Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/79984/Gau-18422.inp" -scrdir="/home/scan-user-1/run/79984/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 18423. 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 13-Oct-2013 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.5412635.cx1b/rwf ----------------------------------------------- # opt b3lyp/6-31g(d,p) geom=connectivity nosymm ----------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=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=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/30=1/1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(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=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7/30=1/1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-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)]+ opimisation ----------------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 N 0.13115 0.34426 0. C 0.62116 1.03722 -1.20025 H 1.69115 1.0389 -1.19927 H 0.26608 0.53169 -2.0739 C 0.62116 1.03722 1.20025 H 0.26485 2.04615 1.20004 H 0.26414 0.53306 2.0739 H 1.69116 1.03684 1.20046 C 0.62113 -1.04167 0. H 0.2647 -1.54599 0.8738 H 0.26422 -1.54616 -0.8735 H 1.69113 -1.04169 -0.00029 C -1.33885 0.34428 0. H -1.69553 -0.15992 -0.87377 H -1.69553 -0.16032 0.87354 H -1.69551 1.35309 0.00023 O 0.14237 2.38469 -1.20156 H 0.4622 2.83765 -1.98522 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.47 estimate D2E/DX2 ! ! R2 R(1,5) 1.47 estimate D2E/DX2 ! ! R3 R(1,9) 1.47 estimate D2E/DX2 ! ! R4 R(1,13) 1.47 estimate D2E/DX2 ! ! R5 R(2,3) 1.07 estimate D2E/DX2 ! ! R6 R(2,4) 1.07 estimate D2E/DX2 ! ! R7 R(2,17) 1.43 estimate D2E/DX2 ! ! R8 R(5,6) 1.07 estimate D2E/DX2 ! ! R9 R(5,7) 1.07 estimate D2E/DX2 ! ! R10 R(5,8) 1.07 estimate D2E/DX2 ! ! R11 R(9,10) 1.07 estimate D2E/DX2 ! ! R12 R(9,11) 1.07 estimate D2E/DX2 ! ! R13 R(9,12) 1.07 estimate D2E/DX2 ! ! R14 R(13,14) 1.07 estimate D2E/DX2 ! ! R15 R(13,15) 1.07 estimate D2E/DX2 ! ! R16 R(13,16) 1.07 estimate D2E/DX2 ! ! R17 R(17,18) 0.96 estimate D2E/DX2 ! ! A1 A(2,1,5) 109.4713 estimate D2E/DX2 ! ! A2 A(2,1,9) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,13) 109.4712 estimate D2E/DX2 ! ! A4 A(5,1,9) 109.4712 estimate D2E/DX2 ! ! A5 A(5,1,13) 109.4712 estimate D2E/DX2 ! ! A6 A(9,1,13) 109.4712 estimate D2E/DX2 ! ! A7 A(1,2,3) 109.4712 estimate D2E/DX2 ! ! A8 A(1,2,4) 109.4712 estimate D2E/DX2 ! ! A9 A(1,2,17) 109.4712 estimate D2E/DX2 ! ! A10 A(3,2,4) 109.4712 estimate D2E/DX2 ! ! A11 A(3,2,17) 109.4713 estimate D2E/DX2 ! ! A12 A(4,2,17) 109.4712 estimate D2E/DX2 ! ! A13 A(1,5,6) 109.4712 estimate D2E/DX2 ! ! A14 A(1,5,7) 109.4712 estimate D2E/DX2 ! ! A15 A(1,5,8) 109.4712 estimate D2E/DX2 ! ! A16 A(6,5,7) 109.4713 estimate D2E/DX2 ! ! A17 A(6,5,8) 109.4712 estimate D2E/DX2 ! ! A18 A(7,5,8) 109.4712 estimate D2E/DX2 ! ! A19 A(1,9,10) 109.4712 estimate D2E/DX2 ! ! A20 A(1,9,11) 109.4712 estimate D2E/DX2 ! ! A21 A(1,9,12) 109.4712 estimate D2E/DX2 ! ! A22 A(10,9,11) 109.4713 estimate D2E/DX2 ! ! A23 A(10,9,12) 109.4712 estimate D2E/DX2 ! ! A24 A(11,9,12) 109.4712 estimate D2E/DX2 ! ! A25 A(1,13,14) 109.4712 estimate D2E/DX2 ! ! A26 A(1,13,15) 109.4712 estimate D2E/DX2 ! ! A27 A(1,13,16) 109.4712 estimate D2E/DX2 ! ! A28 A(14,13,15) 109.4713 estimate D2E/DX2 ! ! A29 A(14,13,16) 109.4712 estimate D2E/DX2 ! ! A30 A(15,13,16) 109.4712 estimate D2E/DX2 ! ! A31 A(2,17,18) 109.5 estimate D2E/DX2 ! ! D1 D(5,1,2,3) 59.8889 estimate D2E/DX2 ! ! D2 D(5,1,2,4) 179.8889 estimate D2E/DX2 ! ! D3 D(5,1,2,17) -60.1111 estimate D2E/DX2 ! ! D4 D(9,1,2,3) -60.1111 estimate D2E/DX2 ! ! D5 D(9,1,2,4) 59.8889 estimate D2E/DX2 ! ! D6 D(9,1,2,17) 179.8889 estimate D2E/DX2 ! ! D7 D(13,1,2,3) 179.8889 estimate D2E/DX2 ! ! D8 D(13,1,2,4) -60.1111 estimate D2E/DX2 ! ! D9 D(13,1,2,17) 59.8889 estimate D2E/DX2 ! ! D10 D(2,1,5,6) 59.9761 estimate D2E/DX2 ! ! D11 D(2,1,5,7) 179.9761 estimate D2E/DX2 ! ! D12 D(2,1,5,8) -60.0239 estimate D2E/DX2 ! ! D13 D(9,1,5,6) 179.9761 estimate D2E/DX2 ! ! D14 D(9,1,5,7) -60.0239 estimate D2E/DX2 ! ! D15 D(9,1,5,8) 59.9761 estimate D2E/DX2 ! ! D16 D(13,1,5,6) -60.0239 estimate D2E/DX2 ! ! D17 D(13,1,5,7) 59.9761 estimate D2E/DX2 ! ! D18 D(13,1,5,8) 179.9761 estimate D2E/DX2 ! ! D19 D(2,1,9,10) 179.9834 estimate D2E/DX2 ! ! D20 D(2,1,9,11) -60.0166 estimate D2E/DX2 ! ! D21 D(2,1,9,12) 59.9834 estimate D2E/DX2 ! ! D22 D(5,1,9,10) 59.9833 estimate D2E/DX2 ! ! D23 D(5,1,9,11) 179.9834 estimate D2E/DX2 ! ! D24 D(5,1,9,12) -60.0166 estimate D2E/DX2 ! ! D25 D(13,1,9,10) -60.0166 estimate D2E/DX2 ! ! D26 D(13,1,9,11) 59.9834 estimate D2E/DX2 ! ! D27 D(13,1,9,12) 179.9834 estimate D2E/DX2 ! ! D28 D(2,1,13,14) 59.987 estimate D2E/DX2 ! ! D29 D(2,1,13,15) 179.987 estimate D2E/DX2 ! ! D30 D(2,1,13,16) -60.013 estimate D2E/DX2 ! ! D31 D(5,1,13,14) 179.987 estimate D2E/DX2 ! ! D32 D(5,1,13,15) -60.013 estimate D2E/DX2 ! ! D33 D(5,1,13,16) 59.987 estimate D2E/DX2 ! ! D34 D(9,1,13,14) -60.013 estimate D2E/DX2 ! ! D35 D(9,1,13,15) 59.987 estimate D2E/DX2 ! ! D36 D(9,1,13,16) 179.987 estimate D2E/DX2 ! ! D37 D(1,2,17,18) 179.9958 estimate D2E/DX2 ! ! D38 D(3,2,17,18) 59.9958 estimate D2E/DX2 ! ! D39 D(4,2,17,18) -60.0042 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 7 0 0.131148 0.344262 0.000000 2 6 0 0.621156 1.037221 -1.200250 3 1 0 1.691154 1.038902 -1.199272 4 1 0 0.266081 0.531694 -2.073900 5 6 0 0.621156 1.037221 1.200250 6 1 0 0.264845 2.046152 1.200040 7 1 0 0.264140 0.533064 2.073901 8 1 0 1.691156 1.036843 1.200461 9 6 0 0.621131 -1.041673 0.000000 10 1 0 0.264697 -1.545987 0.873798 11 1 0 0.264219 -1.546156 -0.873505 12 1 0 1.691131 -1.041686 -0.000293 13 6 0 -1.338852 0.344280 0.000000 14 1 0 -1.695525 -0.159920 -0.873766 15 1 0 -1.695525 -0.160316 0.873537 16 1 0 -1.695507 1.353090 0.000229 17 8 0 0.142372 2.384686 -1.201558 18 1 0 0.462204 2.837652 -1.985223 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.470000 0.000000 3 H 2.086720 1.070000 0.000000 4 H 2.086720 1.070000 1.747303 0.000000 5 C 1.470000 2.400500 2.627281 3.331921 0.000000 6 H 2.086720 2.627983 2.967425 3.607252 1.070000 7 H 2.086720 3.331922 3.606370 4.147802 1.070000 8 H 2.086720 2.628367 2.399734 3.606585 1.070000 9 C 1.470000 2.400500 2.629067 2.627281 2.400500 10 H 2.086720 3.331921 3.607499 3.606339 2.628040 11 H 2.086720 2.628307 2.970655 2.399669 3.331921 12 H 2.086720 2.628040 2.401332 2.967514 2.628308 13 C 1.470000 2.400500 3.331920 2.629068 2.400500 14 H 2.086720 2.628069 3.607315 2.401365 3.331921 15 H 2.086720 3.331921 4.147802 3.607515 2.628278 16 H 2.086720 2.628279 3.606521 2.970612 2.628070 17 O 2.367952 1.430000 2.051796 2.051796 2.795279 18 H 3.204325 1.970533 2.315932 2.315981 3.662521 6 7 8 9 10 6 H 0.000000 7 H 1.747303 0.000000 8 H 1.747303 1.747303 0.000000 9 C 3.331921 2.628366 2.627982 0.000000 10 H 3.606923 2.400563 2.968586 1.070000 0.000000 11 H 4.147802 3.606988 3.606850 1.070000 1.747303 12 H 3.606915 2.969583 2.400436 1.070000 1.747303 13 C 2.628366 2.627982 3.331921 2.400500 2.628308 14 H 3.607003 3.606834 4.147803 2.628279 2.969450 15 H 2.969538 2.400403 3.606893 2.628070 2.400532 16 H 2.400596 2.968632 3.606945 3.331922 3.606961 17 O 2.428431 3.764567 3.159922 3.662361 4.446601 18 H 3.288057 4.671920 3.860287 4.360680 5.237298 11 12 13 14 15 11 H 0.000000 12 H 1.747303 0.000000 13 C 2.628040 3.331922 0.000000 14 H 2.400468 3.606924 1.070000 0.000000 15 H 2.968721 3.606914 1.070000 1.747303 0.000000 16 H 3.606877 4.147803 1.070000 1.747303 1.747303 17 O 3.946389 3.947369 2.793031 3.156000 3.763100 18 H 4.526906 4.527634 3.660849 3.857015 4.670772 16 17 18 16 H 0.000000 17 O 2.426166 0.000000 18 H 3.286587 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): 4.8364256 2.7644843 2.7608938 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 290.1988966026 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= 4.36D-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=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -289.383375626 A.U. after 12 cycles NFock= 12 Conv=0.56D-08 -V/T= 2.0077 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.33473 -14.64892 -10.46453 -10.41033 -10.39953 Alpha occ. eigenvalues -- -10.39948 -1.24300 -1.18788 -0.93979 -0.93545 Alpha occ. eigenvalues -- -0.92465 -0.80688 -0.73451 -0.71521 -0.71357 Alpha occ. eigenvalues -- -0.66935 -0.64631 -0.61285 -0.59753 -0.59120 Alpha occ. eigenvalues -- -0.58098 -0.57932 -0.57675 -0.53708 -0.46174 Alpha virt. eigenvalues -- -0.11614 -0.09234 -0.05965 -0.05825 -0.04659 Alpha virt. eigenvalues -- -0.03880 -0.01961 -0.01336 -0.00462 -0.00438 Alpha virt. eigenvalues -- 0.00221 0.00610 0.02265 0.02784 0.04700 Alpha virt. eigenvalues -- 0.05519 0.05812 0.29105 0.29866 0.30448 Alpha virt. eigenvalues -- 0.32014 0.32623 0.39672 0.42460 0.43124 Alpha virt. eigenvalues -- 0.47391 0.52485 0.55968 0.56523 0.58298 Alpha virt. eigenvalues -- 0.62551 0.63179 0.63812 0.68525 0.69650 Alpha virt. eigenvalues -- 0.70057 0.70381 0.71470 0.72807 0.73696 Alpha virt. eigenvalues -- 0.73896 0.74637 0.76062 0.79286 0.79833 Alpha virt. eigenvalues -- 0.85282 0.89246 1.00487 1.04210 1.12426 Alpha virt. eigenvalues -- 1.15994 1.27778 1.29695 1.30085 1.31881 Alpha virt. eigenvalues -- 1.32021 1.43993 1.46271 1.56670 1.63640 Alpha virt. eigenvalues -- 1.64369 1.64912 1.65415 1.66473 1.71134 Alpha virt. eigenvalues -- 1.71503 1.73034 1.78718 1.78781 1.83446 Alpha virt. eigenvalues -- 1.83931 1.85286 1.89857 1.91098 1.91308 Alpha virt. eigenvalues -- 1.93275 1.94394 1.94929 1.96571 1.97925 Alpha virt. eigenvalues -- 1.98331 2.09935 2.12082 2.16926 2.22671 Alpha virt. eigenvalues -- 2.24733 2.24886 2.37781 2.37996 2.42972 Alpha virt. eigenvalues -- 2.44833 2.46561 2.50207 2.50852 2.51694 Alpha virt. eigenvalues -- 2.52990 2.53067 2.58231 2.66425 2.70317 Alpha virt. eigenvalues -- 2.71295 2.74090 2.77218 2.80330 2.81175 Alpha virt. eigenvalues -- 2.82209 2.87039 3.04065 3.09195 3.09933 Alpha virt. eigenvalues -- 3.13446 3.24830 3.25513 3.26403 3.27988 Alpha virt. eigenvalues -- 3.28637 3.30089 3.36810 3.39565 3.81709 Alpha virt. eigenvalues -- 4.05507 4.35151 4.35571 4.35995 4.36242 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.804781 0.233285 -0.036337 -0.036359 0.240146 -0.027888 2 C 0.233285 4.719682 0.392335 0.392322 -0.044923 -0.006341 3 H -0.036337 0.392335 0.560280 -0.043638 -0.009046 -0.000252 4 H -0.036359 0.392322 -0.043638 0.560347 0.005945 0.000337 5 C 0.240146 -0.044923 -0.009046 0.005945 4.944972 0.394121 6 H -0.027888 -0.006341 -0.000252 0.000337 0.394121 0.463734 7 H -0.030075 0.004724 -0.000045 -0.000175 0.394266 -0.022561 8 H -0.030276 -0.002794 0.004252 -0.000071 0.391355 -0.021409 9 C 0.253801 -0.046659 -0.001817 -0.001780 -0.048210 0.004136 10 H -0.028247 0.004148 -0.000084 -0.000081 -0.003738 0.000054 11 H -0.029942 -0.003430 -0.000852 0.004512 0.004914 -0.000225 12 H -0.029946 -0.003401 0.004504 -0.000861 -0.004176 0.000022 13 C 0.240098 -0.044933 0.005951 -0.009042 -0.053245 -0.003169 14 H -0.030282 -0.002759 -0.000071 0.004239 0.004617 0.000069 15 H -0.030089 0.004727 -0.000174 -0.000047 -0.004111 -0.000514 16 H -0.027862 -0.006375 0.000335 -0.000240 -0.003151 0.003021 17 O -0.050117 0.236683 -0.035936 -0.035967 -0.002172 0.010335 18 H 0.004228 -0.017239 -0.002158 -0.002161 0.000224 -0.000241 7 8 9 10 11 12 1 N -0.030075 -0.030276 0.253801 -0.028247 -0.029942 -0.029946 2 C 0.004724 -0.002794 -0.046659 0.004148 -0.003430 -0.003401 3 H -0.000045 0.004252 -0.001817 -0.000084 -0.000852 0.004504 4 H -0.000175 -0.000071 -0.001780 -0.000081 0.004512 -0.000861 5 C 0.394266 0.391355 -0.048210 -0.003738 0.004914 -0.004176 6 H -0.022561 -0.021409 0.004136 0.000054 -0.000225 0.000022 7 H 0.503546 -0.024897 -0.004123 0.003413 0.000071 -0.000538 8 H -0.024897 0.506683 -0.003612 -0.000503 0.000008 0.003539 9 C -0.004123 -0.003612 4.918358 0.396274 0.392436 0.392425 10 H 0.003413 -0.000503 0.396274 0.487528 -0.022886 -0.022899 11 H 0.000071 0.000008 0.392436 -0.022886 0.499498 -0.024336 12 H -0.000538 0.003539 0.392425 -0.022899 -0.024336 0.499557 13 C -0.004101 0.004618 -0.048223 -0.003753 -0.004168 0.004915 14 H 0.000061 -0.000259 -0.003610 -0.000501 0.003538 0.000008 15 H 0.003275 0.000061 -0.004122 0.003412 -0.000540 0.000072 16 H -0.000515 0.000068 0.004133 0.000053 0.000023 -0.000225 17 O 0.000210 -0.000839 0.002048 -0.000077 -0.000007 -0.000007 18 H -0.000002 -0.000022 -0.000123 0.000004 -0.000004 -0.000004 13 14 15 16 17 18 1 N 0.240098 -0.030282 -0.030089 -0.027862 -0.050117 0.004228 2 C -0.044933 -0.002759 0.004727 -0.006375 0.236683 -0.017239 3 H 0.005951 -0.000071 -0.000174 0.000335 -0.035936 -0.002158 4 H -0.009042 0.004239 -0.000047 -0.000240 -0.035967 -0.002161 5 C -0.053245 0.004617 -0.004111 -0.003151 -0.002172 0.000224 6 H -0.003169 0.000069 -0.000514 0.003021 0.010335 -0.000241 7 H -0.004101 0.000061 0.003275 -0.000515 0.000210 -0.000002 8 H 0.004618 -0.000259 0.000061 0.000068 -0.000839 -0.000022 9 C -0.048223 -0.003610 -0.004122 0.004133 0.002048 -0.000123 10 H -0.003753 -0.000501 0.003412 0.000053 -0.000077 0.000004 11 H -0.004168 0.003538 -0.000540 0.000023 -0.000007 -0.000004 12 H 0.004915 0.000008 0.000072 -0.000225 -0.000007 -0.000004 13 C 4.944940 0.391355 0.394249 0.394125 -0.002168 0.000226 14 H 0.391355 0.506680 -0.024909 -0.021387 -0.000849 -0.000022 15 H 0.394249 -0.024909 0.503646 -0.022570 0.000214 -0.000002 16 H 0.394125 -0.021387 -0.022570 0.463643 0.010336 -0.000240 17 O -0.002168 -0.000849 0.000214 0.010336 8.105548 0.299313 18 H 0.000226 -0.000022 -0.000002 -0.000240 0.299313 0.359678 Mulliken charges: 1 1 N -0.388919 2 C 0.190950 3 H 0.162754 4 H 0.162721 5 C -0.207789 6 H 0.206770 7 H 0.177466 8 H 0.174096 9 C -0.201332 10 H 0.187884 11 H 0.181391 12 H 0.181351 13 C -0.207676 14 H 0.174084 15 H 0.177424 16 H 0.206827 17 O -0.536546 18 H 0.358545 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.388919 2 C 0.516424 5 C 0.350543 9 C 0.349293 13 C 0.350659 17 O -0.178001 Electronic spatial extent (au): = 684.0975 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4813 Y= 1.6195 Z= -1.3669 Tot= 2.5857 Quadrupole moment (field-independent basis, Debye-Ang): XX= -30.5716 YY= -29.2401 ZZ= -26.1640 XY= 2.3347 XZ= -1.9690 YZ= -4.3416 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.9131 YY= -0.5815 ZZ= 2.4946 XY= 2.3347 XZ= -1.9690 YZ= -4.3416 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -13.9168 YYY= -56.9136 ZZZ= 6.9570 XYY= 2.5161 XXY= -20.2057 XXZ= 5.5503 XZZ= 0.3754 YZZ= -5.8091 YYZ= -7.8778 XYZ= -5.1267 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -169.3930 YYYY= -332.7884 ZZZZ= -189.7534 XXXY= -9.8029 XXXZ= 2.5500 YYYX= 3.6976 YYYZ= -1.1452 ZZZX= -5.1572 ZZZY= 11.3187 XXYY= -90.2260 XXZZ= -65.9012 YYZZ= -52.1692 XXYZ= 13.7389 YYXZ= -13.1575 ZZXY= 12.0717 N-N= 2.901988966026D+02 E-N=-1.242747335561D+03 KE= 2.871757911867D+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 7 -0.002875809 0.005175896 0.001720801 2 6 -0.001911945 0.043606750 -0.022247728 3 1 0.018101892 -0.005900945 0.004013544 4 1 -0.006498801 -0.014647239 -0.011037822 5 6 0.003309176 0.008717456 0.011624469 6 1 -0.004173159 0.012693607 -0.001359400 7 1 -0.005076997 -0.008036482 0.011037600 8 1 0.014854522 -0.000369880 -0.000328155 9 6 0.005481539 -0.007967068 -0.004319528 10 1 -0.005300140 -0.005612402 0.011855904 11 1 -0.005214010 -0.007296798 -0.012037320 12 1 0.014998410 -0.000102003 0.000307810 13 6 -0.014813590 0.002400244 0.000585249 14 1 -0.004433293 -0.007240483 -0.012208063 15 1 -0.003479862 -0.007538584 0.011982661 16 1 -0.003398986 0.012904758 -0.000975641 17 8 -0.002691982 -0.022905933 0.017676796 18 1 0.003123036 0.002119106 -0.006291179 ------------------------------------------------------------------- Cartesian Forces: Max 0.043606750 RMS 0.010996733 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026227879 RMS 0.008248778 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 --- 0.00766 0.00766 0.00766 0.00766 0.01295 Eigenvalues --- 0.05172 0.05172 0.05172 0.05433 0.06065 Eigenvalues --- 0.06065 0.06065 0.06065 0.06065 0.06065 Eigenvalues --- 0.06142 0.11248 0.13719 0.14614 0.14614 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.22074 0.35740 0.35740 0.35740 0.35740 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=-1.73069004D-02 EMin= 7.65814473D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03919668 RMS(Int)= 0.00099588 Iteration 2 RMS(Cart)= 0.00089329 RMS(Int)= 0.00065078 Iteration 3 RMS(Cart)= 0.00000079 RMS(Int)= 0.00065078 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77790 0.01905 0.00000 0.05085 0.05085 2.82874 R2 2.77790 0.02623 0.00000 0.07000 0.07000 2.84789 R3 2.77790 0.02310 0.00000 0.06165 0.06165 2.83954 R4 2.77790 0.02613 0.00000 0.06973 0.06973 2.84763 R5 2.02201 0.01810 0.00000 0.04645 0.04645 2.06846 R6 2.02201 0.01809 0.00000 0.04643 0.04643 2.06844 R7 2.70231 -0.01975 0.00000 -0.04623 -0.04623 2.65607 R8 2.02201 0.01336 0.00000 0.03429 0.03429 2.05629 R9 2.02201 0.01449 0.00000 0.03719 0.03719 2.05920 R10 2.02201 0.01486 0.00000 0.03813 0.03813 2.06014 R11 2.02201 0.01410 0.00000 0.03618 0.03618 2.05819 R12 2.02201 0.01501 0.00000 0.03852 0.03852 2.06053 R13 2.02201 0.01499 0.00000 0.03848 0.03848 2.06049 R14 2.02201 0.01486 0.00000 0.03813 0.03813 2.06014 R15 2.02201 0.01450 0.00000 0.03721 0.03721 2.05921 R16 2.02201 0.01330 0.00000 0.03415 0.03415 2.05616 R17 1.81414 0.00718 0.00000 0.01255 0.01255 1.82669 A1 1.91063 0.00060 0.00000 0.00198 0.00200 1.91263 A2 1.91063 -0.00234 0.00000 -0.02066 -0.02064 1.88999 A3 1.91063 0.00056 0.00000 0.00154 0.00156 1.91219 A4 1.91063 0.00101 0.00000 0.00804 0.00799 1.91862 A5 1.91063 -0.00082 0.00000 0.00130 0.00124 1.91188 A6 1.91063 0.00100 0.00000 0.00780 0.00775 1.91838 A7 1.91063 -0.00142 0.00000 -0.02794 -0.02731 1.88333 A8 1.91063 -0.00146 0.00000 -0.02816 -0.02752 1.88311 A9 1.91063 -0.01829 0.00000 -0.07950 -0.07956 1.83108 A10 1.91063 0.00065 0.00000 0.01683 0.01433 1.92496 A11 1.91063 0.01025 0.00000 0.05931 0.05688 1.96751 A12 1.91063 0.01027 0.00000 0.05947 0.05703 1.96767 A13 1.91063 -0.00100 0.00000 -0.00509 -0.00510 1.90553 A14 1.91063 -0.00160 0.00000 -0.00866 -0.00867 1.90196 A15 1.91063 -0.00031 0.00000 -0.00265 -0.00267 1.90796 A16 1.91063 0.00162 0.00000 0.01092 0.01091 1.92155 A17 1.91063 0.00054 0.00000 0.00234 0.00233 1.91296 A18 1.91063 0.00076 0.00000 0.00313 0.00311 1.91374 A19 1.91063 -0.00204 0.00000 -0.01306 -0.01307 1.89757 A20 1.91063 0.00054 0.00000 0.00383 0.00382 1.91445 A21 1.91063 0.00049 0.00000 0.00356 0.00354 1.91418 A22 1.91063 0.00046 0.00000 0.00100 0.00100 1.91163 A23 1.91063 0.00051 0.00000 0.00135 0.00135 1.91198 A24 1.91063 0.00003 0.00000 0.00332 0.00329 1.91393 A25 1.91063 -0.00040 0.00000 -0.00322 -0.00324 1.90739 A26 1.91063 -0.00164 0.00000 -0.00888 -0.00890 1.90174 A27 1.91063 -0.00108 0.00000 -0.00547 -0.00548 1.90515 A28 1.91063 0.00081 0.00000 0.00338 0.00335 1.91399 A29 1.91063 0.00060 0.00000 0.00265 0.00264 1.91327 A30 1.91063 0.00170 0.00000 0.01154 0.01153 1.92216 A31 1.91114 -0.00278 0.00000 -0.01569 -0.01569 1.89544 D1 1.04526 0.00065 0.00000 0.00561 0.00605 1.05131 D2 3.13965 -0.00032 0.00000 -0.00813 -0.00853 3.13112 D3 -1.04914 0.00017 0.00000 -0.00122 -0.00120 -1.05034 D4 -1.04914 0.00049 0.00000 0.00721 0.00763 -1.04151 D5 1.04526 -0.00048 0.00000 -0.00653 -0.00695 1.03831 D6 3.13965 0.00001 0.00000 0.00037 0.00038 3.14003 D7 3.13965 0.00035 0.00000 0.00936 0.00976 -3.13377 D8 -1.04914 -0.00062 0.00000 -0.00438 -0.00482 -1.05395 D9 1.04526 -0.00013 0.00000 0.00253 0.00251 1.04777 D10 1.04678 0.00051 0.00000 0.00041 0.00041 1.04719 D11 3.14118 0.00089 0.00000 0.00537 0.00537 -3.13664 D12 -1.04761 0.00065 0.00000 0.00228 0.00229 -1.04532 D13 3.14118 -0.00138 0.00000 -0.01877 -0.01877 3.12240 D14 -1.04761 -0.00099 0.00000 -0.01381 -0.01381 -1.06143 D15 1.04678 -0.00123 0.00000 -0.01689 -0.01689 1.02989 D16 -1.04761 -0.00004 0.00000 -0.00349 -0.00350 -1.05111 D17 1.04678 0.00035 0.00000 0.00147 0.00146 1.04824 D18 3.14118 0.00011 0.00000 -0.00162 -0.00162 3.13956 D19 3.14130 0.00002 0.00000 0.00024 0.00024 3.14154 D20 -1.04749 -0.00032 0.00000 -0.00419 -0.00420 -1.05168 D21 1.04691 0.00035 0.00000 0.00440 0.00440 1.05131 D22 1.04691 0.00011 0.00000 0.00555 0.00558 1.05248 D23 3.14130 -0.00024 0.00000 0.00112 0.00114 -3.14074 D24 -1.04749 0.00043 0.00000 0.00971 0.00974 -1.03774 D25 -1.04749 -0.00011 0.00000 -0.00575 -0.00578 -1.05327 D26 1.04691 -0.00046 0.00000 -0.01017 -0.01021 1.03670 D27 3.14130 0.00021 0.00000 -0.00159 -0.00161 3.13969 D28 1.04697 -0.00067 0.00000 -0.00227 -0.00228 1.04469 D29 3.14137 -0.00092 0.00000 -0.00554 -0.00554 3.13583 D30 -1.04742 -0.00050 0.00000 -0.00019 -0.00020 -1.04763 D31 3.14137 -0.00010 0.00000 0.00190 0.00190 -3.13992 D32 -1.04742 -0.00035 0.00000 -0.00137 -0.00136 -1.04879 D33 1.04697 0.00007 0.00000 0.00397 0.00398 1.05095 D34 -1.04742 0.00125 0.00000 0.01732 0.01732 -1.03011 D35 1.04697 0.00099 0.00000 0.01405 0.01406 1.06103 D36 3.14137 0.00141 0.00000 0.01939 0.01940 -3.12242 D37 3.14152 0.00000 0.00000 -0.00023 -0.00022 3.14129 D38 1.04712 0.00667 0.00000 0.04636 0.04927 1.09639 D39 -1.04727 -0.00669 0.00000 -0.04699 -0.04989 -1.09716 Item Value Threshold Converged? Maximum Force 0.026228 0.000450 NO RMS Force 0.008249 0.000300 NO Maximum Displacement 0.108444 0.001800 NO RMS Displacement 0.039110 0.001200 NO Predicted change in Energy=-9.200737D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.132108 0.351847 -0.005822 2 6 0 0.640048 1.040999 -1.233746 3 1 0 1.733959 1.013939 -1.206699 4 1 0 0.268198 0.492889 -2.105177 5 6 0 0.635227 1.068834 1.220543 6 1 0 0.278070 2.096583 1.205491 7 1 0 0.264116 0.556440 2.107750 8 1 0 1.725374 1.060407 1.221424 9 6 0 0.638192 -1.062951 -0.015689 10 1 0 0.272524 -1.571271 0.875455 11 1 0 0.272704 -1.577674 -0.904742 12 1 0 1.728554 -1.062814 -0.014105 13 6 0 -1.374770 0.358015 -0.010656 14 1 0 -1.734119 -0.162967 -0.898311 15 1 0 -1.733800 -0.150718 0.883609 16 1 0 -1.727580 1.387223 -0.023131 17 8 0 0.126965 2.347099 -1.153910 18 1 0 0.425408 2.843451 -1.927837 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.496907 0.000000 3 H 2.108648 1.094580 0.000000 4 H 2.108484 1.094572 1.796444 0.000000 5 C 1.507040 2.454452 2.664907 3.395119 0.000000 6 H 2.129011 2.682380 3.018343 3.678648 1.088144 7 H 2.127550 3.397310 3.654492 4.213408 1.089682 8 H 2.132296 2.684431 2.428583 3.675828 1.090180 9 C 1.502621 2.431104 2.632999 2.631252 2.464302 10 H 2.120082 3.377537 3.626909 3.625595 2.687153 11 H 2.133278 2.664701 2.990468 2.393386 3.413541 12 H 2.133067 2.664282 2.394831 2.987547 2.695114 13 C 1.506898 2.453957 3.394841 2.665436 2.461951 14 H 2.131754 2.683042 3.675292 2.428157 3.408911 15 H 2.127269 3.396842 4.213213 3.654459 2.685726 16 H 2.128554 2.681626 3.677285 3.019582 2.689043 17 O 2.301991 1.405534 2.088667 2.088767 2.744143 18 H 3.160420 1.943365 2.362088 2.362479 3.620164 6 7 8 9 10 6 H 0.000000 7 H 1.785022 0.000000 8 H 1.780057 1.781805 0.000000 9 C 3.406409 2.696545 2.687204 0.000000 10 H 3.682677 2.458816 3.025922 1.089147 0.000000 11 H 4.237131 3.691832 3.686503 1.090383 1.780209 12 H 3.684170 3.044475 2.456545 1.090364 1.780413 13 C 2.689519 2.685696 3.409145 2.463977 2.687176 14 H 3.685166 3.680610 4.237690 2.686419 3.025918 15 H 3.033413 2.447502 3.680602 2.695784 2.458327 16 H 2.456692 3.032772 3.684918 3.405918 3.682466 17 O 2.377470 3.723398 3.138901 3.631162 4.415103 18 H 3.224479 4.641378 3.845387 4.354487 5.231786 11 12 13 14 15 11 H 0.000000 12 H 1.782642 0.000000 13 C 2.694523 3.413120 0.000000 14 H 2.455357 3.685329 1.090177 0.000000 15 H 3.043101 3.691301 1.089689 1.781962 0.000000 