -0.007602805 -0.010297887 0.014129172 13 1 0.014545993 -0.001670983 0.003146558 14 1 -0.005683255 -0.009711072 -0.008503937 15 1 -0.006490795 0.012876272 0.003977849 16 7 -0.002636650 -0.000746541 -0.004742692 17 8 -0.003603406 0.031185519 0.012127060 18 1 0.003345983 -0.006638207 0.001630654 ------------------------------------------------------------------- Cartesian Forces: Max 0.031185519 RMS 0.010933545 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022764818 RMS 0.008137377 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=-1.96459435D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.06566497 RMS(Int)= 0.00177165 Iteration 2 RMS(Cart)= 0.00147024 RMS(Int)= 0.00114749 Iteration 3 RMS(Cart)= 0.00000233 RMS(Int)= 0.00114749 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00114749 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.01430 0.00000 0.03648 0.03648 2.05849 R2 2.02201 0.01342 0.00000 0.03423 0.03423 2.05624 R3 2.02201 0.01455 0.00000 0.03711 0.03711 2.05912 R4 2.91018 -0.01630 0.00000 -0.05346 -0.05346 2.85671 R5 2.02201 0.01775 0.00000 0.04529 0.04529 2.06729 R6 2.02201 0.01775 0.00000 0.04528 0.04528 2.06729 R7 2.91018 -0.02276 0.00000 -0.07468 -0.07468 2.83550 R8 2.70231 -0.02272 0.00000 -0.05289 -0.05289 2.64941 R9 2.02201 0.01465 0.00000 0.03738 0.03738 2.05938 R10 2.02201 0.01394 0.00000 0.03555 0.03555 2.05756 R11 2.02201 0.01465 0.00000 0.03738 0.03738 2.05939 R12 2.91018 -0.01838 0.00000 -0.06031 -0.06031 2.84987 R13 2.02201 0.01455 0.00000 0.03711 0.03711 2.05912 R14 2.02201 0.01342 0.00000 0.03423 0.03423 2.05624 R15 2.02201 0.01430 0.00000 0.03649 0.03649 2.05850 R16 2.91018 -0.01630 0.00000 -0.05348 -0.05348 2.85669 R17 1.81414 0.00737 0.00000 0.01284 0.01284 1.82697 A1 1.91063 0.00473 0.00000 0.02807 0.02778 1.93841 A2 1.91063 0.00385 0.00000 0.02076 0.02046 1.93110 A3 1.91063 -0.00452 0.00000 -0.02463 -0.02491 1.88572 A4 1.91063 0.00371 0.00000 0.01956 0.01926 1.92990 A5 1.91063 -0.00435 0.00000 -0.02388 -0.02416 1.88648 A6 1.91063 -0.00341 0.00000 -0.01988 -0.02016 1.89047 A7 1.91063 0.00225 0.00000 0.03295 0.02845 1.93908 A8 1.91063 -0.00297 0.00000 -0.04232 -0.04134 1.86929 A9 1.91063 0.01312 0.00000 0.07519 0.07067 1.98131 A10 1.91063 -0.00297 0.00000 -0.04231 -0.04133 1.86931 A11 1.91063 0.01312 0.00000 0.07519 0.07067 1.98130 A12 1.91063 -0.02256 0.00000 -0.09871 -0.09886 1.81177 A13 1.91063 0.00355 0.00000 0.01824 0.01796 1.92859 A14 1.91063 0.00310 0.00000 0.02025 0.02019 1.93082 A15 1.91063 -0.00259 0.00000 -0.01368 -0.01384 1.89679 A16 1.91063 0.00355 0.00000 0.01823 0.01794 1.92858 A17 1.91063 -0.00500 0.00000 -0.02934 -0.02961 1.88102 A18 1.91063 -0.00259 0.00000 -0.01370 -0.01386 1.89677 A19 1.91063 0.00371 0.00000 0.01959 0.01929 1.92993 A20 1.91063 0.00385 0.00000 0.02078 0.02048 1.93112 A21 1.91063 -0.00342 0.00000 -0.01989 -0.02017 1.89046 A22 1.91063 0.00473 0.00000 0.02807 0.02779 1.93842 A23 1.91063 -0.00436 0.00000 -0.02394 -0.02421 1.88642 A24 1.91063 -0.00452 0.00000 -0.02463 -0.02491 1.88573 A25 1.91063 0.00011 0.00000 -0.00297 -0.00294 1.90769 A26 1.91063 0.00094 0.00000 0.00939 0.00933 1.91996 A27 1.91063 -0.00056 0.00000 0.00087 0.00078 1.91142 A28 1.91063 -0.00154 0.00000 -0.01371 -0.01367 1.89696 A29 1.91063 0.00011 0.00000 -0.00301 -0.00298 1.90765 A30 1.91063 0.00094 0.00000 0.00943 0.00936 1.92000 A31 1.91114 -0.00343 0.00000 -0.01907 -0.01907 1.89207 D1 3.14157 -0.00040 0.00000 0.00122 0.00122 -3.14039 D2 1.04718 0.00084 0.00000 0.01407 0.01408 1.06126 D3 -1.04722 -0.00054 0.00000 -0.00375 -0.00375 -1.05096 D4 -1.04722 -0.00004 0.00000 0.00589 0.00588 -1.04134 D5 3.14157 0.00120 0.00000 0.01874 0.01874 -3.12287 D6 1.04718 -0.00019 0.00000 0.00091 0.00091 1.04809 D7 1.04718 -0.00026 0.00000 0.00305 0.00305 1.05022 D8 -1.04722 0.00098 0.00000 0.01591 0.01591 -1.03131 D9 3.14157 -0.00040 0.00000 -0.00192 -0.00192 3.13965 D10 3.14159 0.00016 0.00000 0.00438 0.00508 -3.13652 D11 -1.04720 0.00044 0.00000 0.00567 0.00639 -1.04081 D12 1.04720 0.00072 0.00000 0.00698 0.00772 1.05492 D13 -1.04720 -0.00072 0.00000 -0.00709 -0.00783 -1.05503 D14 1.04719 -0.00044 0.00000 -0.00579 -0.00651 1.04068 D15 3.14159 -0.00016 0.00000 -0.00449 -0.00518 3.13641 D16 1.04719 -0.00028 0.00000 -0.00135 -0.00138 1.04582 D17 3.14159 0.00000 0.00000 -0.00006 -0.00006 3.14153 D18 -1.04720 0.00028 0.00000 0.00125 0.00127 -1.04593 D19 1.04721 0.00941 0.00000 0.06620 0.07105 1.11826 D20 -1.04719 -0.00941 0.00000 -0.06624 -0.07109 -1.11828 D21 -3.14158 0.00000 0.00000 -0.00003 -0.00003 3.14157 D22 3.14140 0.00008 0.00000 -0.00231 -0.00242 3.13898 D23 1.04700 0.00031 0.00000 0.00396 0.00390 1.05091 D24 -1.04739 0.00054 0.00000 0.01027 0.01025 -1.03714 D25 -1.04739 -0.00023 0.00000 -0.00631 -0.00636 -1.05375 D26 3.14140 0.00000 0.00000 -0.00003 -0.00003 3.14136 D27 1.04700 0.00023 0.00000 0.00627 0.00632 1.05332 D28 1.04700 -0.00054 0.00000 -0.01035 -0.01033 1.03668 D29 -1.04739 -0.00031 0.00000 -0.00407 -0.00400 -1.05140 D30 3.14140 -0.00008 0.00000 0.00224 0.00235 -3.13944 D31 3.13965 0.00041 0.00000 0.00211 0.00211 -3.14143 D32 -1.04914 0.00027 0.00000 -0.00284 -0.00283 -1.05197 D33 1.04526 -0.00098 0.00000 -0.01570 -0.01570 1.02956 D34 -1.04914 0.00019 0.00000 -0.00073 -0.00073 -1.04986 D35 1.04526 0.00005 0.00000 -0.00568 -0.00567 1.03959 D36 3.13965 -0.00119 0.00000 -0.01854 -0.01853 3.12112 D37 1.04526 0.00054 0.00000 0.00392 0.00391 1.04917 D38 3.13965 0.00040 0.00000 -0.00103 -0.00103 3.13862 D39 -1.04914 -0.00084 0.00000 -0.01389 -0.01390 -1.06303 Item Value Threshold Converged? Maximum Force 0.022765 0.000015 NO RMS Force 0.008137 0.000010 NO Maximum Displacement 0.272784 0.000060 NO RMS Displacement 0.065804 0.000040 NO Predicted change in Energy=-1.069888D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.071069 1.469245 -0.006887 2 1 0 -4.418065 2.501722 -0.020068 3 1 0 -4.399603 0.934893 -0.896001 4 1 0 -4.413143 0.960478 0.893922 5 6 0 -2.050331 0.071976 0.016945 6 1 0 -0.957662 0.124217 0.027139 7 1 0 -2.430753 -0.396633 0.929325 8 6 0 -2.056078 2.193036 1.232234 9 1 0 -0.966416 2.188302 1.216964 10 1 0 -2.433380 3.214028 1.205120 11 1 0 -2.429969 1.671267 2.112908 12 6 0 -2.054889 2.182034 -1.241520 13 1 0 -0.965540 2.180928 -1.216375 14 1 0 -2.417965 1.633863 -2.108514 15 1 0 -2.438185 3.201656 -1.234329 16 7 0 -2.559445 1.483350 0.000452 17 8 0 -2.572862 -0.485958 -1.158343 18 1 0 -2.282101 -1.406255 -1.214912 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089307 0.000000 3 H 1.088114 1.795147 0.000000 4 H 1.089640 1.791881 1.790157 0.000000 5 C 2.456890 3.392816 2.664053 2.672340 0.000000 6 H 3.391690 4.198708 3.654634 3.659370 1.093965 7 H 2.654925 3.640223 2.996856 2.402680 1.093962 8 C 2.473759 2.691196 3.406527 2.681308 2.444557 9 H 3.413755 3.679995 4.221662 3.673123 2.663410 10 H 2.682397 2.438738 3.670858 3.015758 3.380973 11 H 2.688411 3.031793 3.670864 2.433953 2.663629 12 C 2.469285 2.679318 2.678139 3.407884 2.456847 13 H 3.407882 3.667967 3.667156 4.222418 2.673112 14 H 2.678934 3.019137 2.426033 3.667261 2.663122 15 H 2.678464 2.425750 3.016595 3.667805 3.392788 16 N 1.511708 2.119428 2.119108 2.123177 1.500482 17 O 2.719061 3.691433 2.329082 3.112973 1.402009 18 H 3.595585 4.611104 3.172774 3.819678 1.938132 6 7 8 9 10 6 H 0.000000 7 H 1.804223 0.000000 8 C 2.634157 2.634107 0.000000 9 H 2.382479 2.984780 1.089779 0.000000 10 H 3.621093 3.621180 1.088815 1.790038 0.000000 11 H 2.985211 2.382663 1.089781 1.792213 1.790029 12 C 2.654809 3.391660 2.473779 2.688671 2.682221 13 H 2.403425 3.659876 2.680504 2.433349 3.014213 14 H 2.995418 3.653976 3.406499 3.670586 3.671148 15 H 3.640588 4.198706 2.692073 3.033451 2.439485 16 N 2.100872 2.100881 1.508085 2.124758 2.112431 17 O 2.094410 2.094405 3.627525 3.921023 4.392643 18 H 2.374695 2.374697 4.358269 4.534963 5.217898 11 12 13 14 15 11 H 0.000000 12 C 3.413759 0.000000 13 H 3.672659 1.089639 0.000000 14 H 4.221605 1.088115 1.790176 0.000000 15 H 3.680510 1.089310 1.791895 1.795156 0.000000 16 N 2.124746 1.511698 2.123161 2.119058 2.119426 17 O 3.921112 2.719080 3.114343 2.328187 3.690855 18 H 4.535129 3.595574 3.821154 3.171640 4.610595 16 17 18 16 N 0.000000 17 O 2.284986 0.000000 18 H 3.147038 0.966793 0.000000 Symmetry turned off by external request. Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6029831 2.7847880 2.7805403 Standard basis: 6-31G(d,p) (6D, 7F) 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 287.3905662451 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 off. 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= -0.013860 0.001614 -0.021690 Rot= 0.999993 -0.003143 -0.001110 0.001925 Ang= -0.44 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=65943061. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -289.392211942 A.U. after 12 cycles NFock= 12 Conv=0.73D-09 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000655216 0.001224888 -0.000896655 2 1 -0.000867759 -0.000010564 0.000437969 3 1 -0.000978914 0.000482647 0.001193046 4 1 -0.001159703 0.000262233 0.000282366 5 6 -0.006437139 -0.002920550 -0.012195181 6 1 0.001720503 -0.001106506 0.000993023 7 1 0.000754359 -0.001437730 0.001578107 8 6 -0.001689931 -0.000935896 -0.003292849 9 1 0.000356621 0.000845856 0.000893938 10 1 0.000805802 0.000846722 0.001802139 11 1 0.000211710 0.000791564 0.000985631 12 6 -0.001522548 0.000455571 0.000440065 13 1 0.000488444 0.000845907 -0.000732612 14 1 0.001067816 0.001215793 -0.000062052 15 1 0.000656143 0.000533586 -0.000490526 16 7 -0.000080765 0.006512150 0.003619016 17 8 0.007135106 -0.005684554 0.008373292 18 1 -0.001114960 -0.001921117 -0.002928715 ------------------------------------------------------------------- Cartesian Forces: Max 0.012195181 RMS 0.002948298 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015144025 RMS 0.002646734 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 8.4651D-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 0.05906 Eigenvalues --- 0.05956 0.05956 0.05961 0.05964 0.05970 Eigenvalues --- 0.06310 0.10769 0.13163 0.14314 0.14432 Eigenvalues --- 0.15848 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16633 Eigenvalues --- 0.23983 0.27768 0.28519 0.28519 0.32627 Eigenvalues --- 0.36622 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.38506 0.40544 0.55363 RFO step: Lambda=-1.58632621D-03 EMin= 2.29999990D-03 Quartic linear search produced a step of -0.15362. Iteration 1 RMS(Cart)= 0.03214879 RMS(Int)= 0.00045845 Iteration 2 RMS(Cart)= 0.00052915 RMS(Int)= 0.00019035 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00019035 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05849 0.00026 -0.00560 0.00979 0.00418 2.06267 R2 2.05624 -0.00092 -0.00526 0.00656 0.00130 2.05754 R3 2.05912 0.00048 -0.00570 0.01043 0.00473 2.06385 R4 2.85671 0.00233 0.00821 -0.00688 0.00134 2.85805 R5 2.06729 0.00168 -0.00696 0.01521 0.00825 2.07554 R6 2.06729 0.00167 -0.00696 0.01519 0.00824 2.07552 R7 2.83550 0.01295 0.01147 0.01899 0.03046 2.86596 R8 2.64941 -0.00378 0.00813 -0.02103 -0.01290 2.63651 R9 2.05938 0.00034 -0.00574 0.01019 0.00445 2.06383 R10 2.05756 0.00047 -0.00546 0.01003 0.00457 2.06213 R11 2.05939 0.00034 -0.00574 0.01020 0.00446 2.06385 R12 2.84987 0.00094 0.00926 -0.01273 -0.00346 2.84640 R13 2.05912 0.00047 -0.00570 0.01042 0.00472 2.06384 R14 2.05624 -0.00092 -0.00526 0.00655 0.00129 2.05753 R15 2.05850 0.00027 -0.00561 0.00980 0.00419 2.06269 R16 2.85669 0.00233 0.00822 -0.00686 0.00136 2.85805 R17 1.82697 0.00167 -0.00197 0.00570 0.00373 1.83070 A1 1.93841 -0.00092 -0.00427 0.00445 0.00021 1.93863 A2 1.93110 -0.00120 -0.00314 -0.00348 -0.00658 1.92452 A3 1.88572 0.00069 0.00383 -0.00374 0.00013 1.88585 A4 1.92990 -0.00117 -0.00296 0.00001 -0.00292 1.92698 A5 1.88648 0.00172 0.00371 0.00358 0.00732 1.89380 A6 1.89047 0.00106 0.00310 -0.00087 0.00227 1.89274 A7 1.93908 0.00017 -0.00437 -0.01415 -0.01812 1.92096 A8 1.86929 -0.00284 0.00635 -0.01895 -0.01300 1.85630 A9 1.98131 -0.00424 -0.01086 0.00739 -0.00285 1.97846 A10 1.86931 -0.00286 0.00635 -0.01905 -0.01310 1.85621 A11 1.98130 -0.00424 -0.01086 0.00735 -0.00289 1.97841 A12 1.81177 0.01514 0.01519 0.03727 0.05234 1.86411 A13 1.92859 -0.00177 -0.00276 -0.00454 -0.00728 1.92131 A14 1.93082 -0.00109 -0.00310 -0.00002 -0.00312 1.92770 A15 1.89679 0.00111 0.00213 0.00201 0.00415 1.90094 A16 1.92858 -0.00177 -0.00276 -0.00453 -0.00727 1.92131 A17 1.88102 0.00262 0.00455 0.00543 0.01000 1.89102 A18 1.89677 0.00111 0.00213 0.00202 