16 H 3.683611 4.236464 1.088071 1.780188 1.785351 17 O 3.935373 3.935956 2.742023 3.135186 3.721964 18 H 4.540527 4.540867 3.618509 3.842138 4.640200 16 17 18 16 H 0.000000 17 O 2.374734 0.000000 18 H 3.222400 0.966642 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): 4.5983521 2.7726023 2.7650578 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 287.0784066596 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= 0.000767 -0.004062 0.001160 Rot= 0.999999 -0.001077 -0.000370 -0.000642 Ang= -0.15 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -289.392391759 A.U. after 11 cycles NFock= 11 Conv=0.55D-08 -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 7 -0.000136395 -0.005366486 0.003439575 2 6 -0.003795054 0.017511602 -0.003934374 3 1 0.001281285 -0.001719548 0.000718024 4 1 -0.000237378 -0.002221356 -0.000183269 5 6 0.001196854 0.002833008 0.005619570 6 1 -0.000359884 -0.000625243 -0.001384274 7 1 -0.000580286 -0.001351929 -0.000712568 8 1 0.000355195 -0.000970979 -0.001099497 9 6 0.000931679 -0.004324992 0.001062284 10 1 -0.000300255 -0.000041809 0.000506271 11 1 -0.000905444 0.000872819 -0.000364468 12 1 0.000189320 0.001271009 0.000302674 13 6 -0.006415350 0.000184091 0.001019315 14 1 0.001238192 -0.000669694 -0.000554645 15 1 0.001411025 -0.000655790 0.000493898 16 1 0.001533120 0.000041559 -0.000231351 17 8 0.005316891 -0.007480510 -0.004321902 18 1 -0.000723514 0.002714246 -0.000375262 ------------------------------------------------------------------- Cartesian Forces: Max 0.017511602 RMS 0.003390576 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011320463 RMS 0.001989284 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= -9.02D-03 DEPred=-9.20D-03 R= 9.80D-01 TightC=F SS= 1.41D+00 RLast= 2.42D-01 DXNew= 5.0454D-01 7.2545D-01 Trust test= 9.80D-01 RLast= 2.42D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00766 0.00766 0.00766 0.00766 0.01295 Eigenvalues --- 0.05082 0.05170 0.05297 0.06004 0.06031 Eigenvalues --- 0.06112 0.06117 0.06127 0.06132 0.06138 Eigenvalues --- 0.06472 0.10403 0.13308 0.14510 0.14722 Eigenvalues --- 0.15664 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16121 Eigenvalues --- 0.23783 0.30905 0.35740 0.35740 0.36219 Eigenvalues --- 0.37198 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.39880 0.41610 0.55402 RFO step: Lambda=-1.59981699D-03 EMin= 7.65811034D-03 Quartic linear search produced a step of 0.06164. Iteration 1 RMS(Cart)= 0.02172647 RMS(Int)= 0.00025799 Iteration 2 RMS(Cart)= 0.00027466 RMS(Int)= 0.00012219 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00012219 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82874 0.01132 0.00313 0.03501 0.03815 2.86689 R2 2.84789 0.00212 0.00431 0.00840 0.01271 2.86061 R3 2.83954 0.00205 0.00380 0.00795 0.01175 2.85129 R4 2.84763 0.00223 0.00430 0.00870 0.01300 2.86063 R5 2.06846 0.00134 0.00286 0.00522 0.00808 2.07654 R6 2.06844 0.00134 0.00286 0.00522 0.00808 2.07652 R7 2.65607 -0.00637 -0.00285 -0.01785 -0.02070 2.63537 R8 2.05629 -0.00045 0.00211 -0.00025 0.00187 2.05816 R9 2.05920 0.00025 0.00229 0.00185 0.00414 2.06334 R10 2.06014 0.00036 0.00235 0.00219 0.00454 2.06468 R11 2.05819 0.00053 0.00223 0.00262 0.00485 2.06304 R12 2.06053 0.00019 0.00237 0.00171 0.00409 2.06461 R13 2.06049 0.00019 0.00237 0.00171 0.00408 2.06457 R14 2.06014 0.00036 0.00235 0.00219 0.00454 2.06467 R15 2.05921 0.00025 0.00229 0.00183 0.00413 2.06334 R16 2.05616 -0.00045 0.00211 -0.00025 0.00186 2.05801 R17 1.82669 0.00147 0.00077 0.00319 0.00397 1.83065 A1 1.91263 0.00033 0.00012 0.00791 0.00803 1.92066 A2 1.88999 0.00029 -0.00127 0.00297 0.00174 1.89174 A3 1.91219 0.00032 0.00010 0.00797 0.00806 1.92025 A4 1.91862 -0.00052 0.00049 -0.00907 -0.00861 1.91001 A5 1.91188 0.00009 0.00008 -0.00080 -0.00084 1.91103 A6 1.91838 -0.00050 0.00048 -0.00883 -0.00839 1.90999 A7 1.88333 -0.00325 -0.00168 -0.02189 -0.02387 1.85945 A8 1.88311 -0.00325 -0.00170 -0.02189 -0.02390 1.85922 A9 1.83108 0.00776 -0.00490 0.03828 0.03343 1.86451 A10 1.92496 0.00091 0.00088 -0.00811 -0.00803 1.91693 A11 1.96751 -0.00107 0.00351 0.00638 0.00994 1.97745 A12 1.96767 -0.00107 0.00352 0.00642 0.00999 1.97766 A13 1.90553 -0.00143 -0.00031 -0.00868 -0.00905 1.89648 A14 1.90196 -0.00172 -0.00053 -0.01176 -0.01237 1.88959 A15 1.90796 -0.00153 -0.00016 -0.01082 -0.01106 1.89691 A16 1.92155 0.00172 0.00067 0.01298 0.01361 1.93515 A17 1.91296 0.00152 0.00014 0.01044 0.01053 1.92349 A18 1.91374 0.00139 0.00019 0.00748 0.00757 1.92131 A19 1.89757 0.00016 -0.00081 0.00090 0.00009 1.89766 A20 1.91445 -0.00151 0.00024 -0.00993 -0.00973 1.90472 A21 1.91418 -0.00152 0.00022 -0.01001 -0.00982 1.90436 A22 1.91163 0.00068 0.00006 0.00467 0.00473 1.91636 A23 1.91198 0.00069 0.00008 0.00477 0.00485 1.91683 A24 1.91393 0.00150 0.00020 0.00953 0.00968 1.92360 A25 1.90739 -0.00154 -0.00020 -0.01089 -0.01117 1.89622 A26 1.90174 -0.00172 -0.00055 -0.01176 -0.01238 1.88936 A27 1.90515 -0.00142 -0.00034 -0.00856 -0.00894 1.89620 A28 1.91399 0.00138 0.00021 0.00736 0.00746 1.92145 A29 1.91327 0.00151 0.00016 0.01040 0.01051 1.92378 A30 1.92216 0.00172 0.00071 0.01306 0.01372 1.93588 A31 1.89544 0.00442 -0.00097 0.02860 0.02763 1.92308 D1 1.05131 0.00101 0.00037 0.01423 0.01434 1.06565 D2 3.13112 -0.00149 -0.00053 -0.01947 -0.01976 3.11136 D3 -1.05034 -0.00024 -0.00007 -0.00261 -0.00269 -1.05303 D4 -1.04151 0.00127 0.00047 0.01881 0.01903 -1.02248 D5 1.03831 -0.00123 -0.00043 -0.01489 -0.01508 1.02323 D6 3.14003 0.00002 0.00002 0.00197 0.00200 -3.14116 D7 -3.13377 0.00152 0.00060 0.02307 0.02343 -3.11034 D8 -1.05395 -0.00098 -0.00030 -0.01063 -0.01067 -1.06463 D9 1.04777 0.00027 0.00015 0.00623 0.00640 1.05417 D10 1.04719 0.00005 0.00003 -0.00180 -0.00176 1.04543 D11 -3.13664 0.00025 0.00033 0.00169 0.00201 -3.13463 D12 -1.04532 -0.00001 0.00014 -0.00275 -0.00259 -1.04791 D13 3.12240 0.00029 -0.00116 0.00117 0.00000 3.12241 D14 -1.06143 0.00049 -0.00085 0.00465 0.00377 -1.05766 D15 1.02989 0.00023 -0.00104 0.00021 -0.00083 1.02906 D16 -1.05111 -0.00060 -0.00022 -0.01598 -0.01619 -1.06730 D17 1.04824 -0.00041 0.00009 -0.01250 -0.01242 1.03582 D18 3.13956 -0.00066 -0.00010 -0.01694 -0.01702 3.12254 D19 3.14154 0.00000 0.00001 -0.00003 -0.00002 3.14152 D20 -1.05168 0.00002 -0.00026 0.00030 0.00002 -1.05166 D21 1.05131 -0.00003 0.00027 -0.00043 -0.00015 1.05116 D22 1.05248 -0.00027 0.00034 -0.00611 -0.00575 1.04673 D23 -3.14074 -0.00024 0.00007 -0.00579 -0.00571 3.13674 D24 -1.03774 -0.00030 0.00060 -0.00652 -0.00588 -1.04362 D25 -1.05327 0.00027 -0.00036 0.00626 0.00589 -1.04738 D26 1.03670 0.00030 -0.00063 0.00659 0.00593 1.04263 D27 3.13969 0.00024 -0.00010 0.00586 0.00576 -3.13774 D28 1.04469 0.00002 -0.00014 0.00311 0.00295 1.04764 D29 3.13583 -0.00025 -0.00034 -0.00150 -0.00183 3.13400 D30 -1.04763 -0.00004 -0.00001 0.00216 0.00214 -1.04549 D31 -3.13992 0.00067 0.00012 0.01726 0.01736 -3.12257 D32 -1.04879 0.00041 -0.00008 0.01265 0.01258 -1.03621 D33 1.05095 0.00061 0.00025 0.01630 0.01654 1.06749 D34 -1.03011 -0.00023 0.00107 -0.00003 0.00103 -1.02908 D35 1.06103 -0.00050 0.00087 -0.00464 -0.00375 1.05728 D36 -3.12242 -0.00029 0.00120 -0.00099 0.00022 -3.12221 D37 3.14129 -0.00001 -0.00001 -0.00043 -0.00045 3.14085 D38 1.09639 -0.00027 0.00304 -0.00070 0.00234 1.09873 D39 -1.09716 0.00025 -0.00308 -0.00015 -0.00323 -1.10040 Item Value Threshold Converged? Maximum Force 0.011320 0.000450 NO RMS Force 0.001989 0.000300 NO Maximum Displacement 0.092186 0.001800 NO RMS Displacement 0.021634 0.001200 NO Predicted change in Energy=-8.290806D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.127129 0.359570 -0.002517 2 6 0 0.638913 1.063024 -1.245418 3 1 0 1.735709 1.007945 -1.206780 4 1 0 0.266856 0.488698 -2.105178 5 6 0 0.631836 1.065178 1.238000 6 1 0 0.272828 2.093351 1.224476 7 1 0 0.253327 0.532363 2.112659 8 1 0 1.724243 1.046740 1.231163 9 6 0 0.637318 -1.060339 -0.015095 10 1 0 0.272131 -1.571936 0.877510 11 1 0 0.266234 -1.566266 -0.909517 12 1 0 1.729769 -1.047925 -0.014239 13 6 0 -1.386618 0.350848 0.001879 14 1 0 -1.735474 -0.177996 -0.888262 15 1 0 -1.722998 -0.167533 0.902055 16 1 0 -1.740756 1.380656 -0.009049 17 8 0 0.150243 2.368416 -1.200619 18 1 0 0.450489 2.864534 -1.976619 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.517094 0.000000 3 H 2.111438 1.098858 0.000000 4 H 2.111251 1.098847 1.798406 0.000000 5 C 1.513768 2.483429 2.683051 3.412093 0.000000 6 H 2.129022 2.701105 3.037949 3.696153 1.089132 7 H 2.125971 3.421543 3.666375 4.218085 1.091874 8 H 2.131886 2.704008 2.438278 3.683281 1.092584 9 C 1.508838 2.454051 2.627617 2.627775 2.467408 10 H 2.127484 3.403581 3.625205 3.625282 2.685835 11 H 2.133271 2.676730 2.978974 2.377495 3.416137 12 H 2.132988 2.676168 2.376719 2.978817 2.690495 13 C 1.513778 2.483087 3.411973 2.681915 2.472330 14 H 2.131387 2.702851 3.681986 2.436122 3.416230 15 H 2.125807 3.421189 4.218008 3.665189 2.679119 16 H 2.128767 2.700430 3.695846 3.036421 2.698860 17 O 2.339112 1.394580 2.089167 2.089298 2.806639 18 H 3.205696 1.953356 2.385658 2.386388 3.688407 6 7 8 9 10 6 H 0.000000 7 H 1.796088 0.000000 8 H 1.789426 1.790310 0.000000 9 C 3.408100 2.685421 2.678496 0.000000 10 H 3.681673 2.440086 3.015155 1.091713 0.000000 11 H 4.236363 3.679396 3.679144 1.092546 1.787046 12 H 3.677595 3.033296 2.436939 1.092522 1.787320 13 C 2.699041 2.679134 3.416556 2.467398 2.686127 14 H 3.695397 3.669532 4.238110 2.677889 3.015211 15 H 3.032965 2.421008 3.669638 2.685025 2.439978 16 H 2.466584 3.032756 3.695381 3.407892 3.681780 17 O 2.443722 3.789397 3.184002 3.660474 4.456439 18 H 3.297469 4.711697 3.900858 4.391709 5.278270 11 12 13 14 15 11 H 0.000000 12 H 1.792244 0.000000 13 C 2.690332 3.415947 0.000000 14 H 2.436099 3.678125 1.092579 0.000000 15 H 3.032373 3.679169 1.091873 1.790391 0.000000 16 H 3.677390 4.235868 1.089054 1.789537 1.796473 17 O 3.947140 3.946363 2.806871 3.183977 3.789632 18 H 4.561211 4.560135 3.688907 3.901275 4.712138 16 17 18 16 H 0.000000 17 O 2.443642 0.000000 18 H 3.297693 0.968740 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): 4.5647900 2.7163730 2.7058174 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 285.3976686550 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= 4.64D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000839 0.011215 -0.004901 Rot= 0.999999 0.001264 0.000512 0.000852 Ang= 0.18 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -289.393063161 A.U. after 10 cycles NFock= 10 Conv=0.72D-08 -V/T= 2.0098 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 7 -0.000882104 -0.001238526 0.002197555 2 6 0.000191341 0.004823360 -0.003035635 3 1 -0.000987670 -0.000412072 0.000181466 4 1 0.000349289 0.000088626 0.001012967 5 6 0.000407457 0.000539716 0.000118944 6 1 0.000304278 -0.000773379 -0.000190234 7 1 0.000423984 0.000843009 -0.001119316 8 1 -0.001390788 -0.000014190 -0.000011349 9 6 0.000803922 -0.000514831 -0.000981364 10 1 0.000292481 0.000929294 -0.001022324 11 1 0.000477585 0.000603480 0.001132848 12 1 -0.001372039 -0.000032850 0.000013543 13 6 -0.000463279 0.000170806 -0.000451255 14 1 0.000464153 0.000657253 0.001132177 15 1 0.000350822 0.000848424 -0.001150703 16 1 0.000437672 -0.000715646 -0.000138689 17 8 0.000890350 -0.005024344 0.001363632 18 1 -0.000297452 -0.000778129 0.000947736 ------------------------------------------------------------------- Cartesian Forces: Max 0.005024344 RMS 0.001288492 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005564339 RMS 0.001025165 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= -6.71D-04 DEPred=-8.29D-04 R= 8.10D-01 TightC=F SS= 1.41D+00 RLast= 1.08D-01 DXNew= 8.4853D-01 3.2275D-01 Trust test= 8.10D-01 RLast= 1.08D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00761 0.00766 0.00766 0.00766 0.01295 Eigenvalues --- 0.05130 0.05283 0.05389 0.05826 0.06117 Eigenvalues --- 0.06181 0.06204 0.06213 0.06253 0.06264 Eigenvalues --- 0.06649 0.09286 0.13438 0.14514 0.14735 Eigenvalues --- 0.14911 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16017 0.16132 Eigenvalues --- 0.27648 0.29822 0.35740 0.35741 0.36453 Eigenvalues --- 0.37195 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37322 Eigenvalues --- 0.40695 0.44915 0.55860 RFO step: Lambda=-2.51875781D-04 EMin= 7.60630344D-03 Quartic linear search produced a step of -0.15081. Iteration 1 RMS(Cart)= 0.01102386 RMS(Int)= 0.00007596 Iteration 2 RMS(Cart)= 0.00007461 RMS(Int)= 0.00002894 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002894 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86689 -0.00094 -0.00575 0.00914 0.00339 2.87028 R2 2.86061 -0.00079 -0.00192 0.00159 -0.00033 2.86027 R3 2.85129 -0.00085 -0.00177 0.00120 -0.00058 2.85071 R4 2.86063 -0.00080 -0.00196 0.00167 -0.00029 2.86033 R5 2.07654 -0.00096 -0.00122 -0.00001 -0.00123 2.07531 R6 2.07652 -0.00096 -0.00122 0.00000 -0.00122 2.07530 R7 2.63537 -0.00556 0.00312 -0.01782 -0.01470 2.62068 R8 2.05816 -0.00083 -0.00028 -0.00155 -0.00183 2.05633 R9 2.06334 -0.00146 -0.00062 -0.00232 -0.00294 2.06040 R10 2.06468 -0.00139 -0.00069 -0.00204 -0.00273 2.06196 R11 2.06304 -0.00137 -0.00073 -0.00189 -0.00262 2.06041 R12 2.06461 -0.00137 -0.00062 -0.00214 -0.00275 2.06186 R13 2.06457 -0.00137 -0.00062 -0.00215 -0.00277 2.06180 R14 2.06467 -0.00139 -0.00068 -0.00205 -0.00273 2.06194 R15 2.06334 -0.00146 -0.00062 -0.00233 -0.00295 2.06039 R16 2.05801 -0.00082 -0.00028 -0.00152 -0.00180 2.05622 R17 1.83065 -0.00125 -0.00060 -0.00079 -0.00139 1.82926 A1 1.92066 -0.00044 -0.00121 -0.00474 -0.00596 1.91469 A2 1.89174 0.00016 -0.00026 0.00212 0.00187 1.89361 A3 1.92025 -0.00050 -0.00122 -0.00510 -0.00633 1.91392 A4 1.91001 0.00033 0.00130 0.00390 0.00520 1.91521 A5 1.91103 0.00008 0.00013 -0.00030 -0.00021 1.91082 A6 1.90999 0.00038 0.00127 0.00424 0.00551 1.91550 A7 1.85945 0.00086 0.00360 -0.00616 -0.00249 1.85696 A8 1.85922 0.00086 0.00360 -0.00632 -0.00265 1.85657 A9 1.86451 -0.00492 -0.00504 -0.01007 -0.01513 1.84938 A10 1.91693 -0.00036 0.00121 0.00067 0.00193 1.91887 A11 1.97745 0.00168 -0.00150 0.00990 0.00830 1.98575 A12 1.97766 0.00164 -0.00151 0.00946 0.00786 1.98551 A13 1.89648 -0.00027 0.00136 -0.00448 -0.00311 1.89338 A14 1.88959 0.00018 0.00187 -0.00246 -0.00058 1.88900 A15 1.89691 -0.00004 0.00167 -0.00354 -0.00186 1.89504 A16 1.93515 0.00004 -0.00205 0.00418 0.00213 1.93729 A17 1.92349 0.00007 -0.00159 0.00301 0.00142 1.92491 A18 1.92131 0.00001 -0.00114 0.00293 0.00180 1.92311 A19 1.89766 -0.00055 -0.00001 -0.00319 -0.00321 1.89445 A20 1.90472 0.00013 0.00147 -0.00210 -0.00063 1.90410 A21 1.90436 0.00011 0.00148 -0.00227 -0.00078 1.90358 A22 1.91636 0.00016 -0.00071 0.00197 0.00125 1.91761 A23 1.91683 0.00017 -0.00073 0.00202 0.00129 1.91812 A24 1.92360 -0.00002 -0.00146 0.00342 0.00197 1.92558 A25 1.89622 -0.00001 0.00168 -0.00337 -0.00167 1.89455 A26 1.88936 0.00023 0.00187 -0.00217 -0.00030 1.88906 A27 1.89620 -0.00033 0.00135 -0.00483 -0.00348 1.89272 A28 1.92145 0.00000 -0.00112 0.00299 0.00188 1.92333 A29 1.92378 0.00007 -0.00158 0.00288 0.00130 1.92508 A30 1.93588 0.00004 -0.00207 0.00414 0.00208 1.93796 A31 1.92308 -0.00032 -0.00417 0.00679 0.00262 1.92570 D1 1.06565 0.00004 -0.00216 0.00625 0.00414 1.06979 D2 3.11136 0.00046 0.00298 0.00096 0.00387 3.11523 D3 -1.05303 0.00023 0.00041 0.00331 0.00371 -1.04932 D4 -1.02248 -0.00020 -0.00287 0.00302 0.00020 -1.02227 D5 1.02323 0.00023 0.00227 -0.00228 -0.00006 1.02317 D6 -3.14116 -0.00001 -0.00030 0.00007 -0.00023 -3.14138 D7 -3.11034 -0.00046 -0.00353 -0.00043 -0.00390 -3.11423 D8 -1.06463 -0.00004 0.00161 -0.00572 -0.00416 -1.06879 D9 1.05417 -0.00027 -0.00096 -0.00337 -0.00433 1.04984 D10 1.04543 -0.00041 0.00027 -0.01226 -0.01199 1.03344 D11 -3.13463 -0.00042 -0.00030 -0.01127 -0.01157 3.13698 D12 -1.04791 -0.00032 0.00039 -0.01120 -0.01081 -1.05873 D13 3.12241 -0.00029 0.00000 -0.01015 -0.01015 3.11226 D14 -1.05766 -0.00029 -0.00057 -0.00916 -0.00973 -1.06738 D15 1.02906 -0.00020 0.00012 -0.00909 -0.00897 1.02010 D16 -1.06730 0.00042 0.00244 -0.00275 -0.00031 -1.06761 D17 1.03582 0.00042 0.00187 -0.00176 0.00011 1.03593 D18 3.12254 0.00052 0.00257 -0.00169 0.00087 3.12341 D19 3.14152 0.00001 0.00000 0.00031 0.00031 -3.14135 D20 -1.05166 -0.00004 0.00000 -0.00044 -0.00044 -1.05210 D21 1.05116 0.00007 0.00002 0.00109 0.00111 1.05228 D22 1.04673 0.00026 0.00087 0.00249 0.00336 1.05009 D23 3.13674 0.00020 0.00086 0.00175 0.00261 3.13935 D24 -1.04362 0.00032 0.00089 0.00328 0.00416 -1.03946 D25 -1.04738 -0.00027 -0.00089 -0.00211 -0.00300 -1.05038 D26 1.04263 -0.00033 -0.00089 -0.00286 -0.00375 1.03887 D27 -3.13774 -0.00021 -0.00087 -0.00133 -0.00220 -3.13994 D28 1.04764 0.00030 -0.00044 0.01159 0.01114 1.05878 D29 3.13400 0.00042 0.00028 0.01200 0.01227 -3.13692 D30 -1.04549 0.00041 -0.00032 0.01290 0.01257 -1.03291 D31 -3.12257 -0.00051 -0.00262 0.00230 -0.00032 -3.12288 D32 -1.03621 -0.00038 -0.00190 0.00271 0.00081 -1.03540 D33 1.06749 -0.00039 -0.00250 0.00361 0.00112 1.06861 D34 -1.02908 0.00018 -0.00016 0.00948 0.00933 -1.01975 D35 1.05728 0.00030 0.00057 0.00989 0.01046 1.06774 D36 -3.12221 0.00029 -0.00003 0.01079 0.01076 -3.11144 D37 3.14085 0.00000 0.00007 -0.00022 -0.00016 3.14069 D38 1.09873 0.00115 -0.00035 0.00821 0.00795 1.10668 D39 -1.10040 -0.00116 0.00049 -0.00909 -0.00870 -1.10909 Item Value Threshold Converged? Maximum Force 0.005564 0.000450 NO RMS Force 0.001025 0.000300 NO Maximum Displacement 0.051656 0.001800 NO RMS Displacement 0.011024 0.001200 NO Predicted change in Energy=-1.484882D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.128914 0.354613 -0.002450 2 6 0 0.639507 1.061908 -1.245849 3 1 0 1.735593 1.006601 -1.205892 4 1 0 0.266491 0.487202 -2.104113 5 6 0 0.633364 1.067660 1.233696 6 1 0 0.278691 2.096071 1.207604 7 1 0 0.249794 0.544200 2.109857 8 1 0 1.724221 1.043379 1.228199 9 6 0 0.639434 -1.064847 -0.015664 10 1 0 0.273136 -1.573415 0.876519 11 1 0 0.268132 -1.569439 -0.908972 12 1 0 1.730406 -1.051270 -0.013863 13 6 0 -1.384708 0.353807 -0.002410 14 1 0 -1.731565 -0.179776 -0.888722 15 1 0 -1.725591 -0.154039 0.900181 16 1 0 -1.729527 1.385604 -0.023923 17 8 0 0.142193 2.354822 -1.180466 18 1 0 0.432697 2.866249 -1.949284 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.518886 0.000000 3 H 2.110635 1.098208 0.000000 4 H 2.110331 1.098200 1.798565 0.000000 5 C 1.513592 2.479560 2.677729 3.407712 0.000000 6 H 2.125873 2.686841 3.022330 3.681858 1.088165 7 H 2.124240 3.417699 3.662733 4.214389 1.090318 8 H 2.129295 2.701455 2.434395 3.679485 1.091142 9 C 1.508533 2.456917 2.628517 2.628604 2.471543 10 H 2.123836 3.403469 3.623769 3.623583 2.689352 11 H 2.131464 2.678692 2.979527 2.378683 3.417413 12 H 2.131059 2.678315 2.378191 2.979779 2.692539 13 C 1.513622 2.478910 3.407461 2.676080 2.471873 14 H 2.128951 2.700241 3.678216 2.431926 3.413743 15 H 2.124302 3.417260 4.214550 3.661334 2.677395 16 H 2.125372 2.685183 3.680728 3.019670 2.695542 17 O 2.321365 1.386804 2.087409 2.087242 2.779608 18 H 3.192297 1.947624 2.389239 2.389866 3.661496 6 7 8 9 10 6 H 0.000000 7 H 1.795327 0.000000 8 H 1.788335 1.788977 0.000000 9 C 3.408507 2.694196 2.677420 0.000000 10 H 3.684396 2.450706 3.012796 1.090325 0.000000 11 H 4.232726 3.685259 3.676209 1.091090 1.785503 12 H 3.674944 3.041040 2.435223 1.091057 1.785792 13 C 2.695647 2.677596 3.413993 2.471822 2.689823 14 H 3.689877 3.666252 4.233193 2.677166 3.012828 15 H 3.028968 2.419297 3.666416 2.694752 2.451550 16 H 2.460561 3.029635 3.689621 3.408336 3.684732 17 O 2.405923 3.757148 3.166127 3.646663 4.436145 18 H 3.253127 4.679957 3.884235 4.385788 5.265097 11 12 13 14 15 11 H 0.000000 12 H 1.791079 0.000000 13 C 2.693066 3.417353 0.000000 14 H 2.435233 3.675612 1.091132 0.000000 15 H 3.041599 3.685704 1.090312 1.789098 0.000000 16 H 3.675082 4.231972 1.088103 1.788378 1.795685 17 O 3.935657 3.935079 2.779083 3.165481 3.756607 18 H 4.559019 4.558164 3.661372 3.884211 4.679722 16 17 18 16 H 0.000000 17 O 2.404228 0.000000 18 H 3.251852 0.968004 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): 4.5702064 2.7374707 2.7270481 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 285.9943766222 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= 0.000570 -0.005294 0.002111 Rot= 1.000000 -0.000566 -0.000213 -0.000370 Ang= -0.08 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -289.393206259 A.U. after 10 cycles NFock= 10 Conv=0.48D-08 -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 7 -0.000242024 -0.001314773 0.001149824 2 6 -0.000005305 -0.000085956 0.000042366 3 1 -0.000377617 0.000031658 -0.000262980 4 1 0.000329316 0.000273745 0.000166527 5 6 -0.000056629 -0.000379338 -0.000607299 6 1 0.000219329 -0.000309637 0.000216057 7 1 0.000204328 0.000406587 -0.000175553 8 1 -0.000419360 0.000057576 0.000234652 9 6 -0.000213653 0.000890065 -0.000155547 10 1 0.000164045 0.000104457 -0.000333620 11 1 0.000223141 0.000088843 0.000376484 12 1 -0.000420870 -0.000133854 -0.000010086 13 6 0.000686252 -0.000121942 -0.000150629 14 1 -0.000074789 0.000176517 0.000437815 15 1 -0.000110875 0.000290395 -0.000373391 16 1 -0.000104818 -0.000421267 0.000010023 17 8 0.000460149 0.000471077 -0.001014146 18 1 -0.000260621 -0.000024153 0.000449504 ------------------------------------------------------------------- Cartesian Forces: Max 0.001314773 RMS 0.000408726 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000975928 RMS 0.000267147 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= -1.43D-04 DEPred=-1.48D-04 R= 9.64D-01 TightC=F SS= 1.41D+00 RLast= 5.10D-02 DXNew= 8.4853D-01 1.5301D-01 Trust test= 9.64D-01 RLast= 5.10D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00740 0.00766 0.00766 0.00766 0.01295 Eigenvalues --- 0.05157 0.05246 0.05271 0.05933 0.06122 Eigenvalues --- 0.06205 0.06237 0.06242 0.06265 0.06272 Eigenvalues --- 0.06658 0.10033 0.13357 0.14523 0.14721 Eigenvalues --- 0.15429 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16103 0.16611 Eigenvalues --- 0.27137 0.29712 0.35740 0.35763 0.36424 Eigenvalues --- 0.37209 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37292 Eigenvalues --- 0.38138 0.46962 0.55498 RFO step: Lambda=-2.28154867D-05 EMin= 7.39783177D-03 Quartic linear search produced a step of -0.04089. Iteration 1 RMS(Cart)= 0.00243915 RMS(Int)= 0.00000481 Iteration 2 RMS(Cart)= 0.00000492 RMS(Int)= 0.00000066 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000066 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87028 0.00087 -0.00014 0.00216 0.00202 2.87230 R2 2.86027 -0.00039 0.00001 -0.00105 -0.00103 2.85924 R3 2.85071 -0.00098 0.00002 -0.00259 -0.00257 2.84815 R4 2.86033 -0.00040 0.00001 -0.00105 -0.00104 2.85929 R5 2.07531 -0.00039 0.00005 -0.00108 -0.00103 2.07428 R6 2.07530 -0.00038 0.00005 -0.00107 -0.00102 2.07428 R7 2.62068 0.00032 0.00060 -0.00058 0.00002 2.62070 R8 2.05633 -0.00037 0.00007 -0.00104 -0.00096 2.05537 R9 2.06040 -0.00041 0.00012 -0.00127 -0.00115 2.05925 R10 2.06196 -0.00042 0.00011 -0.00128 -0.00117 2.06079 R11 2.06041 -0.00038 0.00011 -0.00118 -0.00107 2.05935 R12 2.06186 -0.00042 0.00011 -0.00129 -0.00117 2.06069 R13 2.06180 -0.00042 0.00011 -0.00129 -0.00117 2.06063 R14 2.06194 -0.00042 0.00011 -0.00128 -0.00117 2.06077 R15 2.06039 -0.00041 0.00012 -0.00127 -0.00115 2.05924 R16 2.05622 -0.00037 0.00007 -0.00102 -0.00095 2.05527 R17 1.82926 -0.00045 0.00006 -0.00092 -0.00086 1.82840 A1 1.91469 -0.00001 0.00024 -0.00084 -0.00059 1.91410 A2 1.89361 -0.00003 -0.00008 -0.00066 -0.00074 1.89287 A3 1.91392 -0.00001 0.00026 -0.00086 -0.00060 1.91332 A4 1.91521 -0.00001 -0.00021 0.00069 0.00047 1.91568 A5 1.91082 0.00006 0.00001 0.00089 0.00090 1.91172 A6 1.91550 0.00000 -0.00023 