0.00416 1.90093 A19 1.92993 -0.00117 -0.00296 0.00002 -0.00291 1.92702 A20 1.93112 -0.00121 -0.00315 -0.00350 -0.00660 1.92452 A21 1.89046 0.00106 0.00310 -0.00085 0.00228 1.89275 A22 1.93842 -0.00092 -0.00427 0.00443 0.00020 1.93862 A23 1.88642 0.00172 0.00372 0.00358 0.00733 1.89375 A24 1.88573 0.00069 0.00383 -0.00373 0.00013 1.88586 A25 1.90769 0.00095 0.00045 0.01328 0.01362 1.92131 A26 1.91996 -0.00060 -0.00143 -0.00949 -0.01090 1.90907 A27 1.91142 -0.00014 -0.00012 0.00205 0.00168 1.91310 A28 1.89696 -0.00054 0.00210 -0.00953 -0.00733 1.88963 A29 1.90765 0.00096 0.00046 0.01339 0.01374 1.92139 A30 1.92000 -0.00061 -0.00144 -0.00947 -0.01088 1.90911 A31 1.89207 0.00599 0.00293 0.02612 0.02905 1.92111 D1 -3.14039 -0.00091 -0.00019 0.00132 0.00112 -3.13928 D2 1.06126 -0.00047 -0.00216 0.01058 0.00843 1.06969 D3 -1.05096 0.00076 0.00058 0.02700 0.02757 -1.02339 D4 -1.04134 -0.00065 -0.00090 0.00655 0.00563 -1.03571 D5 -3.12287 -0.00020 -0.00288 0.01580 0.01294 -3.10993 D6 1.04809 0.00102 -0.00014 0.03222 0.03208 1.08017 D7 1.05022 -0.00047 -0.00047 0.00810 0.00762 1.05785 D8 -1.03131 -0.00002 -0.00244 0.01736 0.01494 -1.01637 D9 3.13965 0.00120 0.00029 0.03378 0.03408 -3.10945 D10 -3.13652 0.00189 -0.00078 0.02742 0.02651 -3.11001 D11 -1.04081 0.00140 -0.00098 0.01806 0.01688 -1.02392 D12 1.05492 0.00091 -0.00119 0.00879 0.00734 1.06226 D13 -1.05503 -0.00090 0.00120 -0.00909 -0.00762 -1.06265 D14 1.04068 -0.00140 0.00100 -0.01845 -0.01725 1.02343 D15 3.13641 -0.00189 0.00080 -0.02772 -0.02679 3.10962 D16 1.04582 0.00049 0.00021 0.00912 0.00939 1.05521 D17 3.14153 0.00000 0.00001 -0.00024 -0.00023 3.14130 D18 -1.04593 -0.00050 -0.00020 -0.00951 -0.00977 -1.05570 D19 1.11826 -0.00368 -0.01092 -0.00340 -0.01519 1.10307 D20 -1.11828 0.00368 0.01092 0.00337 0.01516 -1.10312 D21 3.14157 0.00001 0.00000 0.00006 0.00006 -3.14155 D22 3.13898 0.00047 0.00037 0.00590 0.00628 -3.13792 D23 1.05091 0.00000 -0.00060 0.00118 0.00059 1.05149 D24 -1.03714 -0.00048 -0.00158 -0.00369 -0.00526 -1.04240 D25 -1.05375 0.00047 0.00098 0.00471 0.00569 -1.04805 D26 3.14136 0.00000 0.00001 -0.00001 0.00000 3.14136 D27 1.05332 -0.00048 -0.00097 -0.00488 -0.00585 1.04747 D28 1.03668 0.00048 0.00159 0.00355 0.00513 1.04181 D29 -1.05140 0.00001 0.00062 -0.00118 -0.00057 -1.05196 D30 -3.13944 -0.00047 -0.00036 -0.00605 -0.00642 3.13733 D31 -3.14143 -0.00120 -0.00032 -0.03270 -0.03303 3.10873 D32 -1.05197 0.00046 0.00044 -0.00709 -0.00664 -1.05862 D33 1.02956 0.00003 0.00241 -0.01627 -0.01387 1.01568 D34 -1.04986 -0.00101 0.00011 -0.03112 -0.03101 -1.08087 D35 1.03959 0.00065 0.00087 -0.00551 -0.00462 1.03497 D36 3.12112 0.00021 0.00285 -0.01469 -0.01185 3.10926 D37 1.04917 -0.00075 -0.00060 -0.02591 -0.02650 1.02266 D38 3.13862 0.00091 0.00016 -0.00030 -0.00012 3.13850 D39 -1.06303 0.00047 0.00213 -0.00948 -0.00735 -1.07039 Item Value Threshold Converged? Maximum Force 0.015144 0.000015 NO RMS Force 0.002647 0.000010 NO Maximum Displacement 0.140983 0.000060 NO RMS Displacement 0.031948 0.000040 NO Predicted change in Energy=-1.110927D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.079943 1.490416 -0.006609 2 1 0 -4.412897 2.529831 -0.019876 3 1 0 -4.432200 0.955192 -0.886914 4 1 0 -4.424034 0.994535 0.903600 5 6 0 -2.054041 0.055707 0.001355 6 1 0 -0.958039 0.121650 0.028937 7 1 0 -2.427685 -0.397888 0.929228 8 6 0 -2.058645 2.180296 1.220829 9 1 0 -0.966626 2.173614 1.206406 10 1 0 -2.427233 3.207350 1.211473 11 1 0 -2.431802 1.655962 2.103213 12 6 0 -2.061636 2.204178 -1.242462 13 1 0 -0.970025 2.216683 -1.211016 14 1 0 -2.409984 1.669695 -2.124770 15 1 0 -2.452203 3.223218 -1.221216 16 7 0 -2.567563 1.482646 -0.013304 17 8 0 -2.542269 -0.560563 -1.151196 18 1 0 -2.240630 -1.480370 -1.189619 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091521 0.000000 3 H 1.088801 1.797669 0.000000 4 H 1.092143 1.791665 1.790965 0.000000 5 C 2.482485 3.418470 2.693276 2.704128 0.000000 6 H 3.408969 4.211622 3.688274 3.679685 1.098330 7 H 2.677954 3.662431 3.024447 2.434113 1.098320 8 C 2.463368 2.684032 3.402532 2.664907 2.449697 9 H 3.410411 3.675247 4.228089 3.665459 2.668361 10 H 2.676385 2.432718 3.673600 2.996423 3.396544 11 H 2.682372 3.032473 3.665178 2.417757 2.668581 12 C 2.471913 2.670055 2.702952 3.413172 2.482552 13 H 3.413159 3.656535 3.699061 4.230299 2.704580 14 H 2.703241 3.030194 2.476319 3.699089 2.692965 15 H 2.669721 2.401734 3.029205 3.656499 3.418529 16 N 1.512415 2.121768 2.125623 2.127311 1.516600 17 O 2.807318 3.785455 2.437046 3.190855 1.395181 18 H 3.688923 4.708370 3.290375 3.908193 1.952631 6 7 8 9 10 6 H 0.000000 7 H 1.800084 0.000000 8 C 2.621061 2.620736 0.000000 9 H 2.365812 2.970546 1.092134 0.000000 10 H 3.616416 3.616269 1.091231 1.789415 0.000000 11 H 2.971314 2.365704 1.092142 1.794147 1.789420 12 C 2.677929 3.408956 2.463408 2.682711 2.676156 13 H 2.434500 3.679865 2.664636 2.417808 2.995552 14 H 3.023746 3.688105 3.402526 3.665235 3.673581 15 H 3.662667 4.211582 2.684428 3.033472 2.432869 16 N 2.108237 2.108161 1.506253 2.127940 2.119994 17 O 2.089955 2.089918 3.656870 3.939119 4.448888 18 H 2.386710 2.386686 4.386781 4.551442 5.270178 11 12 13 14 15 11 H 0.000000 12 C 3.410440 0.000000 13 H 3.665421 1.092136 0.000000 14 H 4.228061 1.088799 1.790984 0.000000 15 H 3.675395 1.091529 1.791667 1.797672 0.000000 16 N 2.127937 1.512415 2.127311 2.125583 2.121779 17 O 3.939081 2.807691 3.191962 2.437087 3.785500 18 H 4.551468 3.689271 3.909359 3.290303 4.708449 16 17 18 16 N 0.000000 17 O 2.338833 0.000000 18 H 3.204694 0.968766 0.000000 Symmetry turned off by external request. Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5736149 2.7203373 2.7110603 Standard basis: 6-31G(d,p) (6D, 7F) 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 285.6442310295 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 off. 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= 0.006225 -0.005391 0.007075 Rot= 0.999998 0.001724 0.000611 -0.001057 Ang= 0.24 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=65943061. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -289.393042360 A.U. after 11 cycles NFock= 11 Conv=0.78D-09 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000175347 -0.000549348 -0.000198037 2 1 -0.000295601 -0.001434817 -0.000075730 3 1 -0.000134133 0.000301088 0.000636942 4 1 -0.000185279 0.000567943 -0.001143397 5 6 -0.000540315 -0.004504385 -0.003475600 6 1 -0.000700698 -0.000180533 0.000362999 7 1 0.000616094 0.000284386 -0.000440657 8 6 0.000511751 -0.000509409 0.000543271 9 1 -0.001166203 0.000431495 0.000676308 10 1 0.000672881 -0.000905724 0.000576766 11 1 0.000740896 0.001103553 -0.000490461 12 6 0.000036874 -0.000603360 -0.000107412 13 1 -0.001139526 0.000226733 -0.000561799 14 1 0.000421868 0.000498617 0.000292179 15 1 0.000715307 -0.001075170 -0.000693444 16 7 -0.000648651 0.001619727 -0.000122368 17 8 0.001306155 0.003574878 0.004187042 18 1 -0.000386768 0.001154328 0.000033398 ------------------------------------------------------------------- Cartesian Forces: Max 0.004504385 RMS 0.001264684 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005899280 RMS 0.001053890 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= 1.28D-01 DXNew= 8.4853D-01 3.8517D-01 Trust test= 7.48D-01 RLast= 1.28D-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 0.04869 0.05054 0.05559 0.05806 Eigenvalues --- 0.05892 0.05893 0.05901 0.05951 0.05966 Eigenvalues --- 0.06339 0.10805 0.13411 0.14283 0.14466 Eigenvalues --- 0.15501 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16073 0.16402 Eigenvalues --- 0.26591 0.27775 0.28519 0.28600 0.31333 Eigenvalues --- 0.36888 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37296 Eigenvalues --- 0.38512 0.45481 0.55865 RFO step: Lambda=-2.38386769D-04 EMin= 2.28546060D-03 Quartic linear search produced a step of -0.17548. Iteration 1 RMS(Cart)= 0.01093651 RMS(Int)= 0.00005713 Iteration 2 RMS(Cart)= 0.00006739 RMS(Int)= 0.00001297 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001297 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06267 -0.00128 -0.00073 -0.00164 -0.00238 2.06030 R2 2.05754 -0.00062 -0.00023 -0.00111 -0.00134 2.05620 R3 2.06385 -0.00115 -0.00083 -0.00121 -0.00204 2.06181 R4 2.85805 0.00043 -0.00023 0.00193 0.00170 2.85975 R5 2.07554 -0.00070 -0.00145 0.00079 -0.00066 2.07489 R6 2.07552 -0.00070 -0.00145 0.00079 -0.00065 2.07487 R7 2.86596 -0.00020 -0.00534 0.00918 0.00383 2.86979 R8 2.63651 -0.00590 0.00226 -0.01517 -0.01291 2.62360 R9 2.06383 -0.00118 -0.00078 -0.00136 -0.00214 2.06170 R10 2.06213 -0.00108 -0.00080 -0.00111 -0.00191 2.06022 R11 2.06385 -0.00118 -0.00078 -0.00136 -0.00214 2.06171 R12 2.84640 0.00138 0.00061 0.00317 0.00377 2.85018 R13 2.06384 -0.00115 -0.00083 -0.00122 -0.00205 2.06179 R14 2.05753 -0.00062 -0.00023 -0.00110 -0.00133 2.05620 R15 2.06269 -0.00127 -0.00074 -0.00163 -0.00237 2.06032 R16 2.85805 0.00043 -0.00024 0.00193 0.00169 2.85974 R17 1.83070 -0.00122 -0.00065 -0.00066 -0.00131 1.82939 A1 1.93863 -0.00056 -0.00004 -0.00317 -0.00321 1.93541 A2 1.92452 -0.00062 0.00115 -0.00428 -0.00314 1.92138 A3 1.88585 0.00092 -0.00002 0.00516 0.00513 1.89098 A4 1.92698 -0.00052 0.00051 -0.00434 -0.00382 1.92316 A5 1.89380 0.00021 -0.00128 0.00298 0.00169 1.89549 A6 1.89274 0.00065 -0.00040 0.00418 0.00378 1.89652 A7 1.92096 -0.00069 0.00318 -0.00533 -0.00211 1.91886 A8 1.85630 0.00131 0.00228 0.00074 0.00307 1.85936 A9 1.97846 0.00138 0.00050 0.00273 0.00325 1.98170 A10 1.85621 0.00131 0.00230 0.00074 0.00309 1.85929 A11 1.97841 0.00139 0.00051 0.00278 0.00330 1.98171 A12 1.86411 -0.00482 -0.00918 -0.00173 -0.01088 1.85322 A13 1.92131 -0.00075 0.00128 -0.00626 -0.00499 1.91632 A14 1.92770 -0.00079 0.00055 -0.00467 -0.00413 1.92356 A15 1.90094 0.00087 -0.00073 0.00577 0.00503 1.90597 A16 1.92131 -0.00075 0.00127 -0.00625 -0.00498 1.91633 A17 1.89102 0.00062 -0.00176 0.00613 0.00437 1.89539 A18 1.90093 0.00087 -0.00073 0.00577 0.00503 1.90596 A19 1.92702 -0.00052 0.00051 -0.00435 -0.00384 1.92318 A20 1.92452 -0.00062 0.00116 -0.00428 -0.00314 1.92138 A21 1.89275 0.00065 -0.00040 0.00418 0.00377 1.89652 A22 1.93862 -0.00056 -0.00003 -0.00318 -0.00322 1.93541 A23 1.89375 0.00021 -0.00129 0.00299 0.00170 1.89545 A24 1.88586 0.00092 -0.00002 0.00517 0.00514 1.89100 A25 1.92131 -0.00058 -0.00239 -0.00508 -0.00748 1.91383 A26 1.90907 0.00039 0.00191 0.00486 0.00677 1.91584 A27 1.91310 0.00004 -0.00029 -0.00141 -0.00174 1.91135 A28 1.88963 0.00035 0.00129 0.00203 0.00334 1.89297 A29 1.92139 -0.00058 -0.00241 -0.00508 -0.00751 1.91388 A30 1.90911 0.00039 0.00191 0.00485 0.00676 1.91588 A31 1.92111 0.00003 -0.00510 0.00898 0.00388 1.92500 D1 -3.13928 0.00054 -0.00020 0.00107 0.00087 -3.13840 D2 1.06969 0.00022 -0.00148 -0.00133 -0.00280 1.06689 D3 -1.02339 -0.00052 -0.00484 -0.00939 -0.01422 -1.03761 D4 -1.03571 0.00052 -0.00099 0.00197 0.00098 -1.03473 D5 -3.10993 0.00020 -0.00227 -0.00043 -0.00269 -3.11263 D6 1.08017 -0.00054 -0.00563 -0.00849 -0.01411 1.06606 D7 1.05785 0.00040 -0.00134 0.00090 -0.00045 1.05740 D8 -1.01637 0.00008 -0.00262 -0.00150 -0.00412 -1.02050 D9 -3.10945 -0.00067 -0.00598 -0.00956 -0.01554 -3.12500 D10 -3.11001 -0.00058 -0.00465 -0.00102 -0.00566 -3.11566 D11 -1.02392 -0.00023 -0.00296 0.00314 0.00019 -1.02374 D12 1.06226 0.00012 -0.00129 0.00729 0.00600 1.06826 D13 -1.06265 -0.00012 0.00134 -0.00643 -0.00510 -1.06775 D14 1.02343 0.00023 0.00303 -0.00227 0.00075 1.02418 D15 3.10962 0.00058 0.00470 0.00188 0.00657 3.11618 D16 1.05521 -0.00035 -0.00165 -0.00370 -0.00534 1.04987 D17 3.14130 0.00000 0.00004 0.00046 0.00050 -3.14138 D18 -1.05570 0.00035 0.00172 0.00461 0.00632 -1.04938 D19 1.10307 0.00070 0.00266 -0.00136 0.00133 1.10441 D20 -1.10312 -0.00070 -0.00266 0.00131 -0.00138 -1.10450 D21 -3.14155 0.00000 -0.00001 -0.00004 -0.00005 3.14159 D22 -3.13792 -0.00022 -0.00110 -0.00124 -0.00234 -3.14026 D23 1.05149 0.00004 -0.00010 0.00086 0.00076 1.05225 D24 -1.04240 0.00030 0.00092 0.00297 0.00389 -1.03850 D25 -1.04805 -0.00026 -0.00100 -0.00187 -0.00287 -1.05093 D26 3.14136 0.00000 0.00000 0.00022 0.00022 3.14159 D27 1.04747 0.00026 0.00103 0.00233 0.00336 1.05083 D28 1.04181 -0.00030 -0.00090 -0.00248 -0.00339 1.03842 D29 -1.05196 -0.00004 0.00010 -0.00039 -0.00029 -1.05226 D30 3.13733 0.00023 0.00113 0.00172 0.00285 3.14018 D31 3.10873 0.00067 0.00580 0.00927 0.01507 3.12380 D32 -1.05862 -0.00039 0.00117 -0.00118 -0.00001 -1.05862 D33 1.01568 -0.00008 0.00243 0.00121 