0.00077 0.00054 1.91604 A7 1.85696 -0.00002 0.00010 0.00063 0.00073 1.85769 A8 1.85657 -0.00002 0.00011 0.00064 0.00075 1.85732 A9 1.84938 0.00079 0.00062 0.00153 0.00215 1.85153 A10 1.91887 -0.00011 -0.00008 -0.00208 -0.00216 1.91671 A11 1.98575 -0.00028 -0.00034 -0.00024 -0.00058 1.98517 A12 1.98551 -0.00027 -0.00032 -0.00016 -0.00048 1.98503 A13 1.89338 0.00025 0.00013 0.00124 0.00137 1.89474 A14 1.88900 0.00028 0.00002 0.00163 0.00166 1.89066 A15 1.89504 0.00024 0.00008 0.00143 0.00150 1.89655 A16 1.93729 -0.00028 -0.00009 -0.00168 -0.00177 1.93551 A17 1.92491 -0.00021 -0.00006 -0.00108 -0.00113 1.92378 A18 1.92311 -0.00025 -0.00007 -0.00137 -0.00145 1.92166 A19 1.89445 0.00007 0.00013 0.00001 0.00014 1.89459 A20 1.90410 0.00015 0.00003 0.00099 0.00102 1.90511 A21 1.90358 0.00014 0.00003 0.00093 0.00096 1.90454 A22 1.91761 -0.00011 -0.00005 -0.00059 -0.00064 1.91698 A23 1.91812 -0.00011 -0.00005 -0.00057 -0.00063 1.91749 A24 1.92558 -0.00014 -0.00008 -0.00073 -0.00081 1.92476 A25 1.89455 0.00024 0.00007 0.00145 0.00152 1.89606 A26 1.88906 0.00027 0.00001 0.00161 0.00162 1.89068 A27 1.89272 0.00025 0.00014 0.00119 0.00133 1.89405 A28 1.92333 -0.00024 -0.00008 -0.00132 -0.00140 1.92192 A29 1.92508 -0.00021 -0.00005 -0.00109 -0.00114 1.92393 A30 1.93796 -0.00027 -0.00008 -0.00166 -0.00174 1.93621 A31 1.92570 0.00048 -0.00011 0.00259 0.00249 1.92818 D1 1.06979 0.00005 -0.00017 0.00111 0.00094 1.07073 D2 3.11523 -0.00010 -0.00016 -0.00067 -0.00083 3.11441 D3 -1.04932 -0.00002 -0.00015 0.00027 0.00012 -1.04920 D4 -1.02227 0.00008 -0.00001 0.00116 0.00116 -1.02112 D5 1.02317 -0.00007 0.00000 -0.00061 -0.00061 1.02256 D6 -3.14138 0.00001 0.00001 0.00033 0.00034 -3.14105 D7 -3.11423 0.00010 0.00016 0.00114 0.00130 -3.11293 D8 -1.06879 -0.00005 0.00017 -0.00063 -0.00046 -1.06925 D9 1.04984 0.00003 0.00018 0.00031 0.00048 1.05032 D10 1.03344 0.00001 0.00049 -0.00454 -0.00404 1.02939 D11 3.13698 -0.00002 0.00047 -0.00489 -0.00442 3.13256 D12 -1.05873 -0.00002 0.00044 -0.00479 -0.00434 -1.06307 D13 3.11226 -0.00004 0.00041 -0.00543 -0.00502 3.10724 D14 -1.06738 -0.00006 0.00040 -0.00579 -0.00539 -1.07277 D15 1.02010 -0.00006 0.00037 -0.00568 -0.00532 1.01478 D16 -1.06761 -0.00001 0.00001 -0.00351 -0.00349 -1.07111 D17 1.03593 -0.00003 0.00000 -0.00386 -0.00387 1.03206 D18 3.12341 -0.00004 -0.00004 -0.00376 -0.00379 3.11962 D19 -3.14135 0.00000 -0.00001 0.00023 0.00022 -3.14113 D20 -1.05210 0.00000 0.00002 0.00011 0.00012 -1.05197 D21 1.05228 0.00000 -0.00005 0.00038 0.00034 1.05261 D22 1.05009 0.00003 -0.00014 0.00124 0.00111 1.05120 D23 3.13935 0.00003 -0.00011 0.00112 0.00101 3.14036 D24 -1.03946 0.00003 -0.00017 0.00139 0.00122 -1.03824 D25 -1.05038 -0.00003 0.00012 -0.00076 -0.00064 -1.05102 D26 1.03887 -0.00003 0.00015 -0.00089 -0.00073 1.03814 D27 -3.13994 -0.00003 0.00009 -0.00061 -0.00052 -3.14046 D28 1.05878 0.00002 -0.00046 0.00496 0.00450 1.06329 D29 -3.13692 0.00002 -0.00050 0.00512 0.00462 -3.13230 D30 -1.03291 -0.00001 -0.00051 0.00475 0.00423 -1.02868 D31 -3.12288 0.00004 0.00001 0.00395 0.00396 -3.11892 D32 -1.03540 0.00004 -0.00003 0.00411 0.00407 -1.03132 D33 1.06861 0.00001 -0.00005 0.00374 0.00369 1.07230 D34 -1.01975 0.00006 -0.00038 0.00583 0.00544 -1.01430 D35 1.06774 0.00006 -0.00043 0.00598 0.00556 1.07329 D36 -3.11144 0.00004 -0.00044 0.00561 0.00517 -3.10627 D37 3.14069 0.00000 0.00001 -0.00026 -0.00025 3.14044 D38 1.10668 -0.00032 -0.00032 -0.00186 -0.00219 1.10449 D39 -1.10909 0.00032 0.00036 0.00141 0.00177 -1.10732 Item Value Threshold Converged? Maximum Force 0.000976 0.000450 NO RMS Force 0.000267 0.000300 YES Maximum Displacement 0.007897 0.001800 NO RMS Displacement 0.002439 0.001200 NO Predicted change in Energy=-1.158929D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.128537 0.353839 -0.001493 2 6 0 0.638986 1.062406 -1.245533 3 1 0 1.734568 1.006861 -1.207134 4 1 0 0.267100 0.488416 -2.104074 5 6 0 0.633458 1.066646 1.233928 6 1 0 0.282869 2.095906 1.207370 7 1 0 0.247901 0.547211 2.110853 8 1 0 1.723640 1.039543 1.231417 9 6 0 0.639639 -1.063950 -0.016423 10 1 0 0.274152 -1.573670 0.874745 11 1 0 0.269191 -1.568459 -0.909373 12 1 0 1.729992 -1.050632 -0.014716 13 6 0 -1.384534 0.352745 -0.002056 14 1 0 -1.732305 -0.183938 -0.885369 15 1 0 -1.727167 -0.150826 0.901532 16 1 0 -1.730749 1.383452 -0.027614 17 8 0 0.142914 2.355894 -1.181791 18 1 0 0.432986 2.867885 -1.949822 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.519954 0.000000 3 H 2.111716 1.097661 0.000000 4 H 2.111434 1.097660 1.796315 0.000000 5 C 1.513045 2.479470 2.678582 3.407466 0.000000 6 H 2.126021 2.685456 3.020477 3.681024 1.087655 7 H 2.124534 3.418142 3.664764 4.215380 1.089708 8 H 2.129463 2.704123 2.438795 3.681135 1.090522 9 C 1.507174 2.456034 2.627722 2.628100 2.470396 10 H 2.122330 3.402584 3.623006 3.622928 2.688751 11 H 2.130554 2.677911 2.977964 2.378666 3.416169 12 H 2.130111 2.677710 2.378058 2.978949 2.691536 13 C 1.513072 2.478807 3.407180 2.676710 2.471761 14 H 2.129125 2.702982 3.679775 2.436169 3.413534 15 H 2.124565 3.417674 4.215485 3.663249 2.676803 16 H 2.125495 2.683661 3.679879 3.017312 2.698394 17 O 2.324120 1.386817 2.086598 2.086505 2.781815 18 H 3.195168 1.948900 2.389374 2.390227 3.663456 6 7 8 9 10 6 H 0.000000 7 H 1.793310 0.000000 8 H 1.786702 1.787066 0.000000 9 C 3.407292 2.697146 2.675228 0.000000 10 H 3.684630 2.454951 3.009504 1.089759 0.000000 11 H 4.231827 3.687584 3.674246 1.090468 1.784132 12 H 3.672650 3.044296 2.433458 1.090436 1.784427 13 C 2.698436 2.677133 3.413780 2.470730 2.689069 14 H 3.692990 3.665124 4.233350 2.674996 3.009190 15 H 3.030113 2.418803 3.665225 2.697815 2.455704 16 H 2.467273 3.031072 3.692728 3.407145 3.684895 17 O 2.407338 3.758173 3.170970 3.646937 4.437120 18 H 3.253667 4.680690 3.889589 4.386349 5.266005 11 12 13 14 15 11 H 0.000000 12 H 1.789552 0.000000 13 C 2.692407 3.416124 0.000000 14 H 2.433816 3.673785 1.090512 0.000000 15 H 3.045407 3.687968 1.089702 1.787214 0.000000 16 H 3.673015 4.231035 1.087601 1.786745 1.793693 17 O 3.935824 3.935136 2.781633 3.170972 3.757803 18 H 4.559661 4.558687 3.663754 3.890394 4.680714 16 17 18 16 H 0.000000 17 O 2.405906 0.000000 18 H 3.252717 0.967547 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): 4.5706854 2.7359909 2.7259257 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 285.9973465761 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= 0.000132 -0.000054 -0.000191 Rot= 1.000000 -0.000035 -0.000008 -0.000012 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=65943061. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -289.393220054 A.U. after 8 cycles NFock= 8 Conv=0.26D-08 -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 7 -0.000147848 -0.000385158 0.000459895 2 6 0.000052173 0.000192720 -0.000185693 3 1 -0.000029998 -0.000020944 0.000013584 4 1 0.000008081 -0.000007461 0.000041004 5 6 -0.000093754 -0.000197509 -0.000375050 6 1 -0.000006424 0.000020980 0.000015676 7 1 -0.000038162 0.000026195 0.000045698 8 1 0.000007510 -0.000030661 0.000025360 9 6 -0.000167511 0.000515365 -0.000015516 10 1 0.000017040 -0.000077936 0.000012084 11 1 0.000020077 -0.000032931 0.000007713 12 1 0.000004666 -0.000036486 0.000005429 13 6 0.000431175 -0.000015298 -0.000053715 14 1 -0.000005732 -0.000038873 0.000011021 15 1 -0.000037235 0.000022051 0.000040021 16 1 -0.000024335 0.000015128 0.000001221 17 8 0.000030469 0.000072820 -0.000103979 18 1 -0.000020193 -0.000022002 0.000055248 ------------------------------------------------------------------- Cartesian Forces: Max 0.000515365 RMS 0.000147432 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000388763 RMS 0.000079350 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= -1.38D-05 DEPred=-1.16D-05 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 2.16D-02 DXNew= 8.4853D-01 6.4792D-02 Trust test= 1.19D+00 RLast= 2.16D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00635 0.00766 0.00766 0.00766 0.01295 Eigenvalues --- 0.05153 0.05238 0.05279 0.05913 0.06118 Eigenvalues --- 0.06200 0.06215 0.06225 0.06249 0.06256 Eigenvalues --- 0.06643 0.10149 0.13370 0.14524 0.14698 Eigenvalues --- 0.15416 0.15722 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16012 0.16096 0.16847 Eigenvalues --- 0.27317 0.29838 0.32004 0.35740 0.36194 Eigenvalues --- 0.37195 0.37228 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37231 0.37335 Eigenvalues --- 0.42414 0.46128 0.55579 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-1.11294998D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.22985 -0.22985 Iteration 1 RMS(Cart)= 0.00169696 RMS(Int)= 0.00000241 Iteration 2 RMS(Cart)= 0.00000246 RMS(Int)= 0.00000017 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87230 0.00026 0.00046 0.00075 0.00121 2.87351 R2 2.85924 -0.00036 -0.00024 -0.00109 -0.00133 2.85791 R3 2.84815 -0.00039 -0.00059 -0.00099 -0.00158 2.84656 R4 2.85929 -0.00036 -0.00024 -0.00109 -0.00133 2.85796 R5 2.07428 -0.00003 -0.00024 0.00004 -0.00020 2.07408 R6 2.07428 -0.00003 -0.00023 0.00004 -0.00020 2.07408 R7 2.62070 0.00004 0.00001 -0.00023 -0.00022 2.62048 R8 2.05537 0.00002 -0.00022 0.00018 -0.00005 2.05532 R9 2.05925 0.00004 -0.00027 0.00023 -0.00003 2.05922 R10 2.06079 0.00001 -0.00027 0.00015 -0.00012 2.06067 R11 2.05935 0.00004 -0.00025 0.00024 -0.00001 2.05934 R12 2.06069 0.00000 -0.00027 0.00013 -0.00014 2.06055 R13 2.06063 0.00000 -0.00027 0.00013 -0.00014 2.06048 R14 2.06077 0.00001 -0.00027 0.00015 -0.00012 2.06065 R15 2.05924 0.00004 -0.00026 0.00023 -0.00004 2.05920 R16 2.05527 0.00002 -0.00022 0.00018 -0.00003 2.05523 R17 1.82840 -0.00006 -0.00020 -0.00005 -0.00025 1.82815 A1 1.91410 -0.00001 -0.00014 -0.00014 -0.00027 1.91383 A2 1.89287 0.00001 -0.00017 0.00021 0.00005 1.89292 A3 1.91332 -0.00001 -0.00014 -0.00015 -0.00029 1.91303 A4 1.91568 0.00000 0.00011 0.00007 0.00018 1.91587 A5 1.91172 0.00001 0.00021 -0.00009 0.00012 1.91184 A6 1.91604 0.00000 0.00012 0.00008 0.00021 1.91625 A7 1.85769 -0.00005 0.00017 -0.00058 -0.00042 1.85727 A8 1.85732 -0.00005 0.00017 -0.00064 -0.00047 1.85685 A9 1.85153 0.00011 0.00049 -0.00005 0.00044 1.85197 A10 1.91671 0.00002 -0.00050 0.00027 -0.00023 1.91648 A11 1.98517 -0.00001 -0.00013 0.00044 0.00031 1.98548 A12 1.98503 -0.00001 -0.00011 0.00039 0.00028 1.98531 A13 1.89474 0.00002 0.00031 -0.00012 0.00019 1.89494 A14 1.89066 0.00003 0.00038 -0.00004 0.00035 1.89101 A15 1.89655 0.00000 0.00035 -0.00016 0.00019 1.89674 A16 1.93551 -0.00004 -0.00041 -0.00012 -0.00053 1.93498 A17 1.92378 0.00000 -0.00026 0.00030 0.00004 1.92382 A18 1.92166 -0.00002 -0.00033 0.00012 -0.00021 1.92145 A19 1.89459 0.00009 0.00003 0.00063 0.00066 1.89525 A20 1.90511 0.00003 0.00023 0.00009 0.00033 1.90544 A21 1.90454 0.00003 0.00022 0.00010 0.00032 1.90486 A22 1.91698 -0.00006 -0.00015 -0.00030 -0.00045 1.91653 A23 1.91749 -0.00006 -0.00014 -0.00029 -0.00043 1.91706 A24 1.92476 -0.00004 -0.00019 -0.00022 -0.00040 1.92436 A25 1.89606 0.00000 0.00035 -0.00016 0.00019 1.89626 A26 1.89068 0.00003 0.00037 -0.00004 0.00033 1.89101 A27 1.89405 0.00002 0.00031 -0.00010 0.00020 1.89425 A28 1.92192 -0.00002 -0.00032 0.00010 -0.00022 1.92170 A29 1.92393 0.00000 -0.00026 0.00029 0.00003 1.92396 A30 1.93621 -0.00004 -0.00040 -0.00011 -0.00051 1.93570 A31 1.92818 0.00002 0.00057 -0.00012 0.00046 1.92864 D1 1.07073 0.00002 0.00022 0.00037 0.00058 1.07131 D2 3.11441 -0.00002 -0.00019 0.00008 -0.00011 3.11430 D3 -1.04920 0.00000 0.00003 0.00018 0.00021 -1.04899 D4 -1.02112 0.00002 0.00027 0.00023 0.00050 -1.02062 D5 1.02256 -0.00001 -0.00014 -0.00005 -0.00019 1.02237 D6 -3.14105 0.00000 0.00008 0.00004 0.00012 -3.14092 D7 -3.11293 0.00002 0.00030 0.00009 0.00039 -3.11255 D8 -1.06925 -0.00001 -0.00011 -0.00020 -0.00030 -1.06956 D9 1.05032 0.00000 0.00011 -0.00010 0.00001 1.05033 D10 1.02939 -0.00001 -0.00093 -0.00243 -0.00336 