0.00364 1.01933 D34 -1.08087 0.00054 0.00544 0.00819 0.01363 -1.06724 D35 1.03497 -0.00052 0.00081 -0.00226 -0.00145 1.03352 D36 3.10926 -0.00020 0.00208 0.00012 0.00220 3.11146 D37 1.02266 0.00052 0.00465 0.00910 0.01374 1.03641 D38 3.13850 -0.00054 0.00002 -0.00135 -0.00133 3.13717 D39 -1.07039 -0.00022 0.00129 0.00103 0.00232 -1.06807 Item Value Threshold Converged? Maximum Force 0.005899 0.000015 NO RMS Force 0.001054 0.000010 NO Maximum Displacement 0.037380 0.000060 NO RMS Displacement 0.010947 0.000040 NO Predicted change in Energy=-1.494559D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.078906 1.484329 -0.008385 2 1 0 -4.423144 2.518757 -0.019862 3 1 0 -4.425302 0.950314 -0.890873 4 1 0 -4.427673 0.983348 0.895936 5 6 0 -2.053306 0.056355 0.003201 6 1 0 -0.957353 0.117376 0.030221 7 1 0 -2.425815 -0.401658 0.928948 8 6 0 -2.056413 2.185468 1.227283 9 1 0 -0.965458 2.182507 1.217438 10 1 0 -2.422940 3.212212 1.221449 11 1 0 -2.426792 1.665913 2.112260 12 6 0 -2.060652 2.197868 -1.244341 13 1 0 -0.969886 2.206910 -1.220989 14 1 0 -2.413038 1.660670 -2.122517 15 1 0 -2.443903 3.218502 -1.233188 16 7 0 -2.565594 1.485923 -0.008108 17 8 0 -2.547247 -0.540782 -1.148738 18 1 0 -2.254030 -1.461860 -1.201676 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090263 0.000000 3 H 1.088093 1.794068 0.000000 4 H 1.091062 1.787788 1.787115 0.000000 5 C 2.478366 3.417614 2.687917 2.700724 0.000000 6 H 3.407953 4.216734 3.683595 3.680012 1.097983 7 H 2.677359 3.663112 3.022834 2.434495 1.097974 8 C 2.471629 2.695898 3.409373 2.679134 2.455913 9 H 3.418136 3.687759 4.234831 3.678081 2.679236 10 H 2.690780 2.454088 3.686128 3.015418 3.402968 11 H 2.694363 3.042813 3.677626 2.439030 2.679235 12 C 2.471857 2.680240 2.696831 3.414473 2.478405 13 H 3.414461 3.669461 3.691600 4.234946 2.701356 14 H 2.697364 3.032821 2.463892 3.691691 2.687361 15 H 2.679689 2.424705 3.031138 3.669390 3.417659 16 N 1.513313 2.125412 2.127126 2.130074 1.518628 17 O 2.783426 3.762198 2.411837 3.168543 1.388349 18 H 3.665262 4.684769 3.260308 3.886353 1.948588 6 7 8 9 10 6 H 0.000000 7 H 1.798190 0.000000 8 C 2.630189 2.630339 0.000000 9 H 2.382082 2.982244 1.091003 0.000000 10 H 3.625601 3.625690 1.090220 1.784535 0.000000 11 H 2.981963 2.382243 1.091010 1.789712 1.784545 12 C 2.677727 3.407941 2.471658 2.694447 2.690774 13 H 2.435536 3.680569 2.678625 2.438553 3.014548 14 H 3.022425 3.683042 3.409363 3.677377 3.686392 15 H 3.663743 4.216719 2.696521 3.043790 2.454734 16 N 2.112068 2.112007 1.508250 2.132516 2.124201 17 O 2.085876 2.085876 3.649497 3.939181 4.440518 18 H 2.385986 2.386021 4.386559 4.560038 5.267544 11 12 13 14 15 11 H 0.000000 12 C 3.418158 0.000000 13 H 3.677744 1.091054 0.000000 14 H 4.234803 1.088095 1.787126 0.000000 15 H 3.688204 1.090275 1.787790 1.794073 0.000000 16 N 2.132515 1.513309 2.130067 2.127096 2.125431 17 O 3.939304 2.783185 3.169085 2.410944 3.761652 18 H 4.560152 3.665082 3.887065 3.259360 4.684318 16 17 18 16 N 0.000000 17 O 2.325706 0.000000 18 H 3.195482 0.968072 0.000000 Symmetry turned off by external request. Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5687171 2.7335944 2.7234172 Standard basis: 6-31G(d,p) (6D, 7F) 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 285.8916699273 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 off. 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= -0.000455 0.003159 0.000808 Rot= 1.000000 -0.000247 -0.000081 0.000135 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=65943061. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -289.393202754 A.U. after 11 cycles NFock= 11 Conv=0.83D-09 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000075995 0.000030240 0.000197977 2 1 0.000112500 -0.000320140 -0.000070243 3 1 0.000166000 0.000111313 0.000230752 4 1 0.000155492 0.000222427 -0.000248726 5 6 0.000099953 -0.001550801 -0.000744602 6 1 -0.000319575 0.000185865 0.000328415 7 1 0.000287322 0.000401302 -0.000042962 8 6 -0.000074072 -0.000217074 -0.000243894 9 1 -0.000364078 -0.000079234 -0.000141726 10 1 0.000031248 -0.000296323 -0.000119772 11 1 0.000041798 0.000063639 -0.000390313 12 6 0.000121921 0.000051529 0.000168448 13 1 -0.000359168 0.000035025 0.000063594 14 1 0.000078764 0.000085542 0.000284525 15 1 0.000059398 -0.000339243 -0.000029961 16 7 -0.000205715 0.001073602 0.000281858 17 8 0.000348718 0.000020733 0.000593351 18 1 -0.000256502 0.000521599 -0.000116720 ------------------------------------------------------------------- Cartesian Forces: Max 0.001550801 RMS 0.000356953 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001102575 RMS 0.000241278 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= 5.01D-02 DXNew= 8.4853D-01 1.5020D-01 Trust test= 1.07D+00 RLast= 5.01D-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 0.04841 0.05009 0.05618 0.05750 Eigenvalues --- 0.05845 0.05863 0.05873 0.05904 0.05910 Eigenvalues --- 0.06272 0.10430 0.13363 0.14292 0.14466 Eigenvalues --- 0.15239 0.15978 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16055 0.17405 Eigenvalues --- 0.24968 0.27722 0.28519 0.28877 0.33632 Eigenvalues --- 0.36917 0.37199 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37266 Eigenvalues --- 0.37734 0.43284 0.55413 RFO step: Lambda=-3.12257091D-05 EMin= 2.28014058D-03 Quartic linear search produced a step of 0.03703. Iteration 1 RMS(Cart)= 0.00780958 RMS(Int)= 0.00005117 Iteration 2 RMS(Cart)= 0.00005274 RMS(Int)= 0.00000162 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000162 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06030 -0.00034 -0.00009 -0.00091 -0.00100 2.05930 R2 2.05620 -0.00029 -0.00005 -0.00084 -0.00089 2.05531 R3 2.06181 -0.00036 -0.00008 -0.00093 -0.00100 2.06080 R4 2.85975 -0.00051 0.00006 -0.00176 -0.00169 2.85806 R5 2.07489 -0.00030 -0.00002 -0.00058 -0.00060 2.07429 R6 2.07487 -0.00030 -0.00002 -0.00058 -0.00060 2.07427 R7 2.86979 0.00045 0.00014 0.00293 0.00307 2.87286 R8 2.62360 -0.00066 -0.00048 -0.00276 -0.00323 2.62037 R9 2.06170 -0.00036 -0.00008 -0.00096 -0.00104 2.06066 R10 2.06022 -0.00029 -0.00007 -0.00073 -0.00080 2.05942 R11 2.06171 -0.00036 -0.00008 -0.00095 -0.00103 2.06068 R12 2.85018 -0.00110 0.00014 -0.00402 -0.00388 2.84630 R13 2.06179 -0.00036 -0.00008 -0.00093 -0.00100 2.06079 R14 2.05620 -0.00030 -0.00005 -0.00085 -0.00090 2.05530 R15 2.06032 -0.00034 -0.00009 -0.00091 -0.00100 2.05932 R16 2.85974 -0.00051 0.00006 -0.00175 -0.00169 2.85805 R17 1.82939 -0.00057 -0.00005 -0.00100 -0.00104 1.82835 A1 1.93541 0.00003 -0.00012 -0.00013 -0.00024 1.93517 A2 1.92138 0.00003 -0.00012 -0.00009 -0.00021 1.92117 A3 1.89098 0.00001 0.00019 0.00032 0.00051 1.89149 A4 1.92316 0.00008 -0.00014 0.00025 0.00011 1.92327 A5 1.89549 -0.00011 0.00006 -0.00042 -0.00036 1.89513 A6 1.89652 -0.00004 0.00014 0.00007 0.00021 1.89672 A7 1.91886 -0.00013 -0.00008 -0.00239 -0.00248 1.91638 A8 1.85936 -0.00007 0.00011 -0.00198 -0.00186 1.85750 A9 1.98170 0.00039 0.00012 0.00345 0.00357 1.98527 A10 1.85929 -0.00007 0.00011 -0.00202 -0.00191 1.85739 A11 1.98171 0.00038 0.00012 0.00338 0.00350 1.98521 A12 1.85322 -0.00057 -0.00040 -0.00112 -0.00152 1.85170 A13 1.91632 0.00016 -0.00018 0.00056 0.00038 1.91670 A14 1.92356 0.00017 -0.00015 0.00079 0.00063 1.92420 A15 1.90597 -0.00018 0.00019 -0.00081 -0.00062 1.90535 A16 1.91633 0.00016 -0.00018 0.00056 0.00038 1.91670 A17 1.89539 -0.00014 0.00016 -0.00032 -0.00016 1.89524 A18 1.90596 -0.00018 0.00019 -0.00082 -0.00063 1.90533 A19 1.92318 0.00007 -0.00014 0.00025 0.00010 1.92328 A20 1.92138 0.00003 -0.00012 -0.00009 -0.00021 1.92117 A21 1.89652 -0.00004 0.00014 0.00007 0.00021 1.89673 A22 1.93541 0.00003 -0.00012 -0.00011 -0.00023 1.93517 A23 1.89545 -0.00010 0.00006 -0.00040 -0.00033 1.89512 A24 1.89100 0.00001 0.00019 0.00029 0.00048 1.89147 A25 1.91383 -0.00002 -0.00028 0.00004 -0.00024 1.91359 A26 1.91584 -0.00003 0.00025 -0.00039 -0.00014 1.91570 A27 1.91135 0.00006 -0.00006 0.00054 0.00048 1.91183 A28 1.89297 0.00004 0.00012 0.00009 0.00022 1.89319 A29 1.91388 -0.00002 -0.00028 0.00009 -0.00019 1.91369 A30 1.91588 -0.00003 0.00025 -0.00038 -0.00013 1.91574 A31 1.92500 0.00031 0.00014 0.00325 0.00340 1.92839 D1 -3.13840 0.00006 0.00003 0.01625 0.01628 -3.12212 D2 1.06689 0.00004 -0.00010 0.01634 0.01624 1.08313 D3 -1.03761 0.00006 -0.00053 0.01672 0.01619 -1.02142 D4 -1.03473 0.00004 0.00004 0.01604 0.01608 -1.01865 D5 -3.11263 0.00002 -0.00010 0.01614 0.01604 -3.09659 D6 1.06606 0.00004 -0.00052 0.01651 0.01599 1.08205 D7 1.05740 0.00004 -0.00002 0.01614 0.01612 1.07352 D8 -1.02050 0.00002 -0.00015 0.01624 0.01608 -1.00441 D9 -3.12500 0.00004 -0.00058 0.01661 0.01603 -3.10896 D10 -3.11566 0.00014 -0.00021 0.00194 0.00173 -3.11393 D11 -1.02374 0.00011 0.00001 0.00155 0.00156 -1.02218 D12 1.06826 0.00009 0.00022 0.00120 0.00142 1.06968 D13 -1.06775 -0.00009 -0.00019 -0.00276 -0.00295 -1.07069 D14 1.02418 -0.00011 0.00003 -0.00315 -0.00312 1.02106 D15 3.11618 -0.00014 0.00024 -0.00351 -0.00327 3.11292 D16 1.04987 0.00002 -0.00020 -0.00046 -0.00066 1.04921 D17 -3.14138 0.00000 0.00002 -0.00085 -0.00083 3.14097 D18 -1.04938 -0.00003 0.00023 -0.00121 -0.00098 -1.05036 D19 1.10441 0.00024 0.00005 0.00129 0.00135 1.10575 D20 -1.10450 -0.00024 -0.00005 -0.00129 -0.00134 -1.10584 D21 3.14159 0.00000 0.00000 0.00005 0.00005 -3.14155 D22 -3.14026 -0.00002 -0.00009 -0.00013 -0.00022 -3.14048 D23 1.05225 0.00000 0.00003 -0.00001 0.00002 1.05227 D24 -1.03850 0.00002 0.00014 0.00006 0.00020 -1.03830 D25 -1.05093 -0.00002 -0.00011 -0.00011 -0.00022 -1.05114 D26 3.14159 0.00000 0.00001 0.00001 0.00002 -3.14158 D27 1.05083 0.00002 0.00012 0.00008 0.00020 1.05104 D28 1.03842 -0.00002 -0.00013 -0.00010 -0.00023 1.03819 D29 -1.05226 0.00000 -0.00001 0.00002 0.00001 -1.05224 D30 3.14018 0.00002 0.00011 0.00009 0.00019 3.14037 D31 3.12380 -0.00004 0.00056 -0.01519 -0.01464 3.10917 D32 -1.05862 -0.00004 0.00000 -0.01475 -0.01475 -1.07337 D33 1.01933 -0.00002 0.00013 -0.01482 -0.01468 1.00464 D34 -1.06724 -0.00003 0.00050 -0.01509 -0.01458 -1.08183 D35 1.03352 -0.00003 -0.00005 -0.01465 -0.01470 1.01882 D36 3.11146 -0.00001 0.00008 -0.01471 -0.01463 3.09683 D37 1.03641 -0.00005 0.00051 -0.01529 -0.01478 1.02163 D38 3.13717 -0.00005 -0.00005 -0.01485 -0.01490 3.12227 D39 -1.06807 -0.00003 0.00009 -0.01491 -0.01483 -1.08290 Item Value Threshold Converged? Maximum Force 0.001103 0.000015 NO RMS Force 0.000241 0.000010 NO Maximum Displacement 0.028047 0.000060 NO RMS Displacement 0.007809 0.000040 NO Predicted change in Energy=-1.580093D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.077780 1.485300 -0.007227 2 1 0 -4.421899 2.518930 -0.033982 3 1 0 -4.424351 0.938666 -0.881299 4 1 0 -4.426373 0.998190 0.904070 5 6 0 -2.053547 0.054697 0.001439 6 1 0 -0.958013 0.116916 0.029801 7 1 0 -2.424187 -0.401423 0.928492 8 6 0 -2.056105 2.182967 1.226688 9 1 0 -0.965710 2.179046 1.215939 10 1 0 -2.421968 3.209504 1.222064 11 1 0 -2.426684 1.662367 2.110294 12 6 0 -2.060332 2.198869 -1.242390 13 1 0 -0.970448 2.220367 -1.211897 14 1 0 -2.400735 1.654601 -2.120351 15 1 0 -2.454768 3.214719 -1.238118 16 7 0 -2.565363 1.486174 -0.007720 17 8 0 -2.549567 -0.538268 -1.149699 18 1 0 -2.259625 -1.459475 -1.208046 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089735 0.000000 3 H 1.087623 1.793094 0.000000 4 H 1.090530 1.786788 1.786362 0.000000 5 C 2.478754 3.418010 2.679803 2.708363 0.000000 6 H 3.406875 4.215714 3.677075 3.683818 1.097666 7 H 2.677623 3.666833 3.011949 2.443002 1.097655 8 C 2.469100 2.701692 3.405949 2.669448 2.455764 9 H 3.415025 3.690943 4.230739 3.669860 2.677920 10 H 2.688075 2.460541 3.686513 3.001445 3.402714 11 H 2.690978 3.051638 3.669339 2.427934 2.677891 12 C 2.470810 2.672019 2.703162 3.412780 2.478836 13 H 3.412780 3.659117 3.698852 4.232547 2.708397 14 H 2.703042 3.030693 2.478474 3.698812 2.679967 15 H 2.672106 2.409081 3.031006 3.659126 3.418072 16 N 1.512418 2.124617 2.125734 2.129049 1.520252 17 O 2.781278 3.754585 2.401705 3.178219 1.386637 18 H 3.663244 4.677773 3.247135 3.898198 1.948856 6 7 8 9 10 6 H 0.000000 7 H 1.796104 0.000000 8 C 2.628101 2.627447 0.000000 9 H 2.378941 2.978019 1.090455 0.000000 10 H 3.623362 3.622841 1.089796 1.783976 0.000000 11 H 2.978903 2.378211 1.090464 1.789210 1.783986 12 C 2.677331 3.406851 2.469133 2.691090 2.688065 13 H 2.442637 3.683532 2.669597 2.428192 3.001578 14 H 3.011491 3.677394 3.405967 3.669491 3.686449 15 H 3.666644 4.215639 2.701613 3.051607 2.460405 16 N 2.111836 2.111740 1.506197 2.129859 2.121979 17 O 2.086512 2.086463 3.646347 3.935561 4.437041 18 H 2.389868 2.389843 4.385970 4.559468 5.266037 11 12 13 14 15 11 H 0.000000 12 C 3.415045 0.000000 13 H 3.670006 1.090523 0.000000 14 H 4.230731 1.087620 1.786365 0.000000 15 H 3.690859 1.089748 1.786793 1.793104 0.000000 16 N 2.129849 1.512415 2.129046 2.125718 2.124612 17 O 3.935156 2.782060 3.179238 2.402705 3.755226 18 H 4.559077 3.663929 3.899132 3.248028 4.678363 16 17 18 16 N 0.000000 17 O 2.324378 0.000000 18 H 3.195482 0.967519 0.000000 Symmetry turned off by external request. Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5735210 2.7364179 2.7265258 Standard basis: 6-31G(d,p) (6D, 7F) 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 286.0426446371 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 off. 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= -0.001135 -0.002033 -0.002502 Rot= 1.000000 -0.000312 -0.000116 0.000219 Ang= -0.05 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=65943061. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -289.393215908 A.U. after 10 cycles NFock= 10 Conv=0.84D-09 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000024527 -0.000092008 0.000068723 2 1 0.000013190 0.000016387 0.000007529 3 1 0.000013495 0.000038232 -0.000086636 4 1 0.000043769 -0.000018581 0.000014787 5 6 0.000111032 -0.000234572 0.000067459 6 1 -0.000045467 0.000033428 -0.000019995 7 1 -0.000017856 0.000040085 -0.000036694 8 6 0.000018711 -0.000032895 0.000009472 9 1 0.000009907 0.000005666 0.000014047 10 1 -0.000015644 0.000019015 -0.000014990 11 1 0.000007745 0.000006280 0.000014115 12 6 0.000104069 -0.000052541 -0.000003094 13 1 0.000007005 -0.000030957 0.000036823 14 1 -0.000094542 -0.000005301 -0.000026937 15 1 -0.000006047 0.000007305 0.000014629 16 7 -0.000133972 0.000402438 0.000014157 17 8 0.000020311 -0.000148583 -0.000079049 18 1 -0.000011180 0.000046602 0.000005655 ------------------------------------------------------------------- Cartesian Forces: Max 0.000402438 RMS 0.000079906 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000267129 RMS 0.000045479 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= -1.32D-05 DEPred=-1.58D-05 R= 8.32D-01 TightC=F SS= 1.41D+00 RLast= 6.66D-02 DXNew= 8.4853D-01 1.9983D-01 Trust test= 8.32D-01 RLast= 6.66D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00230 0.00230 0.00230 0.00293 0.01295 Eigenvalues --- 0.04652 0.04842 0.04860 0.05627 0.05750 Eigenvalues --- 0.05849 0.05874 0.05876 0.05900 0.05906 Eigenvalues --- 0.06248 0.10014 0.13353 0.14296 0.14426 Eigenvalues --- 0.15197 0.15974 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16027 0.16205 0.17477 Eigenvalues --- 0.23486 0.27483 0.28519 0.28881 0.34376 Eigenvalues --- 0.36724 0.37214 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37235 0.37300 Eigenvalues --- 0.37554 0.44361 0.55265 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-4.52630063D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.85680 0.14320 Iteration 1 RMS(Cart)= 0.00328113 RMS(Int)= 0.00000899 Iteration 2 RMS(Cart)= 0.00000933 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 2.05930 0.00001 0.00014 -0.00019 -0.00005 2.05925 R2 2.05531 0.00005 0.00013 -0.00007 0.00006 2.05537 R3 2.06080 0.00001 0.00014 -0.00020 -0.00005 2.06075 R4 2.85806 -0.00005 0.00024 -0.00052 -0.00028 2.85778 R5 2.07429 -0.00004 0.00009 -0.00020 -0.00012 2.07417 R6 2.07427 -0.00004 0.00009 -0.00020 -0.00011 2.07416 R7 2.87286 0.00027 -0.00044 0.00142 0.00098 2.87384 R8 2.62037 0.00010 0.00046 -0.00071 -0.00025 2.62012 R9 2.06066 0.00001 0.00015 -0.00020 -0.00005 2.06061 R10 2.05942 0.00002 0.00011 -0.00011 0.00000 2.05942 R11 2.06068 0.00001 0.00015 -0.00021 -0.00006 2.06062 R12 2.84630 0.00002 0.00056 -0.00074 -0.00019 2.84611 R13 2.06079 0.00001 0.00014 -0.00020 -0.00005 2.06074 R14 2.05530 0.00005 0.00013 -0.00005 0.00008 2.05538 R15 2.05932 0.00001 0.00014 -0.00020 -0.00005 2.05927 R16 2.85805 -0.00005 0.00024 -0.00054 -0.00030 2.85775 R17 1.82835 -0.00005 0.00015 -0.00031 -0.00016 1.82819 A1 1.93517 0.00000 0.00003 -0.00019 -0.00015 1.93502 A2 1.92117 0.00003 0.00003 0.00012 0.00015 1.92132 A3 1.89149 -0.00002 -0.00007 0.00001 -0.00007 1.89142 A4 1.92327 0.00006 -0.00002 0.00044 0.00043 1.92369 A5 1.89513 -0.00003 0.00005 -0.00025 -0.00020 1.89493 A6 1.89672 -0.00005 -0.00003 -0.00015 -0.00018 1.89654 A7 1.91638 0.00004 0.00036 -0.00035 0.00001 1.91639 A8 1.85750 -0.00008 0.00027 -0.00081 -0.00054 1.85696 A9 1.98527 -0.00004 -0.00051 0.00073 0.00022 1.98549 A10 1.85739 -0.00007 0.00027 -0.00072 -0.00044 1.85694 A11 1.98521 -0.00003 -0.00050 0.00087 0.00037 1.98558 A12 1.85170 0.00017 0.00022 0.00005 0.00026 1.85197 A13 1.91670 0.00000 -0.00005 0.00000 -0.00005 1.91665 A14 1.92420 -0.00002 -0.00009 0.00006 -0.00004 1.92416 A15 1.90535 0.00002 0.00009 0.00007 0.00016 1.90551 A16 1.91670 0.00000 -0.00005 0.00001 -0.00005 1.91666 A17 1.89524 -0.00004 0.00002 -0.00022 -0.00020 1.89503 A18 1.90533 0.00003 0.00009 0.00008 0.00017 1.90550 A19 1.92328 0.00006 -0.00001 0.00043 0.00041 1.92370 A20 1.92117 0.00003 0.00003 0.00012 0.00015 1.92133 A21 1.89673 -0.00005 -0.00003 -0.00014 -0.00017 1.89656 A22 1.93517 0.00000 0.00003 -0.00020 -0.00016 1.93501 A23 1.89512 -0.00003 0.00005 -0.00027 -0.00022 1.89490 A24 1.89147 -0.00001 -0.00007 0.00003 -0.00004 1.89144 A25 1.91359 -0.00001 0.00003 -0.00037 -0.00034 1.91325 A26 1.91570 0.00000 0.00002 0.00025 0.00027 1.91597 A27 1.91183 0.00003 -0.00007 0.00036 0.00029 1.91212 A28 1.89319 0.00000 -0.00003 -0.00002 -0.00005 1.89313 A29 1.91369 -0.00002 0.00003 -0.00047 -0.00044 1.91325 A30 1.91574 0.00001 0.00002 0.00025 0.00027 1.91601 A31 1.92839 -0.00001 -0.00049 0.00068 0.00019 1.92859 D1 -3.12212 -0.00001 -0.00233 -0.00399 -0.00632 -3.12845 D2 1.08313 0.00000 -0.00233 -0.00389 -0.00621 1.07691 D3 -1.02142 -0.00003 -0.00232 -0.00458 -0.00689 -1.02832 D4 -1.01865 -0.00003 -0.00230 -0.00436 -0.00666 -1.02531 D5 -3.09659 -0.00003 -0.00230 -0.00425 -0.00655 -3.10314 D6 1.08205 -0.00005 -0.00229 -0.00494 -0.00723 1.07482 D7 1.07352 -0.00001 -0.00231 -0.00405 -0.00636 1.06716 D8 -1.00441 0.00000 -0.00230 -0.00395 -0.00625 -1.01067 D9 -3.10896 -0.00003 -0.00230 -0.00464 -0.00693 -3.11590 D10 -3.11393 0.00002 -0.00025 0.00201 0.00177 -3.11217 D11 -1.02218 0.00001 -0.00022 0.00208 0.00186 -1.02032 D12 1.06968 0.00001 -0.00020 0.00209 0.00189 1.07157 D13 -1.07069 0.00000 0.00042 0.00088 0.00130 -1.06939 D14 1.02106 -0.00001 0.00045 0.00095 0.00140 1.02245 D15 3.11292 -0.00001 0.00047 0.00096 0.00143 3.11435 D16 1.04921 0.00001 0.00009 0.00155 0.00165 1.05086 D17 3.14097 0.00001 0.00012 0.00162 0.00174 -3.14048 D18 -1.05036 0.00001 0.00014 0.00163 0.00177 -1.04859 D19 1.10575 0.00000 -0.00019 0.00043 0.00024 1.10599 D20 -1.10584 0.00000 0.00019 -0.00049 -0.00030 -1.10614 D21 -3.14155 -0.00001 -0.00001 -0.00012 -0.00013 3.14151 D22 -3.14048 -0.00001 0.00003 -0.00023 -0.00020 -3.14068 D23 1.05227 0.00000 0.00000 0.00009 0.00009 1.05236 D24 -1.03830 0.00002 -0.00003 0.00053 0.00050 -1.03781 D25 -1.05114 -0.00002 0.00003 -0.00031 -0.00028 -1.05143 D26 -3.14158 0.00000 0.00000 0.00001 0.00000 -3.14157 D27 1.05104 0.00002 -0.00003 0.00044 0.00041 1.05145 D28 1.03819 -0.00002 0.00003 -0.00039 -0.00036 1.03783 D29 -1.05224 -0.00001 0.00000 -0.00007 -0.00007 -1.05232 D30 3.14037 0.00002 -0.00003 0.00036 0.00034 3.14070 D31 3.10917 0.00002 0.00210 0.00446 0.00656 3.11573 D32 -1.07337 0.00001 0.00211 0.00394 0.00605 -1.06732 D33 1.00464 0.00000 0.00210 0.00378 0.00588 1.01052 D34 -1.08183 0.00004 0.00209 0.00475 0.00684 -1.07499 D35 1.01882 0.00003 0.00211 0.00422 0.00633 1.02514 D36 3.09683 0.00003 0.00210 0.00406 0.00616 3.10299 D37 1.02163 0.00002 0.00212 0.00437 0.00649 1.02812 D38 3.12227 0.00001 0.00213 0.00385 0.00598 3.12825 D39 -1.08290 0.00000 0.00212 0.00369 0.00581 -1.07709 Item Value Threshold Converged? Maximum Force 0.000267 0.000015 NO RMS Force 0.000045 0.000010 NO Maximum Displacement 0.012147 0.000060 NO RMS Displacement 0.003281 0.000040 NO Predicted change in Energy=-1.500636D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.077946 1.485023 -0.007217 2 1 0 -4.422446 2.518637 -0.027910 3 1 0 -4.424077 0.943615 -0.884748 4 1 0 -4.426134 0.992368 0.901216 5 6 0 -2.053529 0.054664 0.002131 6 1 0 -0.958146 0.117599 0.032337 7 1 0 -2.425466 -0.401041 0.928800 8 6 0 -2.056400 2.183909 1.226280 9 1 0 -0.966030 2.180237 1.215545 10 1 0 -2.422453 3.210377 1.221042 11 1 0 -2.426819 1.663853 2.110234 12 6 0 -2.060588 2.198074 -1.242833 13 1 0 -0.970557 2.213940 -1.215242 14 1 0 -2.406573 1.656542 -2.120353 15 1 0 -2.449934 3.215844 -1.236275 16 7 0 -2.565677 1.486572 -0.007693 17 8 0 -2.547464 -0.538507 -1.149639 18 1 0 -2.257216 -1.459555 -1.207616 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089710 0.000000 3 H 1.087653 1.793005 0.000000 4 H 1.090502 1.786838 1.786631 0.000000 5 C 2.478766 3.418163 2.682590 2.704977 0.000000 6 H 3.406547 4.215446 3.679133 3.680640 1.097605 7 H 2.676575 3.664389 3.015211 2.438241 1.097597 8 C 2.469130 2.698742 3.405974 2.672280 2.456060 9 H 3.415039 3.688835 4.230667 3.671806 2.678261 10 H 2.688145 2.457307 3.684977 3.006093 3.402994 11 H 2.691059 3.047104 3.671198 2.431024 2.678233 12 C 2.470815 2.675290 2.699625 3.412695 2.478748 13 H 3.412699 3.663077 3.694557 4.232334 2.705050 14 H 2.699676 3.030721 2.470892 3.694542 2.682460 15 H 2.675210 2.415998 3.030484 3.663070 3.418164 16 N 1.512271 2.124420 2.125483 2.128769 1.520773 17 O 2.782477 3.757655 2.405937 3.174743 1.386506 18 H 3.664226 4.680378 3.251885 3.894009 1.948804 6 7 8 9 10 6 H 0.000000 7 H 1.796013 0.000000 8 C 2.627032 2.628055 0.000000 9 H 2.377923 2.979122 1.090429 0.000000 10 H 3.622497 3.623224 1.089797 1.783924 0.000000 11 H 2.977509 2.378986 1.090433 1.789141 1.783932 12 C 2.677651 3.406542 2.469157 2.691096 2.688194 13 H 2.439519 3.681277 2.672262 2.431025 3.006055 14 H 3.016680 3.678497 3.405978 3.671190 3.685048 15 H 3.665232 4.215448 2.698876 3.047273 2.457476 16 N 2.111834 2.111814 1.506098 2.129871 2.121746 17 O 2.086498 2.086550 3.646599 3.935301 4.437329 18 H 2.390079 2.390195 4.386229 4.559271 5.266302 11 12 13 14 15 11 H 0.000000 12 C 3.415052 0.000000 13 H 3.671796 1.090495 0.000000 14 H 4.230642 1.087660 1.786634 0.000000 15 H 3.688947 1.089720 1.786844 1.793014 0.000000 16 N 2.129865 1.512257 2.128766 2.125449 2.124427 17 O 3.935952 2.781117 3.172838 2.404241 3.756617 18 H 4.559887 3.663080 3.892314 3.250454 4.679457 16 17 18 16 N 0.000000 17 O 2.324934 0.000000 18 H 3.196032 0.967437 0.000000 Symmetry turned off by external request. Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5739065 2.7361245 2.7262786 Standard basis: 6-31G(d,p) (6D, 7F) 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 286.0397177353 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 off. 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= 0.000905 0.001407 0.000991 Rot= 1.000000 0.000094 0.000061 -0.000139 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=65943061. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -289.393217113 A.U. after 8 cycles NFock= 8 Conv=0.70D-09 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000016327 -0.000037719 0.000010330 2 1 -0.000009957 0.000043613 -0.000016070 3 1 -0.000020343 -0.000009575 -0.000017313 4 1 -0.000001221 -0.000000930 0.000017431 5 6 0.000103053 -0.000013219 0.000130483 6 1 -0.000000914 -0.000004218 -0.000037138 7 1 -0.000028720 -0.000010634 -0.000021732 8 6 0.000006049 -0.000000577 0.000011774 9 1 0.000027777 -0.000001110 0.000002405 10 1 -0.000008726 0.000020559 0.000002436 11 1 -0.000006073 -0.000017507 0.000026808 12 6 0.000019159 -0.000026217 -0.000008019 13 1 0.000015699 0.000000478 0.000005199 14 1 0.000006329 0.000008452 -0.000020853 15 1 -0.000029258 0.000038129 0.000006346 16 7 -0.000038119 0.000054316 -0.000029965 17 8 -0.000067227 -0.000015297 -0.000077824 18 1 0.000016164 -0.000028543 0.000015702 ------------------------------------------------------------------- Cartesian Forces: Max 0.000130483 RMS 0.000033344 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000086477 RMS 0.000019737 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= -1.20D-06 DEPred=-1.50D-06 R= 8.03D-01 TightC=F SS= 1.41D+00 RLast= 2.78D-02 DXNew= 8.4853D-01 8.3408D-02 Trust test= 8.03D-01 RLast= 2.78D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00225 0.00230 0.00230 0.00371 0.01295 Eigenvalues --- 0.04607 0.04844 0.05008 0.05660 0.05761 Eigenvalues --- 0.05830 0.05850 0.05875 0.05902 0.05920 Eigenvalues --- 0.06359 0.10022 0.13353 0.14308 0.14466 Eigenvalues --- 0.15380 0.15894 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16008 0.16013 0.16256 0.17422 Eigenvalues --- 0.22873 0.27737 0.28526 0.28859 0.34560 Eigenvalues --- 0.36482 0.37215 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37245 0.37349 Eigenvalues --- 0.37686 0.43734 0.55430 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-7.58087564D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.78639 0.18027 0.03334 Iteration 1 RMS(Cart)= 0.00107143 RMS(Int)= 0.00000071 Iteration 2 RMS(Cart)= 0.00000086 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05925 0.00004 0.00004 0.00005 0.00010 2.05935 R2 2.05537 0.00003 0.00002 0.00005 0.00007 2.05543 R3 2.06075 0.00002 0.00004 -0.00001 0.00003 2.06078 R4 2.85778 0.00002 0.00012 -0.00007 0.00005 2.85782 R5 2.07417 0.00000 0.00004 -0.00007 -0.00002 2.07415 R6 2.07416 0.00000 0.00004 -0.00007 -0.00003 2.07413 R7 2.87384 0.00008 -0.00031 0.00049 0.00018 2.87403 R8 2.62012 0.00009 0.00016 0.00010 0.00026 2.62038 R9 2.06061 0.00003 0.00005 0.00001 0.00006 2.06067 R10 2.05942 0.00002 0.00003 0.00002 0.00005 2.05947 R11 2.06062 0.00003 0.00005 0.00002 0.00007 2.06069 R12 2.84611 0.00004 0.00017 -0.00001 0.00016 2.84627 R13 2.06074 0.00002 0.00004 -0.00001 0.00003 2.06077 R14 2.05538 0.00001 0.00001 0.00002 0.00004 2.05542 R15 2.05927 0.00005 0.00004 0.00005 0.00010 2.05937 R16 2.85775 0.00003 0.00012 -0.00004 0.00008 2.85783 R17 1.82819 0.00003 0.00007 -0.00003 0.00004 1.82823 A1 1.93502 -0.00001 0.00004 -0.00011 -0.00007 1.93495 A2 1.92132 0.00001 -0.00003 0.00008 0.00006 1.92138 A3 1.89142 -0.00001 0.00000 -0.00008 -0.00008 1.89134 A4 1.92369 0.00000 -0.00009 0.00016 0.00006 1.92376 A5 1.89493 0.00002 0.00005 0.00002 0.00008 1.89501 A6 1.89654 -0.00001 0.00003 -0.00008 -0.00005 1.89650 A7 1.91639 0.00002 0.00008 0.00022 0.00030 1.91669 A8 1.85696 0.00001 0.00018 -0.00006 0.00011 1.85708 A9 1.98549 -0.00001 -0.00017 0.00007 -0.00009 1.98540 A10 1.85694 0.00000 0.00016 -0.00017 -0.00001 1.85693 A11 1.98558 -0.00003 -0.00020 -0.00011 -0.00030 1.98528 A12 1.85197 0.00002 -0.00001 0.00002 0.00001 1.85198 A13 1.91665 0.00000 0.00000 0.00002 0.00002 1.91667 A14 1.92416 0.00000 -0.00001 -0.00001 -0.00002 1.92414 A15 1.90551 0.00000 -0.00001 0.00003 0.00001 1.90552 A16 1.91666 0.00000 0.00000 0.00002 0.00002 1.91667 A17 1.89503 0.00000 0.00005 -0.00008 -0.00003 1.89500 A18 1.90550 0.00000 -0.00002 0.00002 0.00000 1.90550 A19 1.92370 -0.00001 -0.00009 0.00013 0.00004 1.92374 A20 1.92133 0.00001 -0.00003 0.00008 0.00005 1.92138 A21 1.89656 -0.00001 0.00003 -0.00009 -0.00006 1.89650 A22 1.93501 -0.00001 0.00004 -0.00009 -0.00004 1.93497 A23 1.89490 0.00003 0.00006 0.00010 0.00016 1.89505 A24 1.89144 -0.00002 -0.00001 -0.00014 -0.00015 1.89129 A25 1.91325 0.00000 0.00008 -0.00012 -0.00004 1.91321 A26 1.91597 0.00001 -0.00005 0.00005 0.00000 1.91597 A27 1.91212 0.00000 -0.00008 0.00014 0.00006 1.91218 A28 1.89313 -0.00001 0.00000 -0.00011 -0.00011 1.89303 A29 1.91325 0.00002 0.00010 0.00001 0.00011 1.91336 A30 1.91601 -0.00001 -0.00005 0.00003 -0.00002 1.91599 A31 1.92859 -0.00004 -0.00015 -0.00012 -0.00028 1.92831 D1 -3.12845 0.00000 0.00081 0.00028 0.00108 -3.12736 D2 1.07691 0.00001 0.00079 0.00045 0.00124 1.07815 D3 -1.02832 0.00001 0.00093 0.00030 0.00123 -1.02709 D4 -1.02531 -0.00001 0.00089 0.00011 0.00099 -1.02432 D5 -3.10314 0.00000 0.00086 0.00029 0.00115 -3.10199 D6 1.07482 0.00001 0.00101 0.00013 0.00114 1.07596 D7 1.06716 0.00000 0.00082 0.00027 0.00109 1.06824 D8 -1.01067 0.00001 0.00080 0.00045 0.00124 -1.00942 D9 -3.11590 0.00001 0.00095 0.00029 0.00123 -3.11466 D10 -3.11217 -0.00001 -0.00043 -0.00172 -0.00216 -3.11432 D11 -1.02032 -0.00001 -0.00045 -0.00180 -0.00225 -1.02257 D12 1.07157 -0.00002 -0.00045 -0.00182 -0.00227 1.06930 D13 -1.06939 0.00001 -0.00018 -0.00158 -0.00176 -1.07115 D14 1.02245 0.00001 -0.00019 -0.00166 -0.00185 1.02060 D15 3.11435 0.00001 -0.00020 -0.00168 -0.00187 3.11247 D16 1.05086 -0.00001 -0.00033 -0.00178 -0.00211 1.04875 D17 -3.14048 -0.00001 -0.00034 -0.00186 -0.00220 3.14050 D18 -1.04859 -0.00002 -0.00035 -0.00188 -0.00223 -1.05081 D19 1.10599 0.00000 -0.00010 0.00018 0.00008 1.10607 D20 -1.10614 0.00000 0.00011 -0.00010 0.00001 -1.10613 D21 3.14151 0.00001 0.00003 0.00015 0.00018 -3.14150 D22 -3.14068 0.00000 0.00005 0.00029 0.00034 -3.14034 D23 1.05236 0.00001 -0.00002 0.00048 0.00046 1.05282 D24 -1.03781 0.00000 -0.00011 0.00051 0.00040 -1.03741 D25 -1.05143 0.00000 0.00007 0.00029 0.00036 -1.05107 D26 -3.14157 0.00001 0.00000 0.00048 0.00048 -3.14110 D27 1.05145 0.00000 -0.00009 0.00051 0.00042 1.05186 D28 1.03783 0.00000 0.00008 0.00028 0.00036 1.03819 D29 -1.05232 0.00001 0.00002 0.00046 0.00048 -1.05184 D30 3.14070 0.00000 -0.00008 0.00050 0.00042 3.14112 D31 3.11573 -0.00001 -0.00091 0.00040 -0.00051 3.11521 D32 -1.06732 0.00000 -0.00080 0.00034 -0.00046 -1.06778 D33 1.01052 -0.00001 -0.00077 0.00023 -0.00053 1.00999 D34 -1.07499 0.00000 -0.00097 0.00057 -0.00041 -1.07540 D35 1.02514 0.00000 -0.00086 0.00051 -0.00035 1.02479 D36 3.10299 0.00000 -0.00083 0.00040 -0.00043 3.10256 D37 1.02812 0.00000 -0.00089 0.00044 -0.00046 1.02766 D38 3.12825 0.00000 -0.00078 0.00038 -0.00040 3.12785 D39 -1.07709 0.00000 -0.00075 0.00027 -0.00048 -1.07756 Item Value Threshold Converged? Maximum Force 0.000086 0.000015 NO RMS Force 0.000020 0.000010 NO Maximum Displacement 0.004379 0.000060 NO RMS Displacement 0.001071 0.000040 NO Predicted change in Energy=-1.650371D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.077839 1.484868 -0.007634 2 1 0 -4.422420 2.518489 -0.029366 3 1 0 -4.423820 0.942657 -0.884772 4 1 0 -4.426077 0.993006 0.901230 5 6 0 -2.053215 0.054700 0.001878 6 1 0 -0.957790 0.117629 0.030020 7 1 0 -2.423740 -0.400604 0.929291 8 6 0 -2.056569 2.183731 1.226505 9 1 0 -0.966166 2.180540 1.215806 10 1 0 -2.423103 3.210057 1.221661 11 1 0 -2.426779 1.663125 2.110268 12 6 0 -2.060244 2.198583 -1.242690 13 1 0 -0.970218 2.215001 -1.214525 14 1 0 -2.405541 1.657131 -2.120555 15 1 0 -2.450190 3.216179 -1.236026 16 7 0 -2.565546 1.486644 -0.007838 17 8 0 -2.549219 -0.539246 -1.148768 18 1 0 -2.258978 -1.460339 -1.206424 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089761 0.000000 3 H 1.087689 1.793033 0.000000 4 H 1.090520 1.786930 1.786714 0.000000 5 C 2.478826 3.418240 2.682235 2.705500 0.000000 6 H 3.406680 4.215604 3.678434 3.681618 1.097592 7 H 2.677476 3.665358 3.015874 2.439732 1.097582 8 C 2.469219 2.699357 3.406117 2.671741 2.456114 9 H 3.415154 3.689222 4.230857 3.671537 2.678524 10 H 2.688046 2.457764 3.685245 3.004979 3.403082 11 H 2.691335 3.048321 3.671173 2.430643 2.678039 12 C 2.470919 2.674766 2.700360 3.412767 2.478958 13 H 3.412769 3.662569 3.695262 4.232335 2.705443 14 H 2.700128 3.030315 2.472060 3.695242 2.682656 15 H 2.675000 2.415055 3.031087 3.662580 3.418325 16 N 1.512294 2.124417 2.125586 2.128770 1.520869 17 O 2.781349 3.756552 2.404133 3.173781 1.386643 18 H 3.663277 4.679425 3.250290 3.893254 1.948763 6 7 8 9 10 6 H 0.000000 7 H 1.796181 0.000000 8 C 2.628244 2.627154 0.000000 9 H 2.379445 2.978073 1.090460 0.000000 10 H 3.623570 3.622479 1.089824 1.783986 0.000000 11 H 2.978913 2.377750 1.090469 1.789182 1.783994 12 C 2.676857 3.406671 2.469243 2.691010 2.688452 13 H 2.438856 3.681042 2.672034 2.430579 3.005996 14 H 3.015132 3.679153 3.406156 3.671112 3.685417 15 H 3.664852 4.215497 2.699064 3.047353 2.457844 16 N 2.111993 2.111877 1.506183 2.129979 2.121817 17 O 2.086546 2.086456 3.646811 3.936306 4.437579 18 H 2.389952 2.389867 4.386269 4.560105 5.266415 11 12 13 14 15 11 H 0.000000 12 C 3.415171 0.000000 13 H 3.671565 1.090514 0.000000 14 H 4.230881 1.087680 1.786690 0.000000 15 H 3.689201 1.089772 1.786935 1.793047 0.000000 16 N 2.129970 1.512299 2.128772 2.125616 2.124392 17 O 3.935321 2.782737 3.175444 2.406051 3.757743 18 H 4.559017 3.664494 3.894752 3.252035 4.680519 16 17 18 16 N 0.000000 17 O 2.325128 0.000000 18 H 3.196139 0.967459 0.000000 Symmetry turned off by external request. Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5735042 2.7358307 2.7259640 Standard basis: 6-31G(d,p) (6D, 7F) 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 286.0266011581 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 off. 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= -0.000670 -0.000926 0.000132 Rot= 1.000000 0.000039 -0.000018 0.000085 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=65943061. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -289.393217205 A.U. after 8 cycles NFock= 8 Conv=0.81D-09 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001834 -0.000005188 0.000003246 2 1 -0.000001330 0.000011594 0.000001130 3 1 -0.000003871 0.000004878 0.000007707 4 1 -0.000003067 -0.000000630 0.000001388 5 6 0.000012360 -0.000023451 0.000044581 6 1 -0.000004110 0.000004373 -0.000011707 7 1 -0.000010434 -0.000001448 -0.000006963 8 6 0.000001272 0.000000073 -0.000005705 9 1 0.000008079 -0.000004436 -0.000000877 10 1 0.000001919 0.000005875 0.000001322 11 1 -0.000002839 -0.000002592 0.000001716 12 6 0.000004346 -0.000014728 0.000020939 13 1 0.000001415 0.000004598 -0.000000897 14 1 -0.000004087 -0.000006026 -0.000005988 15 1 -0.000004961 0.000008894 -0.000008206 16 7 -0.000009601 0.000011463 -0.000011357 17 8 0.000005419 0.000019358 -0.000029669 18 1 0.000007657 -0.000012607 -0.000000660 ------------------------------------------------------------------- Cartesian Forces: Max 0.000044581 RMS 0.000010802 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000018766 RMS 0.000006969 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= -9.23D-08 DEPred=-1.65D-07 R= 5.59D-01 Trust test= 5.59D-01 RLast= 7.43D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.00230 0.00230 0.00326 0.00533 0.01301 Eigenvalues --- 0.04507 0.04883 0.04930 0.05567 0.05761 Eigenvalues --- 0.05849 0.05872 0.05876 0.05902 0.06073 Eigenvalues --- 0.06162 0.09939 0.13354 0.14431 0.14499 Eigenvalues --- 0.14938 0.15858 0.15984 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16211 0.16352 0.17456 Eigenvalues --- 0.21925 0.27623 0.28470 0.28624 0.33572 Eigenvalues --- 0.35912 0.36910 0.37222 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37231 0.37250 0.37338 Eigenvalues --- 0.37488 0.41866 0.55272 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 RFO step: Lambda=-1.75883043D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.55777 0.33472 0.09023 0.01728 Iteration 1 RMS(Cart)= 0.00067460 RMS(Int)= 0.00000029 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05935 0.00001 -0.00002 0.00007 0.00005 2.05940 R2 2.05543 -0.00001 -0.00002 0.00003 0.00001 2.05544 R3 2.06078 0.00000 0.00001 0.00000 0.00001 2.06080 R4 2.85782 0.00001 0.00004 -0.00001 0.00002 2.85785 R5 2.07415 0.00000 0.00003 -0.00005 -0.00002 2.07413 R6 2.07413 0.00000 0.00003 -0.00005 -0.00002 2.07411 R7 2.87403 0.00002 -0.00024 0.00035 0.00011 2.87414 R8 2.62038 0.00002 -0.00003 0.00014 0.00011 2.62048 R9 2.06067 0.00001 0.00000 0.00003 0.00003 2.06070 R10 2.05947 0.00001 -0.00001 0.00003 0.00002 2.05949 R11 2.06069 0.00000 -0.00001 0.00003 0.00002 2.06071 R12 2.84627 0.00000 0.00002 0.00003 0.00005 2.84632 R13 2.06077 0.00000 0.00001 0.00000 0.00001 2.06078 R14 2.05542 0.00001 -0.00001 0.00004 0.00003 2.05544 R15 2.05937 0.00001 -0.00002 0.00007 0.00005 2.05942 R16 2.85783 -0.00001 0.00003 -0.00002 0.00000 2.85783 R17 1.82823 0.00001 0.00002 0.00001 0.00003 1.82826 A1 1.93495 0.00000 0.00005 -0.00008 -0.00003 1.93492 A2 1.92138 0.00000 -0.00004 0.00005 0.00001 1.92139 A3 1.89134 0.00000 0.00004 -0.00008 -0.00005 1.89129 A4 1.92376 0.00000 -0.00008 0.00009 0.00002 1.92377 A5 1.89501 0.00001 -0.00001 0.00007 0.00006 1.89507 A6 1.89650 0.00000 0.00004 -0.00005 -0.00001 1.89649 A7 1.91669 0.00001 -0.00009 0.00026 0.00017 1.91686 A8 1.85708 -0.00001 0.00004 -0.00007 -0.00003 1.85704 A9 1.98540 -0.00001 -0.00004 -0.00010 -0.00015 1.98526 A10 1.85693 0.00000 0.00009 -0.00004 0.00004 1.85698 A11 1.98528 0.00001 0.00003 -0.00005 -0.00002 1.98526 A12 1.85198 0.00000 -0.00001 -0.00001 -0.00002 1.85196 A13 1.91667 0.00000 -0.00001 0.00002 0.00001 1.91668 A14 1.92414 0.00000 0.00000 -0.00001 -0.00001 1.92413 A15 1.90552 0.00000 -0.00001 0.00000 -0.00001 1.90551 A16 1.91667 0.00000 -0.00001 0.00002 0.00001 1.91668 A17 1.89500 0.00000 0.00004 -0.00004 