1.02603 D11 3.13256 -0.00003 -0.00102 -0.00266 -0.00368 3.12888 D12 -1.06307 -0.00003 -0.00100 -0.00263 -0.00363 -1.06670 D13 3.10724 0.00000 -0.00115 -0.00220 -0.00336 3.10388 D14 -1.07277 -0.00002 -0.00124 -0.00244 -0.00368 -1.07645 D15 1.01478 -0.00002 -0.00122 -0.00241 -0.00363 1.01115 D16 -1.07111 -0.00001 -0.00080 -0.00211 -0.00291 -1.07402 D17 1.03206 -0.00002 -0.00089 -0.00235 -0.00324 1.02883 D18 3.11962 -0.00002 -0.00087 -0.00231 -0.00319 3.11643 D19 -3.14113 0.00000 0.00005 0.00024 0.00029 -3.14084 D20 -1.05197 0.00001 0.00003 0.00030 0.00033 -1.05164 D21 1.05261 0.00000 0.00008 0.00016 0.00023 1.05285 D22 1.05120 0.00000 0.00025 0.00023 0.00048 1.05168 D23 3.14036 0.00001 0.00023 0.00029 0.00053 3.14088 D24 -1.03824 0.00000 0.00028 0.00015 0.00043 -1.03781 D25 -1.05102 0.00000 -0.00015 0.00024 0.00009 -1.05093 D26 1.03814 0.00000 -0.00017 0.00030 0.00013 1.03827 D27 -3.14046 0.00000 -0.00012 0.00016 0.00004 -3.14042 D28 1.06329 0.00003 0.00104 0.00257 0.00361 1.06689 D29 -3.13230 0.00003 0.00106 0.00258 0.00364 -3.12866 D30 -1.02868 0.00001 0.00097 0.00237 0.00334 -1.02534 D31 -3.11892 0.00002 0.00091 0.00226 0.00317 -3.11575 D32 -1.03132 0.00002 0.00094 0.00227 0.00321 -1.02812 D33 1.07230 0.00001 0.00085 0.00206 0.00290 1.07520 D34 -1.01430 0.00002 0.00125 0.00235 0.00360 -1.01070 D35 1.07329 0.00002 0.00128 0.00236 0.00364 1.07693 D36 -3.10627 0.00000 0.00119 0.00215 0.00333 -3.10294 D37 3.14044 0.00000 -0.00006 -0.00018 -0.00024 3.14020 D38 1.10449 0.00000 -0.00050 0.00032 -0.00018 1.10431 D39 -1.10732 0.00000 0.00041 -0.00078 -0.00038 -1.10770 Item Value Threshold Converged? Maximum Force 0.000389 0.000450 YES RMS Force 0.000079 0.000300 YES Maximum Displacement 0.006401 0.001800 NO RMS Displacement 0.001697 0.001200 NO Predicted change in Energy=-1.650656D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.128451 0.353524 -0.001198 2 6 0 0.638688 1.063049 -1.245562 3 1 0 1.734149 1.007135 -1.207250 4 1 0 0.266791 0.488910 -2.103864 5 6 0 0.633238 1.065989 1.233613 6 1 0 0.285237 2.096068 1.205796 7 1 0 0.245232 0.548768 2.110744 8 1 0 1.723291 1.036156 1.232856 9 6 0 0.639648 -1.063332 -0.016730 10 1 0 0.274540 -1.574167 0.873950 11 1 0 0.269662 -1.567770 -0.909821 12 1 0 1.729927 -1.050074 -0.014959 13 6 0 -1.383916 0.352338 -0.001792 14 1 0 -1.731812 -0.187090 -0.883304 15 1 0 -1.726877 -0.148298 0.903278 16 1 0 -1.730397 1.382858 -0.030340 17 8 0 0.142702 2.356436 -1.181660 18 1 0 0.432626 2.868830 -1.949310 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.520595 0.000000 3 H 2.111879 1.097556 0.000000 4 H 2.111557 1.097555 1.795999 0.000000 5 C 1.512340 2.479182 2.678298 3.406766 0.000000 6 H 2.125529 2.683507 3.017931 3.679286 1.087631 7 H 2.124160 3.418199 3.665523 4.215088 1.089691 8 H 2.128940 2.705483 2.440302 3.681653 1.090461 9 C 1.506335 2.455916 2.627186 2.627662 2.469292 10 H 2.122079 3.402917 3.622840 3.622668 2.688576 11 H 2.130002 2.677706 2.977133 2.378168 3.415140 12 H 2.129555 2.677774 2.377748 2.978719 2.690610 13 C 1.512368 2.478508 3.406496 2.676227 2.470715 14 H 2.128604 2.704320 3.680217 2.437448 3.412478 15 H 2.124181 3.417715 4.215218 3.663830 2.674652 16 H 2.125016 2.681717 3.678228 3.014532 2.699028 17 O 2.324941 1.386700 2.086618 2.086507 2.781982 18 H 3.196001 1.948991 2.389670 2.390692 3.663533 6 7 8 9 10 6 H 0.000000 7 H 1.792950 0.000000 8 H 1.786657 1.786867 0.000000 9 C 3.406168 2.698254 2.672750 0.000000 10 H 3.685221 2.457105 3.006905 1.089756 0.000000 11 H 4.230813 3.688379 3.672129 1.090394 1.783789 12 H 3.670910 3.046183 2.430934 1.090361 1.784093 13 C 2.699062 2.674980 3.412725 2.469647 2.688646 14 H 3.694000 3.662583 4.232280 2.672560 3.006223 15 H 3.029406 2.415179 3.662678 2.698915 2.457566 16 H 2.469712 3.030356 3.693754 3.406045 3.685309 17 O 2.405837 3.757407 3.173529 3.646756 4.437629 18 H 3.251703 4.679941 3.892388 4.386299 5.266499 11 12 13 14 15 11 H 0.000000 12 H 1.789179 0.000000 13 C 2.691774 3.415107 0.000000 14 H 2.431641 3.671839 1.090448 0.000000 15 H 3.047687 3.688612 1.089684 1.787010 0.000000 16 H 3.671502 4.230040 1.087583 1.786697 1.793348 17 O 3.935659 3.935072 2.781917 3.173695 3.757125 18 H 4.559662 4.558784 3.664067 3.893559 4.680147 16 17 18 16 H 0.000000 17 O 2.404556 0.000000 18 H 3.251034 0.967414 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): 4.5734958 2.7362287 2.7259975 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 286.0345782970 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= 0.000067 0.000037 -0.000123 Rot= 1.000000 -0.000064 -0.000025 -0.000039 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=65943061. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -289.393221951 A.U. after 7 cycles NFock= 7 Conv=0.78D-08 -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 7 -0.000064075 -0.000029156 0.000125511 2 6 0.000050313 0.000029417 -0.000096752 3 1 0.000036736 0.000015926 0.000026959 4 1 -0.000038624 -0.000011667 -0.000019780 5 6 -0.000018494 -0.000042200 -0.000091810 6 1 -0.000014042 0.000049128 0.000002801 7 1 -0.000028874 -0.000016091 0.000051359 8 1 0.000053404 -0.000007603 0.000016786 9 6 -0.000030273 0.000134208 -0.000024119 10 1 -0.000016071 -0.000038326 0.000045768 11 1 -0.000011465 -0.000045297 -0.000047184 12 1 0.000065659 -0.000015722 0.000005602 13 6 0.000103721 -0.000001847 -0.000019328 14 1 -0.000026299 -0.000037708 -0.000038906 15 1 -0.000026941 -0.000019289 0.000047340 16 1 -0.000023764 0.000043087 -0.000005049 17 8 -0.000048324 -0.000019348 0.000079079 18 1 0.000037412 0.000012489 -0.000058276 ------------------------------------------------------------------- Cartesian Forces: Max 0.000134208 RMS 0.000048055 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000081016 RMS 0.000024747 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= -1.90D-06 DEPred=-1.65D-06 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 1.49D-02 DXNew= 8.4853D-01 4.4703D-02 Trust test= 1.15D+00 RLast= 1.49D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00537 0.00766 0.00766 0.00766 0.01294 Eigenvalues --- 0.05159 0.05280 0.05292 0.05911 0.06116 Eigenvalues --- 0.06193 0.06194 0.06222 0.06247 0.06256 Eigenvalues --- 0.06751 0.10094 0.13372 0.14525 0.14670 Eigenvalues --- 0.14895 0.15820 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16013 0.16168 0.17143 Eigenvalues --- 0.26555 0.30100 0.33078 0.35740 0.36499 Eigenvalues --- 0.37196 0.37229 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37272 0.37358 Eigenvalues --- 0.41633 0.46218 0.56166 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-1.02266933D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.23750 -0.27800 0.04050 Iteration 1 RMS(Cart)= 0.00058979 RMS(Int)= 0.00000030 Iteration 2 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87351 0.00008 0.00021 0.00026 0.00046 2.87397 R2 2.85791 -0.00003 -0.00027 0.00006 -0.00021 2.85770 R3 2.84656 -0.00003 -0.00027 0.00000 -0.00027 2.84629 R4 2.85796 -0.00003 -0.00027 0.00007 -0.00021 2.85775 R5 2.07408 0.00004 -0.00001 0.00007 0.00007 2.07415 R6 2.07408 0.00004 -0.00001 0.00008 0.00007 2.07415 R7 2.62048 0.00000 -0.00005 -0.00004 -0.00009 2.62039 R8 2.05532 0.00005 0.00003 0.00009 0.00012 2.05544 R9 2.05922 0.00006 0.00004 0.00010 0.00014 2.05936 R10 2.06067 0.00006 0.00002 0.00011 0.00013 2.06080 R11 2.05934 0.00006 0.00004 0.00011 0.00016 2.05949 R12 2.06055 0.00006 0.00001 0.00014 0.00016 2.06070 R13 2.06048 0.00006 0.00001 0.00014 0.00016 2.06064 R14 2.06065 0.00006 0.00002 0.00011 0.00013 2.06078 R15 2.05920 0.00006 0.00004 0.00010 0.00014 2.05934 R16 2.05523 0.00005 0.00003 0.00009 0.00012 2.05535 R17 1.82815 0.00006 -0.00002 0.00012 0.00010 1.82825 A1 1.91383 0.00000 -0.00004 0.00002 -0.00002 1.91381 A2 1.89292 -0.00001 0.00004 -0.00021 -0.00017 1.89275 A3 1.91303 0.00000 -0.00004 0.00002 -0.00002 1.91302 A4 1.91587 0.00000 0.00002 0.00001 0.00003 1.91590 A5 1.91184 0.00000 -0.00001 0.00015 0.00014 1.91198 A6 1.91625 0.00000 0.00003 0.00001 0.00003 1.91628 A7 1.85727 -0.00001 -0.00013 0.00003 -0.00010 1.85717 A8 1.85685 -0.00001 -0.00014 0.00005 -0.00010 1.85675 A9 1.85197 -0.00001 0.00002 -0.00003 -0.00001 1.85196 A10 1.91648 0.00002 0.00003 0.00025 0.00028 1.91676 A11 1.98548 0.00000 0.00010 -0.00014 -0.00005 1.98543 A12 1.98531 0.00000 0.00009 -0.00014 -0.00006 1.98526 A13 1.89494 0.00001 -0.00001 0.00008 0.00007 1.89501 A14 1.89101 0.00001 0.00001 0.00006 0.00007 1.89108 A15 1.89674 0.00001 -0.00002 0.00015 0.00013 1.89687 A16 1.93498 -0.00001 -0.00005 -0.00010 -0.00016 1.93483 A17 1.92382 0.00000 0.00006 -0.00006 0.00000 1.92382 A18 1.92145 -0.00001 0.00001 -0.00012 -0.00011 1.92134 A19 1.89525 0.00001 0.00015 -0.00006 0.00010 1.89534 A20 1.90544 0.00002 0.00004 0.00016 0.00019 1.90563 A21 1.90486 0.00002 0.00004 0.00015 0.00018 1.90504 A22 1.91653 -0.00002 -0.00008 -0.00009 -0.00017 1.91636 A23 1.91706 -0.00002 -0.00008 -0.00008 -0.00016 1.91690 A24 1.92436 -0.00002 -0.00006 -0.00007 -0.00013 1.92423 A25 1.89626 0.00001 -0.00002 0.00016 0.00014 1.89640 A26 1.89101 0.00001 0.00001 0.00006 0.00008 1.89109 A27 1.89425 0.00001 -0.00001 0.00009 0.00009 1.89434 A28 1.92170 -0.00001 0.00000 -0.00013 -0.00012 1.92158 A29 1.92396 -0.00001 0.00005 -0.00007 -0.00001 1.92395 A30 1.93570 -0.00001 -0.00005 -0.00011 -0.00016 1.93554 A31 1.92864 -0.00005 0.00001 -0.00024 -0.00024 1.92840 D1 1.07131 -0.00001 0.00010 -0.00026 -0.00016 1.07115 D2 3.11430 0.00001 0.00001 0.00006 0.00007 3.11437 D3 -1.04899 0.00000 0.00005 -0.00009 -0.00005 -1.04904 D4 -1.02062 -0.00001 0.00007 -0.00015 -0.00008 -1.02070 D5 1.02237 0.00001 -0.00002 0.00017 0.00015 1.02252 D6 -3.14092 0.00000 0.00002 0.00001 0.00003 -3.14089 D7 -3.11255 -0.00001 0.00004 -0.00005 -0.00001 -3.11256 D8 -1.06956 0.00001 -0.00005 0.00027 0.00022 -1.06934 D9 1.05033 0.00000 -0.00002 0.00012 0.00010 1.05044 D10 1.02603 0.00000 -0.00063 -0.00048 -0.00112 1.02492 D11 3.12888 0.00000 -0.00070 -0.00053 -0.00122 3.12766 D12 -1.06670 0.00000 -0.00069 -0.00055 -0.00124 -1.06794 D13 3.10388 -0.00001 -0.00059 -0.00072 -0.00132 3.10257 D14 -1.07645 -0.00001 -0.00066 -0.00077 -0.00142 -1.07788 D15 1.01115 -0.00001 -0.00065 -0.00079 -0.00144 1.00971 D16 -1.07402 0.00000 -0.00055 -0.00062 -0.00117 -1.07519 D17 1.02883 -0.00001 -0.00061 -0.00066 -0.00128 1.02755 D18 3.11643 -0.00001 -0.00060 -0.00069 -0.00129 3.11514 D19 -3.14084 0.00000 0.00006 0.00011 0.00017 -3.14067 D20 -1.05164 0.00000 0.00007 0.00006 0.00014 -1.05151 D21 1.05285 0.00000 0.00004 0.00016 0.00020 1.05305 D22 1.05168 0.00000 0.00007 0.00020 0.00027 1.05196 D23 3.14088 0.00000 0.00008 0.00016 0.00024 3.14112 D24 -1.03781 0.00000 0.00005 0.00025 0.00031 -1.03751 D25 -1.05093 0.00000 0.00005 0.00002 0.00006 -1.05086 D26 1.03827 0.00000 0.00006 -0.00003 0.00003 1.03830 D27 -3.14042 0.00000 0.00003 0.00007 0.00009 -3.14033 D28 1.06689 0.00000 0.00067 0.00038 0.00106 1.06795 D29 -3.12866 0.00000 0.00068 0.00036 0.00104 -3.12762 D30 -1.02534 0.00000 0.00062 0.00032 0.00094 -1.02440 D31 -3.11575 0.00001 0.00059 0.00052 0.00111 -3.11464 D32 -1.02812 0.00001 0.00060 0.00049 0.00109 -1.02703 D33 1.07520 0.00000 0.00054 0.00045 0.00099 1.07619 D34 -1.01070 0.00001 0.00063 0.00062 0.00125 -1.00945 D35 1.07693 0.00001 0.00064 0.00060 0.00123 1.07817 D36 -3.10294 0.00001 0.00058 0.00055 0.00114 -3.10180 D37 3.14020 0.00000 -0.00005 -0.00020 -0.00025 3.13995 D38 1.10431 0.00001 0.00005 -0.00014 -0.00010 1.10422 D39 -1.10770 -0.00002 -0.00016 -0.00024 -0.00040 -1.10810 Item Value Threshold Converged? Maximum Force 0.000081 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.002209 0.001800 NO RMS Displacement 0.000590 0.001200 YES Predicted change in Energy=-1.555899D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.128377 0.353521 -0.001092 2 6 0 0.638606 1.063242 -1.245645 3 1 0 1.734104 1.007402 -1.207244 4 1 0 0.266515 0.489121 -2.103924 5 6 0 0.633242 1.065859 1.233624 6 1 0 0.286217 2.096323 1.205392 7 1 0 0.244297 0.549356 2.110856 8 1 0 1.723334 1.034987 1.233542 9 6 0 0.639720 -1.063125 -0.016928 10 1 0 0.274643 -1.574349 0.873642 11 1 0 0.269906 -1.567622 -0.910158 12 1 0 1.730082 -1.049918 -0.015051 13 6 0 -1.383879 0.352179 -0.001697 14 1 0 -1.731884 -0.188205 -0.882666 15 1 0 -1.726899 -0.147594 0.903917 16 1 0 -1.730575 1.382668 -0.031195 17 8 0 0.142599 2.356563 -1.181641 18 1 0 0.432774 2.868922 -1.949285 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.520839 0.000000 3 H 2.112042 1.097592 0.000000 4 H 2.111723 1.097592 1.796237 0.000000 5 C 1.512228 2.479276 2.678274 3.406807 0.000000 6 H 2.125530 2.683099 3.017108 3.679002 1.087694 7 H 2.124173 3.418430 3.665941 4.215269 1.089766 8 H 2.128990 2.706252 2.440965 3.682250 1.090529 9 C 1.506190 2.455847 2.627092 2.627604 2.469108 10 H 2.122083 3.403048 3.622921 3.622689 2.688657 11 H 2.130076 2.677674 2.977060 2.378084 3.415119 12 H 2.129623 2.677896 2.377794 2.978936 2.690494 13 C 1.512257 2.478601 3.406535 2.676175 2.470654 14 H 2.128664 2.705013 3.680747 2.437999 3.412503 15 H 2.124196 3.417947 4.215396 3.664180 2.674217 16 H 2.125030 2.681407 3.678032 3.013801 2.699586 17 O 2.325097 1.386651 2.086572 2.086456 2.782112 18 H 3.196147 1.948835 2.389423 2.390608 3.663623 6 7 8 9 10 6 H 0.000000 7 H 1.792967 0.000000 8 H 1.786766 1.786916 0.000000 9 C 3.406045 2.698874 2.672072 0.000000 10 H 3.685651 2.457995 3.006138 1.089838 0.000000 11 H 4.230876 3.689008 3.671713 1.090477 1.783819 12 H 3.670566 3.047083 2.430197 1.090444 1.784126 13 C 2.699690 2.674456 3.412743 2.469468 2.688573 14 H 3.694832 3.662029 4.232382 2.671982 3.005356 15 H 3.029635 2.414136 3.662138 2.699451 2.458194 16 H 2.471013 3.030332 3.694581 3.405936 3.685590 17 O 2.405468 3.757243 3.174648 3.646636 4.437758 18 H 3.251212 4.679814 3.893488 4.386094 5.266553 11 12 13 14 15 11 H 0.000000 12 H 1.789231 0.000000 13 C 2.691829 3.415085 0.000000 14 H 2.431195 3.671581 1.090518 0.000000 15 H 3.048701 3.689093 1.089758 1.787052 0.000000 16 H 3.671336 4.230116 1.087646 1.786797 1.793363 17 O 3.935624 3.935117 2.782078 3.174731 3.757044 18 H 4.559521 4.558681 3.664331 3.894797 4.680205 16 17 18 16 H 0.000000 17 O 2.404325 0.000000 18 H 3.250862 0.967466 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): 4.5734839 2.7361767 2.7259372 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 286.0321010008 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= 0.000014 0.000030 -0.000046 Rot= 1.000000 -0.000019 -0.000012 -0.000016 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=65943061. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -289.393222134 A.U. after 6 cycles NFock= 6 Conv=0.55D-08 -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 7 -0.000004942 0.000012622 0.000002088 2 6 0.000028603 -0.000022975 -0.000027977 3 1 0.000008284 0.000001046 0.000013085 4 1 -0.000010897 -0.000007264 0.000001648 5 6 -0.000002385 0.000004201 0.000000876 6 1 -0.000005805 0.000010632 -0.000003918 7 1 -0.000008990 -0.000004016 0.000008023 8 1 0.000007830 -0.000003572 0.000001401 9 6 0.000007198 -0.000011525 -0.000001778 10 1 -0.000003966 -0.000007083 0.000009735 11 1 -0.000001955 -0.000004675 -0.000008561 12 1 0.000011641 0.000001793 0.000003838 13 6 -0.000000056 0.000001833 -0.000001181 14 1 0.000000695 -0.000008150 -0.000010874 15 1 -0.000003493 -0.000005555 0.000006798 16 1 -0.000002071 0.000009839 -0.000004250 17 8 -0.000031966 0.000026664 0.000024336 18 1 0.000012278 0.000006185 -0.000013291 ------------------------------------------------------------------- Cartesian Forces: Max 0.000031966 RMS 0.000011259 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000039283 RMS 0.000007169 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= -1.82D-07 DEPred=-1.56D-07 R= 1.17D+00 Trust test= 1.17D+00 RLast= 5.23D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.00476 0.00766 0.00766 0.00766 0.01290 Eigenvalues --- 0.05151 0.05280 0.05299 0.05912 0.06118 Eigenvalues --- 0.06193 0.06197 0.06222 0.06246 0.06252 Eigenvalues --- 0.06633 0.09986 0.13371 0.14525 0.14677 Eigenvalues --- 0.14954 0.15837 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16003 0.16031 0.16145 0.17357 Eigenvalues --- 0.27291 0.30730 0.34260 0.35740 0.36283 Eigenvalues --- 0.36980 0.37222 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37277 0.37353 Eigenvalues --- 0.37507 0.46311 0.55508 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.13642 -0.12427 -0.02933 0.01718 Iteration 1 RMS(Cart)= 0.00014499 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87397 0.00001 0.00004 0.00002 0.00006 2.87403 R2 2.85770 0.00001 -0.00003 0.00002 0.00000 2.85769 R3 2.84629 0.00002 -0.00001 0.00006 0.00005 2.84633 R4 2.85775 0.00000 -0.00003 0.00002 -0.00001 2.85775 R5 2.07415 0.00001 0.00002 0.00000 0.00002 2.07417 R6 2.07415 0.00001 0.00002 -0.00001 0.00002 2.07417 R7 2.62039 0.00004 -0.00002 0.00012 0.00011 2.62050 R8 2.05544 0.00001 0.00003 0.00000 0.00003 2.05548 R9 2.05936 0.00001 0.00004 0.00000 0.00003 2.05939 R10 2.06080 0.00001 0.00004 0.00000 0.00003 2.06083 R11 2.05949 0.00001 0.00004 0.00000 0.00004 2.05954 R12 2.06070 0.00001 0.00004 0.00000 0.00004 2.06074 R13 2.06064 0.00001 0.00004 0.00000 0.00004 2.06068 R14 2.06078 0.00001 0.00004 0.00000 0.00003 2.06081 R15 2.05934 0.00001 0.00004 0.00000 0.00003 2.05938 R16 2.05535 0.00001 0.00003 0.00000 0.00003 2.05539 R17 1.82825 0.00002 0.00003 0.00001 0.00004 1.82829 A1 1.91381 0.00000 0.00000 -0.00002 -0.00002 1.91380 A2 1.89275 0.00000 -0.00001 0.00001 0.00000 1.89275 A3 1.91302 0.00000 0.00000 -0.00003 -0.00003 1.91299 A4 1.91590 0.00000 0.00000 0.00002 0.00002 1.91592 A5 1.91198 0.00000 0.00000 0.00000 0.00001 1.91198 A6 1.91628 0.00000 0.00000 0.00002 0.00002 1.91630 A7 1.85717 0.00000 -0.00003 -0.00004 -0.00007 1.85711 A8 1.85675 -0.00001 -0.00003 -0.00004 -0.00008 1.85668 A9 1.85196 -0.00001 -0.00003 -0.00001 -0.00004 1.85192 A10 1.91676 0.00001 0.00007 0.00006 0.00013 1.91690 A11 1.98543 0.00001 0.00001 0.00002 0.00002 1.98545 A12 1.98526 0.00001 0.00000 0.00001 0.00001 1.98527 A13 1.89501 0.00000 -0.00001 0.00000 -0.00001 1.89499 A14 1.89108 0.00000 -0.00001 0.00002 0.00001 1.89109 A15 1.89687 0.00000 -0.00001 -0.00001 -0.00001 1.89685 A16 1.93483 0.00000 0.00000 0.00000 0.00000 1.93483 A17 1.92382 0.00000 0.00002 0.00000 0.00002 1.92384 A18 1.92134 0.00000 0.00001 -0.00001 0.00000 1.92133 A19 1.89534 0.00000 0.00002 0.00001 0.00003 1.89537 A20 1.90563 0.00000 0.00001 -0.00001 0.00000 1.90564 A21 1.90504 0.00000 0.00001 -0.00001 0.00000 1.90505 A22 1.91636 0.00000 -0.00002 0.00000 -0.00002 1.91635 A23 1.91690 0.00000 -0.00002 0.00000 -0.00002 1.91688 A24 1.92423 0.00000 -0.00001 0.00001 0.00000 1.92422 A25 1.89640 0.00000 0.00000 -0.00001 -0.00001 1.89639 A26 1.89109 0.00000 -0.00001 0.00002 0.00001 1.89109 A27 1.89434 0.00000 -0.00001 0.00000 0.00000 1.89434 A28 1.92158 0.00000 0.00000 -0.00001 0.00000 1.92158 A29 1.92395 0.00000 0.00002 0.00000 0.00001 1.92396 A30 1.93554 0.00000 0.00000 0.00000 0.00000 1.93554 A31 1.92840 -0.00001 -0.00007 0.00001 -0.00006 1.92835 D1 1.07115 0.00000 -0.00003 -0.00002 -0.00005 1.07110 D2 3.11437 0.00000 0.00002 0.00001 0.00003 3.11440 D3 -1.04904 0.00000 -0.00001 -0.00002 -0.00002 -1.04906 D4 -1.02070 0.00000 -0.00002 -0.00004 -0.00007 -1.02077 D5 1.02252 0.00000 0.00003 -0.00001 0.00002 1.02253 D6 -3.14089 0.00000 0.00000 -0.00004 -0.00004 -3.14093 D7 -3.11256 0.00000 -0.00002 -0.00005 -0.00007 -3.11263 D8 -1.06934 0.00000 0.00003 -0.00002 0.00001 -1.06933 D9 1.05044 0.00000 0.00001 -0.00005 -0.00004 1.05039 D10 1.02492 0.00000 -0.00012 -0.00022 -0.00034 1.02457 D11 3.12766 0.00000 -0.00014 -0.00021 -0.00034 3.12732 D12 -1.06794 0.00000 -0.00014 -0.00021 -0.00035 -1.06829 D13 3.10257 0.00000 -0.00013 -0.00021 -0.00034 3.10222 D14 -1.07788 0.00000 -0.00015 -0.00020 -0.00034 -1.07822 D15 1.00971 0.00000 -0.00015 -0.00020 -0.00035 1.00936 D16 -1.07519 0.00000 -0.00014 -0.00017 -0.00030 -1.07549 D17 1.02755 0.00000 -0.00015 -0.00016 -0.00030 1.02725 D18 3.11514 0.00000 -0.00015 -0.00016 -0.00031 3.11483 D19 -3.14067 0.00000 0.00002 0.00005 0.00007 -3.14060 D20 -1.05151 0.00000 0.00002 0.00005 0.00007 -1.05144 D21 1.05305 0.00000 0.00002 0.00004 0.00007 1.05311 D22 1.05196 0.00000 0.00002 0.00006 0.00008 1.05204 D23 3.14112 0.00000 0.00002 0.00006 0.00008 3.14120 D24 -1.03751 0.00000 0.00003 0.00005 0.00008 -1.03743 D25 -1.05086 0.00000 0.00002 0.00003 0.00005 -1.05082 D26 1.03830 0.00000 0.00002 0.00003 0.00005 1.03835 D27 -3.14033 0.00000 0.00002 0.00002 0.00005 -3.14028 D28 1.06795 0.00000 0.00011 0.00008 0.00019 1.06814 D29 -3.12762 0.00000 0.00011 0.00008 0.00018 -3.12744 D30 -1.02440 0.00000 0.00010 0.00009 0.00019 -1.02422 D31 -3.11464 0.00000 0.00012 0.00003 0.00016 -3.11449 D32 -1.02703 0.00000 0.00012 0.00003 0.00015 -1.02688 D33 1.07619 0.00000 0.00011 0.00004 0.00015 1.07634 D34 -1.00945 0.00000 0.00012 0.00008 0.00020 -1.00925 D35 1.07817 0.00000 0.00012 0.00007 0.00019 1.07835 D36 -3.10180 0.00000 0.00011 0.00008 0.00019 -3.10161 D37 3.13995 0.00000 -0.00003 -0.00019 -0.00022 3.13973 D38 1.10422 0.00001 0.00002 -0.00015 -0.00012 1.10409 D39 -1.10810 -0.00001 -0.00009 -0.00025 -0.00034 -1.10844 Item Value Threshold Converged? Maximum Force 0.000039 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000535 0.001800 YES RMS Displacement 0.000145 0.001200 YES Predicted change in Energy=-1.196165D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5208 -DE/DX = 0.0 ! ! R2 R(1,5) 1.5122 -DE/DX = 0.0 ! ! R3 R(1,9) 1.5062 -DE/DX = 0.0 ! ! R4 R(1,13) 1.5123 -DE/DX = 0.0 ! ! R5 R(2,3) 1.0976 -DE/DX = 0.0 ! ! R6 R(2,4) 1.0976 -DE/DX = 0.0 ! ! R7 R(2,17) 1.3867 -DE/DX = 0.0 ! ! R8 R(5,6) 1.0877 -DE/DX = 0.0 ! ! R9 R(5,7) 1.0898 -DE/DX = 0.0 ! ! R10 R(5,8) 1.0905 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0898 -DE/DX = 0.0 ! ! R12 R(9,11) 1.0905 -DE/DX = 0.0 ! ! R13 R(9,12) 1.0904 -DE/DX = 0.0 ! ! R14 R(13,14) 1.0905 -DE/DX = 0.0 ! ! R15 R(13,15) 1.0898 -DE/DX = 0.0 ! ! R16 R(13,16) 1.0876 -DE/DX = 0.0 ! ! R17 R(17,18) 0.9675 -DE/DX = 0.0 ! ! A1 A(2,1,5) 109.6535 -DE/DX = 0.0 ! ! A2 A(2,1,9) 108.4465 -DE/DX = 0.0 ! ! A3 A(2,1,13) 109.6077 -DE/DX = 0.0 ! ! A4 A(5,1,9) 109.7728 -DE/DX = 0.0 ! ! A5 A(5,1,13) 109.5482 -DE/DX = 0.0 ! ! A6 A(9,1,13) 109.7949 -DE/DX = 0.0 ! ! A7 A(1,2,3) 106.4082 -DE/DX = 0.0 ! ! A8 A(1,2,4) 106.3841 -DE/DX = 0.0 ! ! A9 A(1,2,17) 106.1096 -DE/DX = 0.0 ! ! A10 A(3,2,4) 109.8225 -DE/DX = 0.0 ! ! A11 A(3,2,17) 113.7568 -DE/DX = 0.0 ! ! A12 A(4,2,17) 113.7469 -DE/DX = 0.0 ! ! A13 A(1,5,6) 108.5759 -DE/DX = 0.0 ! ! A14 A(1,5,7) 108.3509 -DE/DX = 0.0 ! ! A15 A(1,5,8) 108.6825 -DE/DX = 0.0 ! ! A16 A(6,5,7) 110.8574 -DE/DX = 0.0 ! ! A17 A(6,5,8) 110.2267 -DE/DX = 0.0 ! ! A18 A(7,5,8) 110.0846 -DE/DX = 0.0 ! ! A19 A(1,9,10) 108.5951 -DE/DX = 0.0 ! ! A20 A(1,9,11) 109.1847 -DE/DX = 0.0 ! ! A21 A(1,9,12) 109.151 -DE/DX = 0.0 ! ! A22 A(10,9,11) 109.7996 -DE/DX = 0.0 ! ! A23 A(10,9,12) 109.8301 -DE/DX = 0.0 ! ! A24 A(11,9,12) 110.2501 -DE/DX = 0.0 ! ! A25 A(1,13,14) 108.6558 -DE/DX = 0.0 ! ! A26 A(1,13,15) 108.3512 -DE/DX = 0.0 ! ! A27 A(1,13,16) 108.5377 -DE/DX = 0.0 ! ! A28 A(14,13,15) 110.0985 -DE/DX = 0.0 ! ! A29 A(14,13,16) 110.2341 -DE/DX = 0.0 ! ! A30 A(15,13,16) 110.8984 -DE/DX = 0.0 ! ! A31 A(2,17,18) 110.4893 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 61.3725 -DE/DX = 0.0 ! ! D2 D(5,1,2,4) 178.4404 -DE/DX = 0.0 ! ! D3 D(5,1,2,17) -60.1055 -DE/DX = 0.0 ! ! D4 D(9,1,2,3) -58.482 -DE/DX = 0.0 ! ! D5 D(9,1,2,4) 58.5859 -DE/DX = 0.0 ! ! D6 D(9,1,2,17) -179.96 -DE/DX = 0.0 ! ! D7 D(13,1,2,3) -178.3364 -DE/DX = 0.0 ! ! D8 D(13,1,2,4) -61.2685 -DE/DX = 0.0 ! ! D9 D(13,1,2,17) 60.1855 -DE/DX = 0.0 ! ! D10 D(2,1,5,6) 58.7234 -DE/DX = 0.0 ! ! D11 D(2,1,5,7) 179.2017 -DE/DX = 0.0 ! ! D12 D(2,1,5,8) -61.1883 -DE/DX = 0.0 ! ! D13 D(9,1,5,6) 177.7639 -DE/DX = 0.0 ! ! D14 D(9,1,5,7) -61.7578 -DE/DX = 0.0 ! ! D15 D(9,1,5,8) 57.8523 -DE/DX = 0.0 ! ! D16 D(13,1,5,6) -61.6039 -DE/DX = 0.0 ! ! D17 D(13,1,5,7) 58.8744 -DE/DX = 0.0 ! ! D18 D(13,1,5,8) 178.4844 -DE/DX = 0.0 ! ! D19 D(2,1,9,10) -179.9473 -DE/DX = 0.0 ! ! D20 D(2,1,9,11) -60.2469 -DE/DX = 0.0 ! ! D21 D(2,1,9,12) 60.3351 -DE/DX = 0.0 ! ! D22 D(5,1,9,10) 60.2727 -DE/DX = 0.0 ! ! D23 D(5,1,9,11) 179.9731 -DE/DX = 0.0 ! ! D24 D(5,1,9,12) -59.4448 -DE/DX = 0.0 ! ! D25 D(13,1,9,10) -60.21 -DE/DX = 0.0 ! ! D26 D(13,1,9,11) 59.4904 -DE/DX = 0.0 ! ! D27 D(13,1,9,12) -179.9276 -DE/DX = 0.0 ! ! D28 D(2,1,13,14) 61.1889 -DE/DX = 0.0 ! ! D29 D(2,1,13,15) -179.1995 -DE/DX = 0.0 ! ! D30 D(2,1,13,16) -58.6939 -DE/DX = 0.0 ! ! D31 D(5,1,13,14) -178.4559 -DE/DX = 0.0 ! ! D32 D(5,1,13,15) -58.8443 -DE/DX = 0.0 ! ! D33 D(5,1,13,16) 61.6613 -DE/DX = 0.0 ! ! D34 D(9,1,13,14) -57.8372 -DE/DX = 0.0 ! ! D35 D(9,1,13,15) 61.7744 -DE/DX = 0.0 ! ! D36 D(9,1,13,16) -177.72 -DE/DX = 0.0 ! ! D37 D(1,2,17,18) 179.9061 -DE/DX = 0.0 ! ! D38 D(3,2,17,18) 63.267 -DE/DX = 0.0 ! ! D39 D(4,2,17,18) -63.4896 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.128377 0.353521 -0.001092 2 6 0 0.638606 1.063242 -1.245645 3 1 0 1.734104 1.007402 -1.207244 4 1 0 0.266515 0.489121 -2.103924 5 6 0 0.633242 1.065859 1.233624 6 1 0 0.286217 2.096323 1.205392 7 1 0 0.244297 0.549356 2.110856 8 1 0 1.723334 1.034987 1.233542 9 6 0 0.639720 -1.063125 -0.016928 10 1 0 0.274643 -1.574349 0.873642 11 1 0 0.269906 -1.567622 -0.910158 12 1 0 1.730082 -1.049918 -0.015051 13 6 0 -1.383879 0.352179 -0.001697 14 1 0 -1.731884 -0.188205 -0.882666 15 1 0 -1.726899 -0.147594 0.903917 16 1 0 -1.730575 1.382668 -0.031195 17 8 0 0.142599 2.356563 -1.181641 18 1 0 0.432774 2.868922 -1.949285 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.520839 0.000000 3 H 2.112042 1.097592 0.000000 4 H 2.111723 1.097592 1.796237 0.000000 5 C 1.512228 2.479276 2.678274 3.406807 0.000000 6 H 2.125530 2.683099 3.017108 3.679002 1.087694 7 H 2.124173 3.418430 3.665941 4.215269 1.089766 8 H 2.128990 2.706252 2.440965 3.682250 1.090529 9 C 1.506190 2.455847 2.627092 2.627604 2.469108 10 H 2.122083 3.403048 3.622921 3.622689 2.688657 11 H 2.130076 2.677674 2.977060 2.378084 3.415119 12 H 2.129623 2.677896 2.377794 2.978936 2.690494 13 C 1.512257 2.478601 3.406535 2.676175 2.470654 14 H 2.128664 2.705013 3.680747 2.437999 3.412503 15 H 2.124196 3.417947 4.215396 3.664180 2.674217 16 H 2.125030 2.681407 3.678032 3.013801 2.699586 17 O 2.325097 1.386651 2.086572 2.086456 2.782112 18 H 3.196147 1.948835 2.389423 2.390608 3.663623 6 7 8 9 10 6 H 0.000000 7 H 1.792967 0.000000 8 H 1.786766 1.786916 0.000000 9 C 3.406045 2.698874 2.672072 0.000000 10 H 3.685651 2.457995 3.006138 1.089838 0.000000 11 H 4.230876 3.689008 3.671713 1.090477 1.783819 12 H 3.670566 3.047083 2.430197 1.090444 1.784126 13 C 2.699690 2.674456 3.412743 2.469468 2.688573 14 H 3.694832 3.662029 4.232382 2.671982 3.005356 15 H 3.029635 2.414136 3.662138 2.699451 2.458194 16 H 2.471013 3.030332 3.694581 3.405936 3.685590 17 O 2.405468 3.757243 3.174648 3.646636 4.437758 18 H 3.251212 4.679814 3.893488 4.386094 5.266553 11 12 13 14 15 11 H 0.000000 12 H 1.789231 0.000000 13 C 2.691829 3.415085 0.000000 14 H 2.431195 3.671581 1.090518 0.000000 15 H 3.048701 3.689093 1.089758 1.787052 0.000000 16 H 3.671336 4.230116 1.087646 1.786797 1.793363 17 O 3.935624 3.935117 2.782078 3.174731 3.757044 18 H 4.559521 4.558681 3.664331 3.894797 4.680205 16 17 18 16 H 0.000000 17 O 2.404325 0.000000 18 H 3.250862 0.967466 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): 4.5734839 2.7361767 2.7259372 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.34190 -14.64137 -10.46952 -10.41282 -10.40387 Alpha occ. eigenvalues -- -10.40386 -1.23888 -1.17386 -0.92220 -0.91706 Alpha occ. eigenvalues -- -0.90694 -0.79692 -0.73185 -0.69966 -0.69920 Alpha occ. eigenvalues -- -0.66105 -0.63920 -0.60274 -0.58961 -0.58421 Alpha occ. eigenvalues -- -0.57462 -0.57121 -0.57102 -0.54091 -0.46629 Alpha virt. eigenvalues -- -0.11993 -0.09179 -0.06442 -0.06433 -0.05990 Alpha virt. eigenvalues -- -0.04476 -0.02453 -0.01984 -0.01405 -0.00498 Alpha virt. eigenvalues -- -0.00464 0.00334 0.01530 0.02203 0.04011 Alpha virt. eigenvalues -- 0.05272 0.06478 0.29044 0.29931 0.30277 Alpha virt. eigenvalues -- 0.32437 0.33192 0.37568 0.42036 0.42696 Alpha virt. eigenvalues -- 0.47071 0.52048 0.55412 0.55678 0.57982 Alpha virt. eigenvalues -- 0.62194 0.62453 0.63977 0.67187 0.67420 Alpha virt. eigenvalues -- 0.69168 0.70029 0.71262 0.72175 0.72899 Alpha virt. eigenvalues -- 0.73565 0.74560 0.75320 0.78065 0.78480 Alpha virt. eigenvalues -- 0.84835 0.89320 1.00388 1.04517 1.13617 Alpha virt. eigenvalues -- 1.16082 1.24962 1.27996 1.29351 1.31146 Alpha virt. eigenvalues -- 1.31247 1.41963 1.45002 1.56042 1.62160 Alpha virt. eigenvalues -- 1.62403 1.63671 1.64541 1.65724 1.67055 Alpha virt. eigenvalues -- 1.68245 1.70877 1.76668 1.79023 1.82902 Alpha virt. eigenvalues -- 1.82932 1.84635 1.86852 1.86988 1.88235 Alpha virt. eigenvalues -- 1.91250 1.91987 1.92640 1.92943 1.93526 Alpha virt. eigenvalues -- 1.97069 2.09943 2.11723 2.15820 2.21495 Alpha virt. eigenvalues -- 2.23434 2.23957 2.35184 2.37443 2.40706 Alpha virt. eigenvalues -- 2.43399 2.45110 2.46859 2.46954 2.47485 Alpha virt. eigenvalues -- 2.49901 2.50753 2.54047 2.63360 2.67345 Alpha virt. eigenvalues -- 2.68968 2.70139 2.71346 2.74379 2.74618 Alpha virt. eigenvalues -- 2.75407 2.83453 2.98223 3.04613 3.05600 Alpha virt. eigenvalues -- 3.07431 3.21436 3.22078 3.23073 3.24387 Alpha virt. eigenvalues -- 3.24904 3.28046 3.31201 3.32477 3.83880 Alpha virt. eigenvalues -- 4.00496 4.32690 4.33575 4.34322 4.34540 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.878165 0.221593 -0.036460 -0.036532 0.228394 -0.027525 2 C 0.221593 4.703079 0.385476 0.385517 -0.038926 -0.005752 3 H -0.036460 0.385476 0.577854 -0.046742 -0.007927 -0.000190 4 H -0.036532 0.385517 -0.046742 0.577919 0.005103 0.000274 5 C 0.228394 -0.038926 -0.007927 0.005103 4.939454 0.390766 6 H -0.027525 -0.005752 -0.000190 0.000274 0.390766 0.467710 7 H -0.029399 0.003905 -0.000082 -0.000135 0.390352 -0.021773 8 H -0.029465 -0.002206 0.004088 -0.000080 0.387625 -0.021464 9 C 0.240359 -0.041657 -0.001166 -0.001176 -0.042121 0.003522 10 H -0.028192 0.003577 -0.000103 -0.000105 -0.003021 0.000018 11 H -0.028894 -0.003422 -0.000778 0.004551 0.004010 -0.000179 12 H -0.028925 -0.003435 0.004550 -0.000773 -0.003441 0.000013 13 C 0.228404 -0.038986 0.005100 -0.007955 -0.046407 -0.002390 14 H -0.029498 -0.002216 -0.000080 0.004109 0.003832 0.000030 15 H -0.029407 0.003906 -0.000136 -0.000082 -0.003537 -0.000409 16 H -0.027564 -0.005770 0.000276 -0.000195 -0.002398 0.002618 17 O -0.060079 0.251859 -0.035953 -0.035996 -0.002382 0.010279 18 H 0.004694 -0.019184 -0.002117 -0.002079 0.000177 -0.000243 7 8 9 10 11 12 1 N -0.029399 -0.029465 0.240359 -0.028192 -0.028894 -0.028925 2 C 0.003905 -0.002206 -0.041657 0.003577 -0.003422 -0.003435 3 H -0.000082 0.004088 -0.001166 -0.000103 -0.000778 0.004550 4 H -0.000135 -0.000080 -0.001176 -0.000105 0.004551 -0.000773 5 C 0.390352 0.387625 -0.042121 -0.003021 0.004010 -0.003441 6 H -0.021773 -0.021464 0.003522 0.000018 -0.000179 0.000013 7 H 0.505872 -0.024502 -0.003226 0.003152 0.000022 -0.000394 8 H -0.024502 0.510591 -0.002983 -0.000421 0.000014 0.003299 9 C -0.003226 -0.002983 4.919938 0.392233 0.388991 0.389011 10 H 0.003152 -0.000421 0.392233 0.493716 -0.022795 -0.022765 11 H 0.000022 0.000014 0.388991 -0.022795 0.502740 -0.023724 12 H -0.000394 0.003299 0.389011 -0.022765 -0.023724 0.502762 13 C -0.003548 0.003829 -0.042082 -0.003010 -0.003439 0.004010 14 H 0.000046 -0.000202 -0.002975 -0.000422 0.003292 0.000014 15 H 0.003272 0.000046 -0.003228 0.003155 -0.000391 0.000021 16 H -0.000408 0.000030 0.003524 0.000019 0.000012 -0.000180 17 O 0.000196 -0.000691 0.002134 -0.000078 0.000007 0.000006 18 H 0.000000 -0.000026 -0.000130 0.000004 -0.000003 -0.000003 13 14 15 16 17 18 1 N 0.228404 -0.029498 -0.029407 -0.027564 -0.060079 0.004694 2 C -0.038986 -0.002216 0.003906 -0.005770 0.251859 -0.019184 3 H 0.005100 -0.000080 -0.000136 0.000276 -0.035953 -0.002117 4 H -0.007955 0.004109 -0.000082 -0.000195 -0.035996 -0.002079 5 C -0.046407 0.003832 -0.003537 -0.002398 -0.002382 0.000177 6 H -0.002390 0.000030 -0.000409 0.002618 0.010279 -0.000243 7 H -0.003548 0.000046 0.003272 -0.000408 0.000196 0.000000 8 H 0.003829 -0.000202 0.000046 0.000030 -0.000691 -0.000026 9 C -0.042082 -0.002975 -0.003228 0.003524 0.002134 -0.000130 10 H -0.003010 -0.000422 0.003155 0.000019 -0.000078 0.000004 11 H -0.003439 0.003292 -0.000391 0.000012 0.000007 -0.000003 12 H 0.004010 0.000014 0.000021 -0.000180 0.000006 -0.000003 13 C 4.939480 0.387629 0.390372 0.390767 -0.002454 0.000178 14 H 0.387629 0.510634 -0.024492 -0.021470 -0.000690 -0.000026 15 H 0.390372 -0.024492 0.505796 -0.021739 0.000194 0.000000 16 H 0.390767 -0.021470 -0.021739 0.467682 0.010317 -0.000244 17 O -0.002454 -0.000690 0.000194 0.010317 8.082746 0.299677 18 H 0.000178 -0.000026 0.000000 -0.000244 0.299677 0.356659 Mulliken charges: 1 1 N -0.409670 2 C 0.202643 3 H 0.154388 4 H 0.154376 5 C -0.199553 6 H 0.204695 7 H 0.176650 8 H 0.172517 9 C -0.198969 10 H 0.185039 11 H 0.179986 12 H 0.179953 13 C -0.199497 14 H 0.172486 15 H 0.176659 16 H 0.204722 17 O -0.519092 18 H 0.362667 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.409670 2 C 0.511407 5 C 0.354309 9 C 0.346009 13 C 0.354370 17 O -0.156426 Electronic spatial extent (au): = 695.8001 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4232 Y= 1.9870 Z= -1.4865 Tot= 2.8607 Quadrupole moment (field-independent basis, Debye-Ang): XX= -30.6234 YY= -28.0047 ZZ= -26.2435 XY= 2.2163 XZ= -1.8219 YZ= -4.6994 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.3329 YY= 0.2858 ZZ= 2.0470 XY= 2.2163 XZ= -1.8219 YZ= -4.6994 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -13.9445 YYY= -52.2293 ZZZ= 7.6384 XYY= 2.1875 XXY= -20.3863 XXZ= 5.7099 XZZ= -0.0927 YZZ= -5.7403 YYZ= -9.5316 XYZ= -4.7066 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -178.5969 YYYY= -320.7723 ZZZZ= -198.7457 XXXY= -10.0440 XXXZ= 3.2030 YYYX= 3.5277 YYYZ= -8.7410 ZZZX= -4.2178 ZZZY= 9.8043 XXYY= -92.6165 XXZZ= -69.0176 YYZZ= -52.4918 XXYZ= 13.2710 YYXZ= -12.1663 ZZXY= 11.4943 N-N= 2.860321010008D+02 E-N=-1.234276986290D+03 KE= 2.866396836433D+02 1\1\GINC-CX1-29-10-2\FOpt\RB3LYP\6-31G(d,p)\C4H12N1O1(1+)\SCAN-USER-1\ 13-Oct-2013\0\\# opt b3lyp/6-31g(d,p) geom=connectivity nosymm\\[N(CH3 )3(CH2OH)]+ opimisation\\1,1\N,0.1283774185,0.3535212014,-0.0010916322 \C,0.6386062122,1.0632417514,-1.2456454272\H,1.7341044685,1.0074019741 ,-1.2072441639\H,0.266514892,0.489121496,-2.1039236885\C,0.6332416211, 1.065859076,1.2336236513\H,0.2862172688,2.0963231158,1.2053924725\H,0. 2442967516,0.5493555925,2.1108561598\H,1.7233337807,1.0349867622,1.233 541647\C,0.6397197686,-1.0631251616,-0.0169279376\H,0.2746427584,-1.57 43490632,0.8736421513\H,0.2699059749,-1.5676221613,-0.910158235\H,1.73 00818252,-1.049917745,-0.015050886\C,-1.383879036,0.3521792973,-0.0016 968575\H,-1.7318835135,-0.1882047506,-0.882666058\H,-1.7268990422,-0.1 475939689,0.9039173686\H,-1.7305750404,1.3826675766,-0.0311950967\O,0. 1425990394,2.3565631007,-1.1816406496\H,0.4327743325,2.8689217967,-1.9 492850783\\Version=ES64L-G09RevD.01\HF=-289.3932221\RMSD=5.502e-09\RMS F=1.126e-05\Dipole=0.3013649,-0.5053666,-0.198859\Quadrupole=-1.734418 6,0.2125145,1.5219041,1.6477642,-1.3545205,-3.4938774\PG=C01 [X(C4H12N 1O1)]\\@ QED = W**5 (WHICH WAS WHAT WE WANTED) Job cpu time: 0 days 0 hours 7 minutes 19.7 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Sun Oct 13 15:09:13 2013.