0.00000 1.89501 A18 1.90550 0.00000 -0.00001 0.00000 -0.00001 1.90550 A19 1.92374 0.00000 -0.00006 0.00008 0.00002 1.92376 A20 1.92138 0.00000 -0.00004 0.00006 0.00002 1.92140 A21 1.89650 0.00000 0.00004 -0.00004 0.00000 1.89650 A22 1.93497 0.00000 0.00004 -0.00008 -0.00004 1.93492 A23 1.89505 -0.00001 -0.00004 0.00006 0.00002 1.89507 A24 1.89129 0.00001 0.00006 -0.00007 -0.00001 1.89128 A25 1.91321 0.00001 0.00006 0.00000 0.00006 1.91326 A26 1.91597 -0.00001 -0.00003 0.00001 -0.00001 1.91596 A27 1.91218 0.00000 -0.00007 0.00010 0.00004 1.91221 A28 1.89303 0.00000 0.00005 -0.00009 -0.00005 1.89298 A29 1.91336 -0.00001 0.00000 -0.00003 -0.00003 1.91333 A30 1.91599 0.00001 -0.00002 0.00001 0.00000 1.91599 A31 1.92831 -0.00001 0.00004 -0.00016 -0.00011 1.92820 D1 -3.12736 0.00000 -0.00008 0.00034 0.00026 -3.12710 D2 1.07815 0.00000 -0.00016 0.00045 0.00029 1.07845 D3 -1.02709 0.00000 -0.00008 0.00037 0.00028 -1.02680 D4 -1.02432 0.00000 0.00000 0.00023 0.00023 -1.02409 D5 -3.10199 0.00000 -0.00008 0.00034 0.00026 -3.10173 D6 1.07596 0.00000 0.00000 0.00025 0.00025 1.07621 D7 1.06824 0.00000 -0.00008 0.00036 0.00028 1.06853 D8 -1.00942 0.00000 -0.00016 0.00047 0.00031 -1.00911 D9 -3.11466 0.00000 -0.00008 0.00038 0.00030 -3.11436 D10 -3.11432 0.00000 0.00073 0.00052 0.00125 -3.11307 D11 -1.02257 0.00000 0.00077 0.00047 0.00124 -1.02133 D12 1.06930 0.00000 0.00078 0.00041 0.00119 1.07049 D13 -1.07115 0.00001 0.00069 0.00076 0.00145 -1.06970 D14 1.02060 0.00001 0.00072 0.00072 0.00144 1.02204 D15 3.11247 0.00001 0.00073 0.00066 0.00139 3.11386 D16 1.04875 0.00002 0.00077 0.00067 0.00144 1.05019 D17 3.14050 0.00002 0.00080 0.00063 0.00143 -3.14125 D18 -1.05081 0.00002 0.00081 0.00057 0.00138 -1.04943 D19 1.10607 0.00001 -0.00009 0.00011 0.00002 1.10610 D20 -1.10613 0.00000 0.00005 -0.00012 -0.00007 -1.10620 D21 -3.14150 -0.00001 -0.00007 -0.00004 -0.00010 3.14158 D22 -3.14034 0.00000 -0.00013 -0.00011 -0.00024 -3.14058 D23 1.05282 -0.00001 -0.00021 -0.00006 -0.00027 1.05255 D24 -1.03741 0.00000 -0.00023 0.00003 -0.00020 -1.03761 D25 -1.05107 0.00000 -0.00012 -0.00010 -0.00023 -1.05130 D26 -3.14110 -0.00001 -0.00021 -0.00005 -0.00026 -3.14136 D27 1.05186 0.00000 -0.00023 0.00004 -0.00019 1.05167 D28 1.03819 0.00000 -0.00012 -0.00010 -0.00022 1.03797 D29 -1.05184 -0.00001 -0.00020 -0.00005 -0.00025 -1.05209 D30 3.14112 0.00000 -0.00022 0.00004 -0.00018 3.14094 D31 3.11521 -0.00001 -0.00023 -0.00041 -0.00064 3.11458 D32 -1.06778 0.00000 -0.00019 -0.00037 -0.00057 -1.06835 D33 1.00999 0.00000 -0.00014 -0.00050 -0.00064 1.00935 D34 -1.07540 -0.00001 -0.00030 -0.00030 -0.00060 -1.07600 D35 1.02479 0.00000 -0.00027 -0.00026 -0.00053 1.02426 D36 3.10256 0.00000 -0.00022 -0.00039 -0.00061 3.10195 D37 1.02766 -0.00001 -0.00024 -0.00041 -0.00065 1.02701 D38 3.12785 0.00000 -0.00021 -0.00037 -0.00058 3.12727 D39 -1.07756 0.00000 -0.00016 -0.00050 -0.00066 -1.07822 Item Value Threshold Converged? Maximum Force 0.000019 0.000015 NO RMS Force 0.000007 0.000010 YES Maximum Displacement 0.002481 0.000060 NO RMS Displacement 0.000675 0.000040 NO Predicted change in Energy=-7.030887D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.077969 1.485047 -0.007310 2 1 0 -4.422370 2.518747 -0.029356 3 1 0 -4.424245 0.942600 -0.884192 4 1 0 -4.426101 0.993576 0.901814 5 6 0 -2.053424 0.054578 0.001979 6 1 0 -0.958035 0.117453 0.031229 7 1 0 -2.425053 -0.401096 0.928758 8 6 0 -2.056374 2.183739 1.226438 9 1 0 -0.965957 2.180188 1.215662 10 1 0 -2.422585 3.210193 1.221468 11 1 0 -2.426690 1.663366 2.110310 12 6 0 -2.060437 2.198379 -1.242777 13 1 0 -0.970415 2.215206 -1.214454 14 1 0 -2.405429 1.656564 -2.120555 15 1 0 -2.450786 3.215848 -1.236468 16 7 0 -2.565662 1.486618 -0.007788 17 8 0 -2.548147 -0.538894 -1.149532 18 1 0 -2.257776 -1.459962 -1.207169 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089786 0.000000 3 H 1.087695 1.793038 0.000000 4 H 1.090526 1.786964 1.786735 0.000000 5 C 2.478933 3.418335 2.682289 2.705738 0.000000 6 H 3.406727 4.215626 3.678787 3.681439 1.097582 7 H 2.676918 3.665071 3.014809 2.439268 1.097573 8 C 2.469241 2.699480 3.406171 2.671606 2.456142 9 H 3.415186 3.689375 4.230930 3.671396 2.678400 10 H 2.688182 2.458008 3.685435 3.004938 3.403137 11 H 2.691251 3.048375 3.671073 2.430376 2.678169 12 C 2.470962 2.674650 2.700583 3.412798 2.478981 13 H 3.412802 3.662320 3.695610 4.232344 2.705721 14 H 2.700484 3.030598 2.472641 3.695590 2.682427 15 H 2.674738 2.414583 3.030890 3.662323 3.418373 16 N 1.512308 2.124411 2.125646 2.128779 1.520927 17 O 2.782332 3.757217 2.405197 3.175406 1.386700 18 H 3.664129 4.680046 3.251185 3.894777 1.948751 6 7 8 9 10 6 H 0.000000 7 H 1.796272 0.000000 8 C 2.627624 2.627910 0.000000 9 H 2.378617 2.978977 1.090475 0.000000 10 H 3.623067 3.623134 1.089837 1.784015 0.000000 11 H 2.978149 2.378671 1.090482 1.789201 1.784021 12 C 2.677430 3.406725 2.469262 2.691122 2.688387 13 H 2.439764 3.681625 2.671750 2.430372 3.005414 14 H 3.015624 3.678677 3.406188 3.671050 3.685537 15 H 3.665435 4.215584 2.699392 3.047991 2.458104 16 N 2.112013 2.111955 1.506210 2.130006 2.121852 17 O 2.086491 2.086488 3.646890 3.935845 4.437687 18 H 2.389811 2.389845 4.386293 4.559561 5.266478 11 12 13 14 15 11 H 0.000000 12 C 3.415197 0.000000 13 H 3.671419 1.090519 0.000000 14 H 4.230924 1.087694 1.786720 0.000000 15 H 3.689404 1.089796 1.786971 1.793052 0.000000 16 N 2.129998 1.512301 2.128778 2.125639 2.124403 17 O 3.935896 2.781945 3.174669 2.404847 3.757010 18 H 4.559537 3.663832 3.894125 3.250971 4.679884 16 17 18 16 N 0.000000 17 O 2.325207 0.000000 18 H 3.196191 0.967472 0.000000 Symmetry turned off by external request. Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5733511 2.7357090 2.7258426 Standard basis: 6-31G(d,p) (6D, 7F) 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 286.0213600475 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 off. 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= 0.000384 0.000473 -0.000252 Rot= 1.000000 -0.000042 0.000007 -0.000046 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=65943061. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -289.393217258 A.U. after 8 cycles NFock= 8 Conv=0.49D-09 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000011532 0.000005918 0.000002563 2 1 -0.000003140 -0.000006637 0.000002537 3 1 0.000004891 0.000001459 0.000001601 4 1 -0.000002657 0.000002251 -0.000003299 5 6 -0.000003392 -0.000007106 -0.000014709 6 1 -0.000001587 0.000003199 0.000000559 7 1 -0.000000422 0.000004272 -0.000000025 8 6 -0.000003636 -0.000001736 -0.000006482 9 1 -0.000004488 -0.000001175 -0.000002028 10 1 0.000002045 -0.000002761 0.000002517 11 1 0.000000593 -0.000000106 -0.000004331 12 6 -0.000004746 0.000001898 0.000009692 13 1 -0.000002515 0.000001212 -0.000003591 14 1 0.000000611 0.000001336 0.000006349 15 1 0.000006577 -0.000003233 -0.000001389 16 7 0.000002925 -0.000008584 -0.000000092 17 8 -0.000000500 0.000013675 0.000014219 18 1 -0.000002091 -0.000003883 -0.000004090 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014709 RMS 0.000005207 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000013741 RMS 0.000004278 Search for a local minimum. Step number 8 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= -5.28D-08 DEPred=-7.03D-08 R= 7.51D-01 Trust test= 7.51D-01 RLast= 4.62D-03 DXMaxT set to 5.05D-01 ITU= 0 0 1 1 1 1 1 0 Eigenvalues --- 0.00229 0.00230 0.00348 0.00587 0.01304 Eigenvalues --- 0.04489 0.04903 0.04931 0.05567 0.05761 Eigenvalues --- 0.05849 0.05874 0.05883 0.05934 0.06062 Eigenvalues --- 0.06205 0.09749 0.13354 0.14441 0.14700 Eigenvalues --- 0.15251 0.15912 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16174 0.16266 0.16669 0.17441 Eigenvalues --- 0.21430 0.27807 0.28603 0.28665 0.35200 Eigenvalues --- 0.36258 0.36780 0.37228 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37232 0.37258 0.37343 Eigenvalues --- 0.37483 0.42170 0.55112 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-3.30856053D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.76338 0.16549 0.07061 0.00383 -0.00330 Iteration 1 RMS(Cart)= 0.00010887 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 2.05940 -0.00001 -0.00002 0.00001 -0.00001 2.05938 R2 2.05544 0.00000 -0.00001 0.00000 -0.00001 2.05543 R3 2.06080 0.00000 -0.00001 0.00000 -0.00001 2.06079 R4 2.85785 -0.00001 -0.00001 -0.00001 -0.00003 2.85782 R5 2.07413 0.00000 0.00000 0.00000 0.00000 2.07413 R6 2.07411 0.00000 0.00000 0.00000 0.00000 2.07411 R7 2.87414 -0.00001 -0.00003 0.00001 -0.00002 2.87412 R8 2.62048 -0.00001 -0.00005 0.00001 -0.00005 2.62044 R9 2.06070 0.00000 -0.00001 0.00000 -0.00001 2.06069 R10 2.05949 0.00000 -0.00001 0.00001 -0.00001 2.05949 R11 2.06071 0.00000 -0.00001 0.00000 -0.00001 2.06070 R12 2.84632 -0.00001 -0.00004 -0.00001 -0.00005 2.84628 R13 2.06078 0.00000 -0.00001 0.00000 -0.00001 2.06078 R14 2.05544 -0.00001 -0.00001 0.00000 -0.00001 2.05543 R15 2.05942 -0.00001 -0.00002 0.00001 -0.00001 2.05940 R16 2.85783 -0.00001 -0.00001 -0.00001 -0.00003 2.85781 R17 1.82826 0.00000 -0.00001 0.00002 0.00001 1.82826 A1 1.93492 0.00000 0.00001 -0.00001 0.00000 1.93492 A2 1.92139 -0.00001 -0.00001 -0.00002 -0.00002 1.92137 A3 1.89129 0.00001 0.00002 0.00003 0.00005 1.89134 A4 1.92377 0.00000 -0.00001 -0.00001 -0.00002 1.92376 A5 1.89507 -0.00001 -0.00002 -0.00002 -0.00004 1.89503 A6 1.89649 0.00001 0.00001 0.00003 0.00003 1.89652 A7 1.91686 0.00000 -0.00007 0.00006 -0.00001 1.91685 A8 1.85704 0.00000 -0.00001 -0.00001 -0.00002 1.85702 A9 1.98526 0.00001 0.00005 -0.00001 0.00004 1.98530 A10 1.85698 0.00000 -0.00002 -0.00001 -0.00003 1.85695 A11 1.98526 0.00000 0.00004 -0.00001 0.00003 1.98529 A12 1.85196 -0.00001 0.00000 -0.00002 -0.00002 1.85194 A13 1.91668 0.00000 0.00000 0.00000 0.00000 1.91668 A14 1.92413 0.00000 0.00001 0.00000 0.00001 1.92414 A15 1.90551 0.00000 0.00000 -0.00001 -0.00001 1.90550 A16 1.91668 0.00000 0.00000 0.00000 0.00000 1.91668 A17 1.89501 0.00000 0.00000 0.00003 0.00003 1.89503 A18 1.90550 0.00000 0.00000 -0.00001 -0.00001 1.90548 A19 1.92376 0.00000 -0.00001 -0.00001 -0.00002 1.92374 A20 1.92140 0.00000 -0.00001 -0.00001 -0.00002 1.92138 A21 1.89650 0.00001 0.00001 0.00003 0.00003 1.89653 A22 1.93492 0.00000 0.00001 -0.00001 0.00000 1.93493 A23 1.89507 -0.00001 -0.00002 -0.00002 -0.00004 1.89503 A24 1.89128 0.00001 0.00002 0.00003 0.00005 1.89132 A25 1.91326 0.00000 -0.00001 0.00000 -0.00001 1.91325 A26 1.91596 0.00000 0.00000 0.00000 0.00000 1.91596 A27 1.91221 0.00000 -0.00001 0.00001 -0.00001 1.91221 A28 1.89298 0.00000 0.00002 0.00000 0.00002 1.89301 A29 1.91333 0.00000 0.00000 0.00000 0.00000 1.91332 A30 1.91599 0.00000 0.00000 0.00000 0.00000 1.91599 A31 1.92820 0.00001 0.00006 0.00000 0.00006 1.92825 D1 -3.12710 0.00000 -0.00008 0.00001 -0.00007 -3.12717 D2 1.07845 0.00000 -0.00010 0.00001 -0.00009 1.07836 D3 -1.02680 0.00000 -0.00010 0.00001 -0.00009 -1.02689 D4 -1.02409 0.00000 -0.00007 0.00000 -0.00006 -1.02415 D5 -3.10173 0.00000 -0.00009 0.00000 -0.00008 -3.10181 D6 1.07621 0.00000 -0.00008 0.00000 -0.00008 1.07613 D7 1.06853 0.00000 -0.00009 0.00000 -0.00009 1.06844 D8 -1.00911 0.00000 -0.00011 0.00000 -0.00011 -1.00922 D9 -3.11436 0.00000 -0.00010 0.00000 -0.00011 -3.11447 D10 -3.11307 0.00000 -0.00014 -0.00003 -0.00017 -3.11324 D11 -1.02133 0.00000 -0.00013 -0.00003 -0.00016 -1.02149 D12 1.07049 0.00000 -0.00012 -0.00003 -0.00015 1.07034 D13 -1.06970 0.00000 -0.00023 0.00003 -0.00020 -1.06990 D14 1.02204 0.00000 -0.00022 0.00003 -0.00019 1.02185 D15 3.11386 0.00000 -0.00021 0.00002 -0.00018 3.11368 D16 1.05019 0.00000 -0.00019 0.00000 -0.00020 1.04999 D17 -3.14125 0.00000 -0.00019 0.00000 -0.00019 -3.14144 D18 -1.04943 0.00000 -0.00017 0.00000 -0.00018 -1.04961 D19 1.10610 0.00000 -0.00001 0.00004 0.00003 1.10613 D20 -1.10620 -0.00001 0.00001 -0.00003 -0.00002 -1.10622 D21 3.14158 0.00000 0.00001 0.00001 0.00002 -3.14159 D22 -3.14058 0.00000 0.00003 0.00000 0.00003 -3.14055 D23 1.05255 0.00000 0.00003 0.00000 0.00003 1.05258 D24 -1.03761 0.00000 0.00002 0.00000 0.00002 -1.03759 D25 -1.05130 0.00000 0.00003 0.00001 0.00003 -1.05126 D26 -3.14136 0.00000 0.00003 0.00001 0.00004 -3.14132 D27 1.05167 0.00000 0.00002 0.00001 0.00003 1.05170 D28 1.03797 0.00000 0.00003 0.00001 0.00004 1.03801 D29 -1.05209 0.00000 0.00003 0.00001 0.00004 -1.05205 D30 3.14094 0.00000 0.00001 0.00002 0.00003 3.14097 D31 3.11458 0.00000 0.00014 0.00003 0.00017 3.11475 D32 -1.06835 0.00000 0.00011 0.00003 0.00015 -1.06820 D33 1.00935 0.00000 0.00014 0.00003 0.00017 1.00952 D34 -1.07600 0.00000 0.00012 0.00003 0.00015 -1.07586 D35 1.02426 0.00000 0.00010 0.00002 0.00012 1.02438 D36 3.10195 0.00000 0.00012 0.00002 0.00015 3.10210 D37 1.02701 0.00000 0.00013 0.00002 0.00015 1.02716 D38 3.12727 0.00000 0.00011 0.00002 0.00013 3.12740 D39 -1.07822 0.00000 0.00014 0.00002 0.00016 -1.07807 Item Value Threshold Converged? Maximum Force 0.000014 0.000015 YES RMS Force 0.000004 0.000010 YES Maximum Displacement 0.000369 0.000060 NO RMS Displacement 0.000109 0.000040 NO Predicted change in Energy=-4.743209D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.077931 1.485014 -0.007346 2 1 0 -4.422410 2.518681 -0.029315 3 1 0 -4.424122 0.942623 -0.884290 4 1 0 -4.426110 0.993444 0.901702 5 6 0 -2.053389 0.054597 0.001977 6 1 0 -0.957997 0.117505 0.031084 7 1 0 -2.424880 -0.401006 0.928847 8 6 0 -2.056411 2.183750 1.226437 9 1 0 -0.966000 2.180245 1.215664 10 1 0 -2.422660 3.210187 1.221496 11 1 0 -2.426713 1.663342 2.110287 12 6 0 -2.060408 2.198391 -1.242746 13 1 0 -0.970386 2.215112 -1.214514 14 1 0 -2.405504 1.656627 -2.120507 15 1 0 -2.450631 3.215900 -1.236411 16 7 0 -2.565639 1.486622 -0.007781 17 8 0 -2.548291 -0.538899 -1.149415 18 1 0 -2.257971 -1.459982 -1.207109 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089778 0.000000 3 H 1.087689 1.793027 0.000000 4 H 1.090522 1.786940 1.786717 0.000000 5 C 2.478901 3.418326 2.682244 2.705687 0.000000 6 H 3.406691 4.215620 3.678688 3.681447 1.097582 7 H 2.676958 3.665075 3.014925 2.439292 1.097574 8 C 2.469210 2.699453 3.406115 2.671658 2.456136 9 H 3.415145 3.689347 4.230853 3.671434 2.678401 10 H 2.688159 2.457989 3.685381 3.005001 3.403137 11 H 2.691225 3.048328 3.671045 2.430438 2.678134 12 C 2.470935 2.674707 2.700479 3.412785 2.478959 13 H 3.412789 3.662420 3.695479 4.232360 2.705655 14 H 2.700354 3.030533 2.472417 3.695457 2.682429 15 H 2.674821 2.414768 3.030914 3.662424 3.418368 16 N 1.512293 2.124431 2.125597 2.128787 1.520918 17 O 2.782147 3.757092 2.404982 3.175116 1.386675 18 H 3.663971 4.679931 3.250989 3.894510 1.948767 6 7 8 9 10 6 H 0.000000 7 H 1.796268 0.000000 8 C 2.627689 2.627792 0.000000 9 H 2.378695 2.978834 1.090469 0.000000 10 H 3.623120 3.623032 1.089833 1.784005 0.000000 11 H 2.978225 2.378515 1.090476 1.789196 1.784011 12 C 2.677319 3.406688 2.469230 2.691066 2.688392 13 H 2.439595 3.681525 2.671829 2.430432 3.005564 14 H 3.015545 3.678694 3.406135 3.671019 3.685489 15 H 3.665317 4.215568 2.699326 3.047849 2.458073 16 N 2.111991 2.111925 1.506185 2.129970 2.121848 17 O 2.086498 2.086485 3.646839 3.935859 4.437640 18 H 2.389879 2.389896 4.386292 4.559635 5.266472 11 12 13 14 15 11 H 0.000000 12 C 3.415156 0.000000 13 H 3.671463 1.090516 0.000000 14 H 4.230852 1.087687 1.786699 0.000000 15 H 3.689362 1.089789 1.786947 1.793041 0.000000 16 N 2.129963 1.512287 2.128787 2.125595 2.124419 17 O 3.935772 2.781995 3.174681 2.404941 3.757076 18 H 4.559468 3.663877 3.894130 3.251048 4.679941 16 17 18 16 N 0.000000 17 O 2.325159 0.000000 18 H 3.196174 0.967475 0.000000 Symmetry turned off by external request. Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5734587 2.7357778 2.7259232 Standard basis: 6-31G(d,p) (6D, 7F) 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 286.0244706309 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 off. 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= -0.000044 -0.000050 0.000049 Rot= 1.000000 0.000006 -0.000001 0.000006 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=65943061. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -289.393217262 A.U. after 7 cycles NFock= 7 Conv=0.49D-09 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003088 0.000000739 -0.000001446 2 1 0.000000484 0.000000061 0.000001208 3 1 -0.000000858 0.000000878 0.000000348 4 1 -0.000000047 0.000000284 0.000000250 5 6 0.000000564 -0.000001031 0.000000682 6 1 -0.000001053 -0.000000259 -0.000001139 7 1 -0.000000533 -0.000000064 -0.000001437 8 6 0.000001057 -0.000002007 0.000000306 9 1 0.000000330 -0.000000787 0.000000428 10 1 0.000000845 -0.000001165 0.000000589 11 1 0.000000659 -0.000000575 0.000000283 12 6 -0.000002658 -0.000001281 0.000002037 13 1 0.000000185 0.000000071 0.000000023 14 1 0.000000283 0.000001113 -0.000000345 15 1 0.000000970 0.000000059 0.000000937 16 7 -0.000001276 0.000002786 -0.000000466 17 8 -0.000000930 0.000001013 -0.000001138 18 1 -0.000001111 0.000000166 -0.000001120 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003088 RMS 0.000001082 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002393 RMS 0.000000486 Search for a local minimum. Step number 9 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 DE= -4.79D-09 DEPred=-4.74D-09 R= 1.01D+00 Trust test= 1.01D+00 RLast= 7.79D-04 DXMaxT set to 5.05D-01 ITU= 0 0 0 1 1 1 1 1 0 Eigenvalues --- 0.00229 0.00230 0.00348 0.00588 0.01302 Eigenvalues --- 0.04499 0.04902 0.04995 0.05532 0.05772 Eigenvalues --- 0.05849 0.05874 0.05882 0.05975 0.06028 Eigenvalues --- 0.06206 0.09547 0.13353 0.14451 0.14699 Eigenvalues --- 0.15252 0.15915 0.15967 0.16000 0.16000 Eigenvalues --- 0.16000 0.16205 0.16261 0.17056 0.17697 Eigenvalues --- 0.21475 0.27588 0.28606 0.28875 0.34501 Eigenvalues --- 0.36207 0.36754 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37244 0.37294 0.37345 Eigenvalues --- 0.37502 0.42991 0.55136 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-4.56972264D-11. DidBck=F Rises=F RFO-DIIS coefs: 1.00033 -0.00169 0.00135 0.00083 -0.00082 Iteration 1 RMS(Cart)= 0.00000441 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05938 0.00000 0.00000 0.00000 0.00000 2.05938 R2 2.05543 0.00000 0.00000 0.00000 0.00000 2.05543 R3 2.06079 0.00000 0.00000 0.00000 0.00000 2.06079 R4 2.85782 0.00000 0.00000 -0.00001 -0.00001 2.85781 R5 2.07413 0.00000 0.00000 0.00000 0.00000 2.07413 R6 2.07411 0.00000 0.00000 0.00000 0.00000 2.07411 R7 2.87412 0.00000 0.00000 0.00000 0.00000 2.87412 R8 2.62044 0.00000 0.00000 0.00000 0.00000 2.62044 R9 2.06069 0.00000 0.00000 0.00000 0.00000 2.06069 R10 2.05949 0.00000 0.00000 0.00000 0.00000 2.05949 R11 2.06070 0.00000 0.00000 0.00000 0.00000 2.06070 R12 2.84628 0.00000 0.00000 0.00000 0.00000 2.84628 R13 2.06078 0.00000 0.00000 0.00000 0.00000 2.06078 R14 2.05543 0.00000 0.00000 0.00000 0.00000 2.05543 R15 2.05940 0.00000 0.00000 0.00000 0.00000 2.05940 R16 2.85781 0.00000 0.00000 -0.00001 -0.00001 2.85780 R17 1.82826 0.00000 0.00000 0.00000 0.00000 1.82826 A1 1.93492 0.00000 0.00000 0.00000 0.00000 1.93492 A2 1.92137 0.00000 0.00000 0.00000 0.00000 1.92137 A3 1.89134 0.00000 0.00000 0.00000 0.00000 1.89134 A4 1.92376 0.00000 0.00000 0.00000 0.00000 1.92376 A5 1.89503 0.00000 0.00000 0.00001 0.00001 1.89503 A6 1.89652 0.00000 0.00000 0.00000 0.00000 1.89652 A7 1.91685 0.00000 0.00000 0.00000 0.00000 1.91685 A8 1.85702 0.00000 0.00000 0.00000 0.00000 1.85702 A9 1.98530 0.00000 0.00000 0.00000 0.00000 1.98530 A10 1.85695 0.00000 0.00000 0.00000 0.00000 1.85694 A11 1.98529 0.00000 0.00000 0.00000 0.00000 1.98529 A12 1.85194 0.00000 0.00000 0.00000 0.00000 1.85194 A13 1.91668 0.00000 0.00000 0.00000 0.00000 1.91667 A14 1.92414 0.00000 0.00000 0.00000 0.00000 1.92414 A15 1.90550 0.00000 0.00000 0.00000 0.00000 1.90551 A16 1.91668 0.00000 0.00000 0.00000 0.00000 1.91667 A17 1.89503 0.00000 0.00000 0.00000 0.00000 1.89503 A18 1.90548 0.00000 0.00000 0.00000 0.00000 1.90549 A19 1.92374 0.00000 0.00000 0.00000 0.00000 1.92374 A20 1.92138 0.00000 0.00000 0.00000 0.00000 1.92137 A21 1.89653 0.00000 0.00000 0.00000 0.00000 1.89653 A22 1.93493 0.00000 0.00000 0.00000 0.00000 1.93493 A23 1.89503 0.00000 0.00000 0.00001 0.00001 1.89504 A24 1.89132 0.00000 0.00000 0.00000 0.00000 1.89132 A25 1.91325 0.00000 0.00000 0.00000 0.00000 1.91325 A26 1.91596 0.00000 0.00000 0.00000 0.00000 1.91596 A27 1.91221 0.00000 0.00000 0.00000 0.00000 1.91221 A28 1.89301 0.00000 0.00000 0.00000 0.00000 1.89300 A29 1.91332 0.00000 0.00000 0.00000 0.00000 1.91332 A30 1.91599 0.00000 0.00000 0.00000 0.00000 1.91599 A31 1.92825 0.00000 0.00000 0.00000 0.00000 1.92825 D1 -3.12717 0.00000 -0.00001 0.00000 0.00000 -3.12717 D2 1.07836 0.00000 -0.00001 0.00000 0.00000 1.07835 D3 -1.02689 0.00000 -0.00001 0.00000 -0.00001 -1.02690 D4 -1.02415 0.00000 -0.00001 0.00001 0.00000 -1.02415 D5 -3.10181 0.00000 -0.00001 0.00001 0.00000 -3.10181 D6 1.07613 0.00000 -0.00001 0.00000 0.00000 1.07612 D7 1.06844 0.00000 -0.00001 0.00001 0.00000 1.06844 D8 -1.00922 0.00000 -0.00001 0.00001 0.00000 -1.00922 D9 -3.11447 0.00000 -0.00001 0.00000 0.00000 -3.11447 D10 -3.11324 0.00000 0.00000 0.00000 0.00000 -3.11324 D11 -1.02149 0.00000 0.00000 0.00000 0.00000 -1.02149 D12 1.07034 0.00000 0.00000 0.00000 0.00000 1.07034 D13 -1.06990 0.00000 0.00000 0.00000 0.00000 -1.06990 D14 1.02185 0.00000 0.00000 0.00000 0.00000 1.02185 D15 3.11368 0.00000 0.00000 0.00001 0.00001 3.11369 D16 1.04999 0.00000 0.00000 0.00000 0.00000 1.04999 D17 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D18 -1.04961 0.00000 0.00000 0.00001 0.00000 -1.04960 D19 1.10613 0.00000 0.00000 0.00001 0.00001 1.10614 D20 -1.10622 0.00000 0.00000 0.00000 0.00000 -1.10622 D21 -3.14159 0.00000 0.00000 0.00001 0.00001 -3.14158 D22 -3.14055 0.00000 0.00000 0.00001 0.00001 -3.14054 D23 1.05258 0.00000 0.00000 0.00001 0.00001 1.05259 D24 -1.03759 0.00000 0.00000 0.00001 0.00001 -1.03758 D25 -1.05126 0.00000 0.00000 0.00001 0.00001 -1.05126 D26 -3.14132 0.00000 0.00000 0.00001 0.00001 -3.14132 D27 1.05170 0.00000 0.00000 0.00000 0.00001 1.05170 D28 1.03801 0.00000 0.00000 0.00000 0.00000 1.03801 D29 -1.05205 0.00000 0.00000 0.00000 0.00000 -1.05205 D30 3.14097 0.00000 0.00000 0.00000 0.00000 3.14097 D31 3.11475 0.00000 0.00001 0.00000 0.00001 3.11475 D32 -1.06820 0.00000 0.00001 0.00000 0.00000 -1.06820 D33 1.00952 0.00000 0.00001 0.00000 0.00000 1.00952 D34 -1.07586 0.00000 0.00001 0.00000 0.00001 -1.07585 D35 1.02438 0.00000 0.00001 0.00000 0.00000 1.02438 D36 3.10210 0.00000 0.00001 0.00000 0.00000 3.10210 D37 1.02716 0.00000 0.00001 0.00001 0.00001 1.02718 D38 3.12740 0.00000 0.00001 0.00000 0.00001 3.12741 D39 -1.07807 0.00000 0.00001 0.00000 0.00001 -1.07806 Item Value Threshold Converged? Maximum Force 0.000002 0.000015 YES RMS Force 0.000000 0.000010 YES Maximum Displacement 0.000013 0.000060 YES RMS Displacement 0.000004 0.000040 YES Predicted change in Energy=-5.682158D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0898 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0877 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0905 -DE/DX = 0.0 ! ! R4 R(1,16) 1.5123 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0976 -DE/DX = 0.0 ! ! R6 R(5,7) 1.0976 -DE/DX = 0.0 ! ! R7 R(5,16) 1.5209 -DE/DX = 0.0 ! ! R8 R(5,17) 1.3867 -DE/DX = 0.0 ! ! R9 R(8,9) 1.0905 -DE/DX = 0.0 ! ! R10 R(8,10) 1.0898 -DE/DX = 0.0 ! ! R11 R(8,11) 1.0905 -DE/DX = 0.0 ! ! R12 R(8,16) 1.5062 -DE/DX = 0.0 ! ! R13 R(12,13) 1.0905 -DE/DX = 0.0 ! ! R14 R(12,14) 1.0877 -DE/DX = 0.0 ! ! R15 R(12,15) 1.0898 -DE/DX = 0.0 ! ! R16 R(12,16) 1.5123 -DE/DX = 0.0 ! ! R17 R(17,18) 0.9675 -DE/DX = 0.0 ! ! A1 A(2,1,3) 110.8625 -DE/DX = 0.0 ! ! A2 A(2,1,4) 110.0864 -DE/DX = 0.0 ! ! A3 A(2,1,16) 108.366 -DE/DX = 0.0 ! ! A4 A(3,1,4) 110.2232 -DE/DX = 0.0 ! ! A5 A(3,1,16) 108.577 -DE/DX = 0.0 ! ! A6 A(4,1,16) 108.6627 -DE/DX = 0.0 ! ! A7 A(6,5,7) 109.8274 -DE/DX = 0.0 ! ! A8 A(6,5,16) 106.3996 -DE/DX = 0.0 ! ! A9 A(6,5,17) 113.7493 -DE/DX = 0.0 ! ! A10 A(7,5,16) 106.3951 -DE/DX = 0.0 ! ! A11 A(7,5,17) 113.7488 -DE/DX = 0.0 ! ! A12 A(16,5,17) 106.1082 -DE/DX = 0.0 ! ! A13 A(9,8,10) 109.8174 -DE/DX = 0.0 ! ! A14 A(9,8,11) 110.2449 -DE/DX = 0.0 ! ! A15 A(9,8,16) 109.1772 -DE/DX = 0.0 ! ! A16 A(10,8,11) 109.8174 -DE/DX = 0.0 ! ! A17 A(10,8,16) 108.5774 -DE/DX = 0.0 ! ! A18 A(11,8,16) 109.1762 -DE/DX = 0.0 ! ! A19 A(13,12,14) 110.2222 -DE/DX = 0.0 ! ! A20 A(13,12,15) 110.0868 -DE/DX = 0.0 ! ! A21 A(13,12,16) 108.6634 -DE/DX = 0.0 ! ! A22 A(14,12,15) 110.8631 -DE/DX = 0.0 ! ! A23 A(14,12,16) 108.5774 -DE/DX = 0.0 ! ! A24 A(15,12,16) 108.3649 -DE/DX = 0.0 ! ! A25 A(1,16,5) 109.6212 -DE/DX = 0.0 ! ! A26 A(1,16,8) 109.7763 -DE/DX = 0.0 ! ! A27 A(1,16,12) 109.5616 -DE/DX = 0.0 ! ! A28 A(5,16,8) 108.4613 -DE/DX = 0.0 ! ! A29 A(5,16,12) 109.6253 -DE/DX = 0.0 ! ! A30 A(8,16,12) 109.7779 -DE/DX = 0.0 ! ! A31 A(5,17,18) 110.4808 -DE/DX = 0.0 ! ! D1 D(2,1,16,5) -179.1736 -DE/DX = 0.0 ! ! D2 D(2,1,16,8) 61.7853 -DE/DX = 0.0 ! ! D3 D(2,1,16,12) -58.8364 -DE/DX = 0.0 ! ! D4 D(3,1,16,5) -58.6796 -DE/DX = 0.0 ! ! D5 D(3,1,16,8) -177.7207 -DE/DX = 0.0 ! ! D6 D(3,1,16,12) 61.6575 -DE/DX = 0.0 ! ! D7 D(4,1,16,5) 61.2169 -DE/DX = 0.0 ! ! D8 D(4,1,16,8) -57.8242 -DE/DX = 0.0 ! ! D9 D(4,1,16,12) -178.4459 -DE/DX = 0.0 ! ! D10 D(6,5,16,1) -178.3756 -DE/DX = 0.0 ! ! D11 D(6,5,16,8) -58.527 -DE/DX = 0.0 ! ! D12 D(6,5,16,12) 61.326 -DE/DX = 0.0 ! ! D13 D(7,5,16,1) -61.3009 -DE/DX = 0.0 ! ! D14 D(7,5,16,8) 58.5477 -DE/DX = 0.0 ! ! D15 D(7,5,16,12) 178.4007 -DE/DX = 0.0 ! ! D16 D(17,5,16,1) 60.1602 -DE/DX = 0.0 ! ! D17 D(17,5,16,8) -179.9912 -DE/DX = 0.0 ! ! D18 D(17,5,16,12) -60.1381 -DE/DX = 0.0 ! ! D19 D(6,5,17,18) 63.3767 -DE/DX = 0.0 ! ! D20 D(7,5,17,18) -63.3817 -DE/DX = 0.0 ! ! D21 D(16,5,17,18) -179.9996 -DE/DX = 0.0 ! ! D22 D(9,8,16,1) -179.94 -DE/DX = 0.0 ! ! D23 D(9,8,16,5) 60.3083 -DE/DX = 0.0 ! ! D24 D(9,8,16,12) -59.4493 -DE/DX = 0.0 ! ! D25 D(10,8,16,1) -60.233 -DE/DX = 0.0 ! ! D26 D(10,8,16,5) -179.9846 -DE/DX = 0.0 ! ! D27 D(10,8,16,12) 60.2578 -DE/DX = 0.0 ! ! D28 D(11,8,16,1) 59.4735 -DE/DX = 0.0 ! ! D29 D(11,8,16,5) -60.2781 -DE/DX = 0.0 ! ! D30 D(11,8,16,12) 179.9642 -DE/DX = 0.0 ! ! D31 D(13,12,16,1) 178.4619 -DE/DX = 0.0 ! ! D32 D(13,12,16,5) -61.2035 -DE/DX = 0.0 ! ! D33 D(13,12,16,8) 57.8411 -DE/DX = 0.0 ! ! D34 D(14,12,16,1) -61.6422 -DE/DX = 0.0 ! ! D35 D(14,12,16,5) 58.6925 -DE/DX = 0.0 ! ! D36 D(14,12,16,8) 177.7371 -DE/DX = 0.0 ! ! D37 D(15,12,16,1) 58.8521 -DE/DX = 0.0 ! ! D38 D(15,12,16,5) 179.1868 -DE/DX = 0.0 ! ! D39 D(15,12,16,8) -61.7686 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.077931 1.485014 -0.007346 2 1 0 -4.422410 2.518681 -0.029315 3 1 0 -4.424122 0.942623 -0.884290 4 1 0 -4.426110 0.993444 0.901702 5 6 0 -2.053389 0.054597 0.001977 6 1 0 -0.957997 0.117505 0.031084 7 1 0 -2.424880 -0.401006 0.928847 8 6 0 -2.056411 2.183750 1.226437 9 1 0 -0.966000 2.180245 1.215664 10 1 0 -2.422660 3.210187 1.221496 11 1 0 -2.426713 1.663342 2.110287 12 6 0 -2.060408 2.198391 -1.242746 13 1 0 -0.970386 2.215112 -1.214514 14 1 0 -2.405504 1.656627 -2.120507 15 1 0 -2.450631 3.215900 -1.236411 16 7 0 -2.565639 1.486622 -0.007781 17 8 0 -2.548291 -0.538899 -1.149415 18 1 0 -2.257971 -1.459982 -1.207109 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089778 0.000000 3 H 1.087689 1.793027 0.000000 4 H 1.090522 1.786940 1.786717 0.000000 5 C 2.478901 3.418326 2.682244 2.705687 0.000000 6 H 3.406691 4.215620 3.678688 3.681447 1.097582 7 H 2.676958 3.665075 3.014925 2.439292 1.097574 8 C 2.469210 2.699453 3.406115 2.671658 2.456136 9 H 3.415145 3.689347 4.230853 3.671434 2.678401 10 H 2.688159 2.457989 3.685381 3.005001 3.403137 11 H 2.691225 3.048328 3.671045 2.430438 2.678134 12 C 2.470935 2.674707 2.700479 3.412785 2.478959 13 H 3.412789 3.662420 3.695479 4.232360 2.705655 14 H 2.700354 3.030533 2.472417 3.695457 2.682429 15 H 2.674821 2.414768 3.030914 3.662424 3.418368 16 N 1.512293 2.124431 2.125597 2.128787 1.520918 17 O 2.782147 3.757092 2.404982 3.175116 1.386675 18 H 3.663971 4.679931 3.250989 3.894510 1.948767 6 7 8 9 10 6 H 0.000000 7 H 1.796268 0.000000 8 C 2.627689 2.627792 0.000000 9 H 2.378695 2.978834 1.090469 0.000000 10 H 3.623120 3.623032 1.089833 1.784005 0.000000 11 H 2.978225 2.378515 1.090476 1.789196 1.784011 12 C 2.677319 3.406688 2.469230 2.691066 2.688392 13 H 2.439595 3.681525 2.671829 2.430432 3.005564 14 H 3.015545 3.678694 3.406135 3.671019 3.685489 15 H 3.665317 4.215568 2.699326 3.047849 2.458073 16 N 2.111991 2.111925 1.506185 2.129970 2.121848 17 O 2.086498 2.086485 3.646839 3.935859 4.437640 18 H 2.389879 2.389896 4.386292 4.559635 5.266472 11 12 13 14 15 11 H 0.000000 12 C 3.415156 0.000000 13 H 3.671463 1.090516 0.000000 14 H 4.230852 1.087687 1.786699 0.000000 15 H 3.689362 1.089789 1.786947 1.793041 0.000000 16 N 2.129963 1.512287 2.128787 2.125595 2.124419 17 O 3.935772 2.781995 3.174681 2.404941 3.757076 18 H 4.559468 3.663877 3.894130 3.251048 4.679941 16 17 18 16 N 0.000000 17 O 2.325159 0.000000 18 H 3.196174 0.967475 0.000000 Symmetry turned off by external request. Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5734587 2.7357778 2.7259232 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.34189 -14.64138 -10.46952 -10.41282 -10.40387 Alpha occ. eigenvalues -- -10.40386 -1.23886 -1.17383 -0.92215 -0.91705 Alpha occ. eigenvalues -- -0.90693 -0.79692 -0.73183 -0.69966 -0.69919 Alpha occ. eigenvalues -- -0.66102 -0.63921 -0.60271 -0.58960 -0.58421 Alpha occ. eigenvalues -- -0.57461 -0.57120 -0.57099 -0.54091 -0.46628 Alpha virt. eigenvalues -- -0.11992 -0.09179 -0.06443 -0.06433 -0.05991 Alpha virt. eigenvalues -- -0.04475 -0.02452 -0.01987 -0.01404 -0.00498 Alpha virt. eigenvalues -- -0.00467 0.00336 0.01532 0.02202 0.04011 Alpha virt. eigenvalues -- 0.05268 0.06475 0.29041 0.29934 0.30278 Alpha virt. eigenvalues -- 0.32440 0.33189 0.37565 0.42041 0.42702 Alpha virt. eigenvalues -- 0.47073 0.52043 0.55409 0.55677 0.57981 Alpha virt. eigenvalues -- 0.62192 0.62456 0.63979 0.67185 0.67429 Alpha virt. eigenvalues -- 0.69162 0.70029 0.71264 0.72178 0.72899 Alpha virt. eigenvalues -- 0.73568 0.74559 0.75321 0.78065 0.78476 Alpha virt. eigenvalues -- 0.84835 0.89322 1.00390 1.04521 1.13613 Alpha virt. eigenvalues -- 1.16078 1.24946 1.28008 1.29343 1.31150 Alpha virt. eigenvalues -- 1.31228 1.41965 1.44995 1.56043 1.62153 Alpha virt. eigenvalues -- 1.62394 1.63681 1.64524 1.65712 1.67054 Alpha virt. eigenvalues -- 1.68232 1.70871 1.76666 1.79018 1.82915 Alpha virt. eigenvalues -- 1.82931 1.84637 1.86853 1.86991 1.88236 Alpha virt. eigenvalues -- 1.91259 1.91981 1.92636 1.92946 1.93539 Alpha virt. eigenvalues -- 1.97071 2.09943 2.11727 2.15815 2.21489 Alpha virt. eigenvalues -- 2.23425 2.23956 2.35180 2.37440 2.40693 Alpha virt. eigenvalues -- 2.43394 2.45105 2.46871 2.46969 2.47493 Alpha virt. eigenvalues -- 2.49904 2.50755 2.54043 2.63361 2.67346 Alpha virt. eigenvalues -- 2.68967 2.70141 2.71337 2.74377 2.74611 Alpha virt. eigenvalues -- 2.75407 2.83452 2.98219 3.04610 3.05590 Alpha virt. eigenvalues -- 3.07431 3.21437 3.22078 3.23066 3.24388 Alpha virt. eigenvalues -- 3.24901 3.28046 3.31199 3.32484 3.83875 Alpha virt. eigenvalues -- 4.00484 4.32685 4.33582 4.34327 4.34530 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.939521 0.390357 0.390755 0.387622 -0.038959 0.005101 2 H 0.390357 0.505804 -0.021762 -0.024496 0.003904 -0.000136 3 H 0.390755 -0.021762 0.467667 -0.021474 -0.005759 0.000275 4 H 0.387622 -0.024496 -0.021474 0.510642 -0.002215 -0.000080 5 C -0.038959 0.003904 -0.005759 -0.002215 4.703085 0.385492 6 H 0.005101 -0.000136 0.000275 -0.000080 0.385492 0.577858 7 H -0.007940 -0.000082 -0.000193 0.004100 0.385492 -0.046734 8 C -0.042130 -0.003228 0.003522 -0.002980 -0.041641 -0.001162 9 H 0.004010 0.000021 -0.000179 0.000014 -0.003427 0.004543 10 H -0.003015 0.003154 0.000018 -0.000422 0.003578 -0.000104 11 H -0.003443 -0.000391 0.000012 0.003297 -0.003425 -0.000774 12 C -0.046386 -0.003538 -0.002389 0.003830 -0.038958 -0.007938 13 H 0.003830 0.000046 0.000030 -0.000202 -0.002211 0.004098 14 H -0.002387 -0.000408 0.002610 0.000030 -0.005760 -0.000192 15 H -0.003541 0.003268 -0.000407 0.000046 0.003904 -0.000082 16 N 0.228414 -0.029383 -0.027521 -0.029485 0.221576 -0.036485 17 O -0.002425 0.000195 0.010300 -0.000689 0.251839 -0.035976 18 H 0.000177 0.000000 -0.000243 -0.000026 -0.019185 -0.002098 7 8 9 10 11 12 1 C -0.007940 -0.042130 0.004010 -0.003015 -0.003443 -0.046386 2 H -0.000082 -0.003228 0.000021 0.003154 -0.000391 -0.003538 3 H -0.000193 0.003522 -0.000179 0.000018 0.000012 -0.002389 4 H 0.004100 -0.002980 0.000014 -0.000422 0.003297 0.003830 5 C 0.385492 -0.041641 -0.003427 0.003578 -0.003425 -0.038958 6 H -0.046734 -0.001162 0.004543 -0.000104 -0.000774 -0.007938 7 H 0.577869 -0.001171 -0.000773 -0.000104 0.004546 0.005102 8 C -0.001171 4.919833 0.389002 0.392239 0.389000 -0.042129 9 H -0.000773 0.389002 0.502754 -0.022782 -0.023728 -0.003441 10 H -0.000104 0.392239 -0.022782 0.493771 -0.022782 -0.003016 11 H 0.004546 0.389000 -0.023728 -0.022782 0.502764 0.004010 12 C 0.005102 -0.042129 -0.003441 -0.003016 0.004010 4.939489 13 H -0.000080 -0.002982 0.003298 -0.000422 0.000014 0.387622 14 H 0.000275 0.003521 0.000012 0.000018 -0.000179 0.390759 15 H -0.000135 -0.003226 -0.000392 0.003154 0.000021 0.390354 16 N -0.036485 0.240339 -0.028894 -0.028206 -0.028896 0.228408 17 O -0.035975 0.002133 0.000007 -0.000078 0.000007 -0.002417 18 H -0.002098 -0.000130 -0.000003 0.000004 -0.000003 0.000177 13 14 15 16 17 18 1 C 0.003830 -0.002387 -0.003541 0.228414 -0.002425 0.000177 2 H 0.000046 -0.000408 0.003268 -0.029383 0.000195 0.000000 3 H 0.000030 0.002610 -0.000407 -0.027521 0.010300 -0.000243 4 H -0.000202 0.000030 0.000046 -0.029485 -0.000689 -0.000026 5 C -0.002211 -0.005760 0.003904 0.221576 0.251839 -0.019185 6 H 0.004098 -0.000192 -0.000082 -0.036485 -0.035976 -0.002098 7 H -0.000080 0.000275 -0.000135 -0.036485 -0.035975 -0.002098 8 C -0.002982 0.003521 -0.003226 0.240339 0.002133 -0.000130 9 H 0.003298 0.000012 -0.000392 -0.028894 0.000007 -0.000003 10 H -0.000422 0.000018 0.003154 -0.028206 -0.000078 0.000004 11 H 0.000014 -0.000179 0.000021 -0.028896 0.000007 -0.000003 12 C 0.387622 0.390759 0.390354 0.228408 -0.002417 0.000177 13 H 0.510639 -0.021473 -0.024497 -0.029482 -0.000690 -0.000026 14 H -0.021473 0.467665 -0.021764 -0.027517 0.010295 -0.000243 15 H -0.024497 -0.021764 0.505822 -0.029386 0.000195 0.000000 16 N -0.029482 -0.027517 -0.029386 6.878192 -0.060061 0.004694 17 O -0.000690 0.010295 0.000195 -0.060061 8.082745 0.299669 18 H -0.000026 -0.000243 0.000000 0.004694 0.299669 0.356673 Mulliken charges: 1 1 C -0.199563 2 H 0.176674 3 H 0.204738 4 H 0.172488 5 C 0.202671 6 H 0.154394 7 H 0.154386 8 C -0.198809 9 H 0.179957 10 H 0.184996 11 H 0.179950 12 C -0.199539 13 H 0.172488 14 H 0.204737 15 H 0.176666 16 N -0.409823 17 O -0.519073 18 H 0.362662 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.354337 5 C 0.511451 8 C 0.346094 12 C 0.354353 16 N -0.409823 17 O -0.156411 Electronic spatial extent (au): = 2012.4359 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -11.5170 Y= 5.7143 Z= 0.4563 Tot= 12.8648 Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.4218 YY= -16.8971 ZZ= -31.7973 XY= -15.7175 XZ= -1.8082 YZ= 1.6492 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 13.9503 YY= 0.4750 ZZ= -14.4252 XY= -15.7175 XZ= -1.8082 YZ= 1.6492 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 170.5025 YYY= -97.9621 ZZZ= 18.9906 XYY= 45.0768 XXY= 7.3857 XXZ= 12.0913 XZZ= 82.7019 YZZ= -36.5420 YYZ= 1.2737 XYZ= -2.8742 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1219.2457 YYYY= -502.6606 ZZZZ= -219.2519 XXXY= 155.4266 XXXZ= -64.2422 YYYX= 246.8810 YYYZ= -1.8040 ZZZX= -49.0715 ZZZY= -7.5806 XXYY= -241.0850 XXZZ= -283.9323 YYZZ= -116.3144 XXYZ= 0.6207 YYXZ= -4.4752 ZZXY= 97.6456 N-N= 2.860244706309D+02 E-N=-1.234261714552D+03 KE= 2.866391937512D+02 1\1\GINC-CX1-15-35-1\FOpt\RB3LYP\6-31G(d,p)\C4H12N1O1(1+)\SCAN-USER-1\ 27-Jan-2014\0\\# opt=tight b3lyp/6-31g(d,p) nosymm geom=connectivity i nt=ultrafine scf=conver=9\\N(CH3)3(CH2OH) + Optimisation\\1,1\C,-4.077 9309141,1.485013587,-0.0073463125\H,-4.4224102617,2.5186806214,-0.0293 147275\H,-4.4241215592,0.9426229195,-0.884290417\H,-4.4261097601,0.993 4436571,0.9017020712\C,-2.0533889862,0.0545967132,0.0019769193\H,-0.95 79974183,0.117505005,0.0310835096\H,-2.4248800934,-0.4010059411,0.9288 47472\C,-2.0564107397,2.1837495619,1.2264367704\H,-0.9660003282,2.1802 447684,1.2156639295\H,-2.4226603992,3.2101869314,1.2214961699\H,-2.426 7133085,1.6633421669,2.1102869518\C,-2.0604081226,2.1983906039,-1.2427 462995\H,-0.9703861801,2.2151122518,-1.2145135983\H,-2.405504425,1.656 626654,-2.120506939\H,-2.45063149,3.2158997825,-1.2364107137\N,-2.5656 390238,1.4866224066,-0.0077810642\O,-2.5482906159,-0.5388988532,-1.149 4151104\H,-2.257971414,-1.4599821761,-1.2071093814\\Version=ES64L-G09R evD.01\HF=-289.3932173\RMSD=4.920e-10\RMSF=1.082e-06\Dipole=0.3002457, 0.0813467,0.5375505\Quadrupole=10.3716831,0.3531341,-10.7248172,-11.68 55774,-1.3443497,1.22613\PG=C01 [X(C4H12N1O1)]\\@ THOSE WHO TRY TO PASS CHEMISTRY OFF AS A NEW SCIENCE SHOW HOW LITTLE KNOWLEDGE THEY HAVE OF THE CHARACTER AND LITERATURE OF THE ANCIENTS. -- NICOLAS LEFEVRE "COURS DE CHYMIE" J.-N.LELOUP, PARIS, 1751 Job cpu time: 0 days 0 hours 24 minutes 33.6 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Mon Jan 27 16:23:22 2014.